WorldWideScience

Sample records for quantitative structure activity

  1. Quantitative Structure-Activity Relationship Analysis of the ...

    African Journals Online (AJOL)

    Erah

    Quantitative Structure-Activity Relationship Analysis of the Anticonvulsant ... Two types of molecular descriptors, including the 2D autocorrelation ..... It is based on the simulation of natural .... clustering anticonvulsant, antidepressant, and.

  2. Designing a Quantitative Structure-Activity Relationship for the ...

    Science.gov (United States)

    Toxicokinetic models serve a vital role in risk assessment by bridging the gap between chemical exposure and potentially toxic endpoints. While intrinsic metabolic clearance rates have a strong impact on toxicokinetics, limited data is available for environmentally relevant chemicals including nearly 8000 chemicals tested for in vitro bioactivity in the Tox21 program. To address this gap, a quantitative structure-activity relationship (QSAR) for intrinsic metabolic clearance rate was developed to offer reliable in silico predictions for a diverse array of chemicals. Models were constructed with curated in vitro assay data for both pharmaceutical-like chemicals (ChEMBL database) and environmentally relevant chemicals (ToxCast screening) from human liver microsomes (2176 from ChEMBL) and human hepatocytes (757 from ChEMBL and 332 from ToxCast). Due to variability in the experimental data, a binned approach was utilized to classify metabolic rates. Machine learning algorithms, such as random forest and k-nearest neighbor, were coupled with open source molecular descriptors and fingerprints to provide reasonable estimates of intrinsic metabolic clearance rates. Applicability domains defined the optimal chemical space for predictions, which covered environmental chemicals well. A reduced set of informative descriptors (including relative charge and lipophilicity) and a mixed training set of pharmaceuticals and environmentally relevant chemicals provided the best intr

  3. Quantitative Structure ‒ Antiprotozoal Activity Relationships of Sesquiterpene Lactones

    Directory of Open Access Journals (Sweden)

    Reto Brun

    2009-06-01

    Full Text Available Prompted by results of our previous studies where we found high activity of some sesquiterpene lactones (STLs against Trypanosoma brucei rhodesiense (which causes East African sleeping sickness, we have now conducted a structure-(in-vitro-activity study on a set of 40 STLs against T. brucei rhodesiense, T. cruzi, Leishmania donovani and Plasmodium falciparum. Furthermore, cytotoxic activity against L6 rat skeletal myoblast cells was assessed. Some of the compounds possess high activity, especially against T. brucei (e.g. helenalin and some of its esters with IC50-values of 0.05-0.1 µM, which is about 10 times lower than their cytotoxic activity. It was found that all investigated antiprotozoal activities are significantly correlated with cytotoxicity and the major determinants for activity are a,b-unsaturated structural elements, also known to be essential for other biological activities of STLs. It was observed, however, that certain compounds are considerably more toxic against protozoa than against mammalian cells while others are more cytotoxic than active against the protozoa. A comparative QSAR analysis was therefore undertaken, in order to discern the antiparasitic activity of STLs against T. brucei and cytotoxicity. Both activities were found to depend to a large extent on the same structural elements and molecular properties. The observed variance in the biological data can be explained in terms of subtle variations in the relative influences of various molecular descriptors.

  4. Quantitative structure-activity relationships of salicylamide neuroleptic agents.

    Science.gov (United States)

    Gupta, S P; Saha, R N; Singh, P

    1990-05-01

    The in vitro antidopamine activity of substituted N-[(1-alkyl-2-pyrrolidinyl)methyl]-6-methoxysalicylamides was found to be well correlated with the hydrophobic and electronic nature of substituents at the 3-position, and with the steric nature of groups replacing the hydrogen atom of the salicyl hydroxy group. In contrast, only the hydrophobic and steric characteristics were found to be important in the in vivo activity of these neuroleptics. This difference suggests that different mechanisms are probably involved in their in vitro and in vivo actions, and that the relevant receptors are slightly different in structure. The in vitro results suggest that electron donation by the 3-substituent strengthens the formation of a hydrogen bond between the carbonyl group of the amide moiety and a hydrogen of the receptor.

  5. Structure modification and functionality of whey proteins: quantitative structure-activity relationship approach.

    Science.gov (United States)

    Nakai, S; Li-Chan, E

    1985-10-01

    According to the original idea of quantitative structure-activity relationship, electric, hydrophobic, and structural parameters should be taken into consideration for elucidating functionality. Changes in these parameters are reflected in the property of protein solubility upon modification of whey proteins by heating. Although solubility is itself a functional property, it has been utilized to explain other functionalities of proteins. However, better correlations were obtained when hydrophobic parameters of the proteins were used in conjunction with solubility. Various treatments reported in the literature were applied to whey protein concentrate in an attempt to obtain whipping and gelling properties similar to those of egg white. Mapping simplex optimization was used to search for the best results. Improvement in whipping properties by pepsin hydrolysis may have been due to higher protein solubility, and good gelling properties resulting from polyphosphate treatment may have been due to an increase in exposable hydrophobicity. However, the results of angel food cake making were still unsatisfactory.

  6. Quantitative structure-activity relationship (QSAR) for insecticides: development of predictive in vivo insecticide activity models.

    Science.gov (United States)

    Naik, P K; Singh, T; Singh, H

    2009-07-01

    Quantitative structure-activity relationship (QSAR) analyses were performed independently on data sets belonging to two groups of insecticides, namely the organophosphates and carbamates. Several types of descriptors including topological, spatial, thermodynamic, information content, lead likeness and E-state indices were used to derive quantitative relationships between insecticide activities and structural properties of chemicals. A systematic search approach based on missing value, zero value, simple correlation and multi-collinearity tests as well as the use of a genetic algorithm allowed the optimal selection of the descriptors used to generate the models. The QSAR models developed for both organophosphate and carbamate groups revealed good predictability with r(2) values of 0.949 and 0.838 as well as [image omitted] values of 0.890 and 0.765, respectively. In addition, a linear correlation was observed between the predicted and experimental LD(50) values for the test set data with r(2) of 0.871 and 0.788 for both the organophosphate and carbamate groups, indicating that the prediction accuracy of the QSAR models was acceptable. The models were also tested successfully from external validation criteria. QSAR models developed in this study should help further design of novel potent insecticides.

  7. Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds

    Directory of Open Access Journals (Sweden)

    Károly Héberger

    2004-12-01

    Full Text Available A quantitative structure – antioxidant activity relationship (QSAR study of 36 flavonoids was performed using the partial least squares projection of latent structures (PLS method. The chemical structures of the flavonoids have been characterized by constitutional descriptors, two-dimensional topological and connectivity indices. Our PLS model gave a proper description and a suitable prediction of the antioxidant activities of a diverse set of flavonoids having clustering tendency.

  8. Quantitative Structure-Activity Relationships and Docking Studies of Calcitonin Gene-Related Peptide Antagonists

    DEFF Research Database (Denmark)

    Jenssen, Håvard; Mehrabian, Mohadeseh; Kyani, Anahita

    2012-01-01

    Defining the role of calcitonin gene-related peptide in migraine pathogenesis could lead to the application of calcitonin gene-related peptide antagonists as novel migraine therapeutics. In this work, quantitative structure-activity relationship modeling of biological activities of a large range...... of calcitonin gene-related peptide antagonists was performed using a panel of physicochemical descriptors. The computational studies evaluated different variable selection techniques and demonstrated shuffling stepwise multiple linear regression to be superior over genetic algorithm-multiple linear regression....... The linear quantitative structure-activity relationship model revealed better statistical parameters of cross-validation in comparison with the non-linear support vector regression technique. Implementing only five peptide descriptors into this linear quantitative structure-activity relationship model...

  9. Quantitative structure-activity relationships for green algae growth inhibition by polymer particles.

    NARCIS (Netherlands)

    Nolte, Tom M; Peijnenburg, Willie J G M; Hendriks, A Jan; van de Meent, Dik

    After use and disposal of chemical products, many types of polymer particles end up in the aquatic environment with potential toxic effects to primary producers like green algae. In this study, we have developed Quantitative Structure-Activity Relationships (QSARs) for a set of highly structural

  10. A Quantitative Structure-Activity Relationships (QSAR Study of Piperine Based Derivatives with Leishmanicidal Activity

    Directory of Open Access Journals (Sweden)

    Edilson Beserra Alencar Filho

    2017-04-01

    Full Text Available Leishmaniasis is a parasitic disease which represents a serious public health problem in developing countries. It is considered a neglected tropical disease, for which there is little initiative in the search for therapeutic alternatives by pharmaceutical industry. Natural products remain a great source of inspiration for obtaining bioactive molecules. In 2010, Singh and co-workers published the synthesis and in vitro biological activity of piperoyl-aminoacid conjugates, as well as of piperine, against cellular cultures of Leishmania donovani. The piperine is an alkaloid isolated from Piper nigrum that has many activities described in the literature. In this work, we present a Quantitative Structure-Activity Study of piperine derivatives tested by Singh and co-workers, aiming to highlight important molecular features for leishmanicidal activity, obtaining a mathematical model to predict the activity of new analogs. Compounds were submitted to a geometry optimization computational procedure at semiempirical level of quantum theory. Molecular descriptors for the set of compounds were calculated by E-Dragon online plataform, followed by a variable selection procedure using Ordered Predictors Selection algorithm. Validation parameters obtained showed that a good QSAR model, based on multiple linear regression, was obtained (R2 = 0.85; Q2 = 0.69, and the following conclusions regarding the structure-activity relationship were elucidated: Compounds with electronegative atoms on different substituent groups of analogs, absence of unsaturation on lateral chain, presence of ester instead of carboxyl, and large volumes (due the presence of additional aromatic rings trends to increase the activity against promastigote forms of leishmania. DOI: http://dx.doi.org/10.17807/orbital.v9i1.893

  11. A biology-based approach for quantitative structure-activity relationships (QSARs) in ecotoxicity.

    NARCIS (Netherlands)

    Jager, T.; Kooijman, S.A.L.M.

    2009-01-01

    Quantitative structure-activity relationships (QSARs) for ecotoxicity can be used to fill data gaps and limit toxicity testing on animals. QSAR development may additionally reveal mechanistic information based on observed patterns in the data. However, the use of descriptive summary statistics for

  12. Validation of Quantitative Structure-Activity Relationship (QSAR Model for Photosensitizer Activity Prediction

    Directory of Open Access Journals (Sweden)

    Sharifuddin M. Zain

    2011-11-01

    Full Text Available Photodynamic therapy is a relatively new treatment method for cancer which utilizes a combination of oxygen, a photosensitizer and light to generate reactive singlet oxygen that eradicates tumors via direct cell-killing, vasculature damage and engagement of the immune system. Most of photosensitizers that are in clinical and pre-clinical assessments, or those that are already approved for clinical use, are mainly based on cyclic tetrapyrroles. In an attempt to discover new effective photosensitizers, we report the use of the quantitative structure-activity relationship (QSAR method to develop a model that could correlate the structural features of cyclic tetrapyrrole-based compounds with their photodynamic therapy (PDT activity. In this study, a set of 36 porphyrin derivatives was used in the model development where 24 of these compounds were in the training set and the remaining 12 compounds were in the test set. The development of the QSAR model involved the use of the multiple linear regression analysis (MLRA method. Based on the method, r2 value, r2 (CV value and r2 prediction value of 0.87, 0.71 and 0.70 were obtained. The QSAR model was also employed to predict the experimental compounds in an external test set. This external test set comprises 20 porphyrin-based compounds with experimental IC50 values ranging from 0.39 µM to 7.04 µM. Thus the model showed good correlative and predictive ability, with a predictive correlation coefficient (r2 prediction for external test set of 0.52. The developed QSAR model was used to discover some compounds as new lead photosensitizers from this external test set.

  13. Calculation of Quantitative Structure-Activity Relationship Descriptors of Artemisinin Derivatives

    Directory of Open Access Journals (Sweden)

    Jambalsuren Bayarmaa

    2008-06-01

    Full Text Available Quantitative structure-activity relationships are based on the construction of predictive models using a set of known molecules and associated activity value. This accurate methodology, developed with adequate mathematical and computational tools, leads to a faster, cheaper and more comprehensive design of new products, reducing the experimental synthesis and testing on animals. Preparation of the QSAR models of artemisinin derivatives was carried out by the genetic function algorithm (GFA method for 91 molecules. The results show some relationships to the observed antimalarial activities of the artemisinin derivatives. The most statistically signi fi cant regression equation obtained from the fi nal GFA relates to two molecular descriptors.

  14. Quantitative structure-activity relationship of some 1-benzylbenzimidazole derivatives as antifungal agents

    Directory of Open Access Journals (Sweden)

    Podunavac-Kuzmanović Sanja O.

    2007-01-01

    Full Text Available In the present study, the antifungal activity of some 1-benzylbenzimidazole derivatives against yeast Saccharomyces cerevisiae was investigated. The tested benzimidazoles displayed in vitro antifungal activity and minimum inhibitory concentration (MIC was determined for all the compounds. Quantitative structure-activity relationship (QSAR has been used to study the relationships between the antifungal activity and lipophilicity parameter, logP, calculated by using CS Chem-Office Software version 7.0. The results are discussed on the basis of statistical data. The best QSAR model for prediction of antifungal activity of the investigated series of benzimidazoles was developed. High agreement between experimental and predicted inhibitory values was obtained. The results of this study indicate that the lipophilicity parameter has a significant effect on antifungal activity of this class of compounds, which simplify design of new biologically active molecules.

  15. Quantitative Structure activity relationship and risk analysis of some pesticides in the cattle milk

    OpenAIRE

    Faqir Muhammad*, Ijaz Javed, Masood Akhtar1, Zia-ur-Rahman, Mian Muhammad Awais1, Muhammad Kashif Saleemi2 and Muhammad Irfan Anwar3

    2012-01-01

    Milk of cattle was collected from various localities of Faisalabad, Pakistan. Pesticides concentration was determined by HPLC using solid phase microextraction. The residue analysis revealed that about 40% milk samples were contaminated with pesticides. The mean±SE levels (ppm) of cyhalothrin, endosulfan, chlorpyrifos and cypermethrin were 0.38±0.02, 0.26±0.02, 0.072±0.01 and 0.085±0.02, respectively. Quantitative structure activity relationship (QSAR) models were used to predict the residues...

  16. Quantitative structure-activity relationships of selective antagonists of glucagon receptor using QuaSAR descriptors.

    Science.gov (United States)

    Manoj Kumar, Palanivelu; Karthikeyan, Chandrabose; Hari Narayana Moorthy, Narayana Subbiah; Trivedi, Piyush

    2006-11-01

    In the present paper, quantitative structure activity relationship (QSAR) approach was applied to understand the affinity and selectivity of a novel series of triaryl imidazole derivatives towards glucagon receptor. Statistically significant and highly predictive QSARs were derived for glucagon receptor inhibition by triaryl imidazoles using QuaSAR descriptors of molecular operating environment (MOE) employing computer-assisted multiple regression procedure. The generated QSAR models revealed that factors related to hydrophobicity, molecular shape and geometry predominantly influences glucagon receptor binding affinity of the triaryl imidazoles indicating the relevance of shape specific steric interactions between the molecule and the receptor. Further, QSAR models formulated for selective inhibition of glucagon receptor over p38 mitogen activated protein (MAP) kinase of the compounds in the series highlights that the same structural features, which influence the glucagon receptor affinity, also contribute to their selective inhibition.

  17. QUANTITATIVE ELECTRONIC STRUCTURE - ACTIVITY RELATIONSHIP OF ANTIMALARIAL COMPOUND OF ARTEMISININ DERIVATIVES USING PRINCIPAL COMPONENT REGRESSION APPROACH

    Directory of Open Access Journals (Sweden)

    Paul Robert Martin Werfette

    2010-06-01

    Full Text Available Analysis of quantitative structure - activity relationship (QSAR for a series of antimalarial compound artemisinin derivatives has been done using principal component regression. The descriptors for QSAR study were representation of electronic structure i.e. atomic net charges of the artemisinin skeleton calculated by AM1 semi-empirical method. The antimalarial activity of the compound was expressed in log 1/IC50 which is an experimental data. The main purpose of the principal component analysis approach is to transform a large data set of atomic net charges to simplify into a data set which known as latent variables. The best QSAR equation to analyze of log 1/IC50 can be obtained from the regression method as a linear function of several latent variables i.e. x1, x2, x3, x4 and x5. The best QSAR model is expressed in the following equation,  (;;   Keywords: QSAR, antimalarial, artemisinin, principal component regression

  18. Quantitative structure activity relationship (QSAR) of piperine analogs for bacterial NorA efflux pump inhibitors.

    Science.gov (United States)

    Nargotra, Amit; Sharma, Sujata; Koul, Jawahir Lal; Sangwan, Pyare Lal; Khan, Inshad Ali; Kumar, Ashwani; Taneja, Subhash Chander; Koul, Surrinder

    2009-10-01

    Quantitative structure activity relationship (QSAR) analysis of piperine analogs as inhibitors of efflux pump NorA from Staphylococcus aureus has been performed in order to obtain a highly accurate model enabling prediction of inhibition of S. aureus NorA of new chemical entities from natural sources as well as synthetic ones. Algorithm based on genetic function approximation method of variable selection in Cerius2 was used to generate the model. Among several types of descriptors viz., topological, spatial, thermodynamic, information content and E-state indices that were considered in generating the QSAR model, three descriptors such as partial negative surface area of the compounds, area of the molecular shadow in the XZ plane and heat of formation of the molecules resulted in a statistically significant model with r(2)=0.962 and cross-validation parameter q(2)=0.917. The validation of the QSAR models was done by cross-validation, leave-25%-out and external test set prediction. The theoretical approach indicates that the increase in the exposed partial negative surface area increases the inhibitory activity of the compound against NorA whereas the area of the molecular shadow in the XZ plane is inversely proportional to the inhibitory activity. This model also explains the relationship of the heat of formation of the compound with the inhibitory activity. The model is not only able to predict the activity of new compounds but also explains the important regions in the molecules in quantitative manner.

  19. Using quantitative structure-activity relationships (QSAR) to predict toxic endpoints for polycyclic aromatic hydrocarbons (PAH).

    Science.gov (United States)

    Bruce, Erica D; Autenrieth, Robin L; Burghardt, Robert C; Donnelly, K C; McDonald, Thomas J

    2008-01-01

    Quantitative structure-activity relationships (QSAR) offer a reliable, cost-effective alternative to the time, money, and animal lives necessary to determine chemical toxicity by traditional methods. Additionally, humans are exposed to tens of thousands of chemicals in their lifetimes, necessitating the determination of chemical toxicity and screening for those posing the greatest risk to human health. This study developed models to predict toxic endpoints for three bioassays specific to several stages of carcinogenesis. The ethoxyresorufin O-deethylase assay (EROD), the Salmonella/microsome assay, and a gap junction intercellular communication (GJIC) assay were chosen for their ability to measure toxic endpoints specific to activation-, induction-, and promotion-related effects of polycyclic aromatic hydrocarbons (PAH). Shape-electronic, spatial, information content, and topological descriptors proved to be important descriptors in predicting the toxicity of PAH in these bioassays. Bioassay-based toxic equivalency factors (TEF(B)) were developed for several PAH using the quantitative structure-toxicity relationships (QSTR) developed. Predicting toxicity for a specific PAH compound, such as a bioassay-based potential potency (PP(B)) or a TEF(B), is possible by combining the predicted behavior from the QSTR models. These toxicity estimates may then be incorporated into a risk assessment for compounds that lack toxicity data. Accurate toxicity predictions are made by examining each type of endpoint important to the process of carcinogenicity, and a clearer understanding between composition and toxicity can be obtained.

  20. Quantitative structure-activity relationship modeling on in vitro endocrine effects and metabolic stability involving 26 selected brominated flame retardants

    NARCIS (Netherlands)

    Harju, M.; Hamers, T.; Kamstra, J.H.; Sonneveld, E.; Boon, J.P.

    2007-01-01

    In this work, quantitative structure-activity relationships (QSARs) were developed to aid human and environmental risk assessment processes for brominated flame retardants (BFRs). Brominated flame retardants, such as the high-production-volume chemicals polybrominated diphenyl ethers (PBDEs),

  1. Quantitative structure-activation barrier relationship modeling for Diels-Alder ligations utilizing quantum chemical structural descriptors.

    Science.gov (United States)

    Nandi, Sisir; Monesi, Alessandro; Drgan, Viktor; Merzel, Franci; Novič, Marjana

    2013-10-30

    In the present study, we show the correlation of quantum chemical structural descriptors with the activation barriers of the Diels-Alder ligations. A set of 72 non-catalysed Diels-Alder reactions were subjected to quantitative structure-activation barrier relationship (QSABR) under the framework of theoretical quantum chemical descriptors calculated solely from the structures of diene and dienophile reactants. Experimental activation barrier data were obtained from literature. Descriptors were computed using Hartree-Fock theory using 6-31G(d) basis set as implemented in Gaussian 09 software. Variable selection and model development were carried out by stepwise multiple linear regression methodology. Predictive performance of the quantitative structure-activation barrier relationship (QSABR) model was assessed by training and test set concept and by calculating leave-one-out cross-validated Q2 and predictive R2 values. The QSABR model can explain and predict 86.5% and 80% of the variances, respectively, in the activation energy barrier training data. Alternatively, a neural network model based on back propagation of errors was developed to assess the nonlinearity of the sought correlations between theoretical descriptors and experimental reaction barriers. A reasonable predictability for the activation barrier of the test set reactions was obtained, which enabled an exploration and interpretation of the significant variables responsible for Diels-Alder interaction between dienes and dienophiles. Thus, studies in the direction of QSABR modelling that provide efficient and fast prediction of activation barriers of the Diels-Alder reactions turn out to be a meaningful alternative to transition state theory based computation.

  2. Quantitative Structure Activity Relationship of Cinnamaldehyde Compounds against Wood-Decaying Fungi

    Directory of Open Access Journals (Sweden)

    Dongmei Yang

    2016-11-01

    Full Text Available Cinnamaldehyde, of the genius Cinnamomum, is a major constituent of the bark of the cinnamon tree and possesses broad-spectrum antimicrobial activity. In this study, we used best multiple linear regression (BMLR to develop quantitative structure activity relationship (QSAR models for cinnamaldehyde derivatives against wood-decaying fungi Trametes versicolor and Gloeophyllun trabeum. Based on the two optimal QSAR models, we then designed and synthesized two novel cinnamaldehyde compounds. The QSAR models exhibited good correlation coefficients: R2Tv = 0.910 for Trametes versicolor and R2Gt = 0.926 for Gloeophyllun trabeum. Small errors between the experimental and calculated values of two designed compounds indicated that these two QSAR models have strong predictability and stability.

  3. Synthesis, quantitative structure-property relationship study of novel fluorescence active 2-pyrazolines and application

    Science.gov (United States)

    Girgis, Adel S.; Basta, Altaf H.; El-Saied, Houssni; Mohamed, Mohamed A.; Bedair, Ahmad H.; Salim, Ahmad S.

    2018-03-01

    A variety of fluorescence-active fluorinated pyrazolines 13-33 was synthesized in good yields through cyclocondensation reaction of propenones 1-9 with aryl hydrazines 10-12. Some of the synthesized compounds provided promising fluorescence properties with quantum yield (Φ) higher than that of quinine sulfate (standard reference). Quantitative structure-property relationship studies were undertaken supporting the exhibited fluorescence properties and estimating the parameters governing properties. Five synthesized fluorescence-active pyrazolines (13, 15, 18, 19 and 23) with variable Φ were selected for treating two types of paper sheets (Fabriano and Bible paper). These investigated fluorescence compounds, especially compounds 19 and 23, provide improvements in strength properties of paper sheets. Based on the observed performance they can be used as markers in security documents.

  4. Evolution of the international workshops on quantitative structure-activity relationships (QSARs) in environmental toxicology.

    Science.gov (United States)

    Kaiser, K L E

    2007-01-01

    This presentation will review the evolution of the workshops from a scientific and personal perspective. From their modest beginning in 1983, the workshops have developed into larger international meetings, regularly held every two years. Their initial focus on the aquatic sphere soon expanded to include properties and effects on atmospheric and terrestrial species, including man. Concurrent with this broadening of their scientific scope, the workshops have become an important forum for the early dissemination of all aspects of qualitative and quantitative structure-activity research in ecotoxicology and human health effects. Over the last few decades, the field of quantitative structure/activity relationships (QSARs) has quickly emerged as a major scientific method in understanding the properties and effects of chemicals on the environment and human health. From substances that only affect cell membranes to those that bind strongly to a specific enzyme, QSARs provides insight into the biological effects and chemical and physical properties of substances. QSARs are useful for delineating the quantitative changes in biological effects resulting from minor but systematic variations of the structure of a compound with a specific mode of action. In addition, more holistic approaches are being devised that result in our ability to predict the effects of structurally unrelated compounds with (potentially) different modes of action. Research in QSAR environmental toxicology has led to many improvements in the manufacturing, use, and disposal of chemicals. Furthermore, it has led to national policies and international agreements, from use restrictions or outright bans of compounds, such as polychlorinated biphenyls (PCBs), mirex, and highly chlorinated pesticides (e.g. DDT, dieldrin) for the protection of avian predators, to alternatives for ozone-depleting compounds, to better waste treatment systems, to more powerful and specific acting drugs. Most of the recent advances

  5. Improving quantitative structure-activity relationship models using Artificial Neural Networks trained with dropout.

    Science.gov (United States)

    Mendenhall, Jeffrey; Meiler, Jens

    2016-02-01

    Dropout is an Artificial Neural Network (ANN) training technique that has been shown to improve ANN performance across canonical machine learning (ML) datasets. Quantitative Structure Activity Relationship (QSAR) datasets used to relate chemical structure to biological activity in Ligand-Based Computer-Aided Drug Discovery pose unique challenges for ML techniques, such as heavily biased dataset composition, and relatively large number of descriptors relative to the number of actives. To test the hypothesis that dropout also improves QSAR ANNs, we conduct a benchmark on nine large QSAR datasets. Use of dropout improved both enrichment false positive rate and log-scaled area under the receiver-operating characteristic curve (logAUC) by 22-46 % over conventional ANN implementations. Optimal dropout rates are found to be a function of the signal-to-noise ratio of the descriptor set, and relatively independent of the dataset. Dropout ANNs with 2D and 3D autocorrelation descriptors outperform conventional ANNs as well as optimized fingerprint similarity search methods.

  6. Quantitative Structure-Activity Relationship of Insecticidal Activity of Benzyl Ether Diamidine Derivatives

    Science.gov (United States)

    Zhai, Mengting; Chen, Yan; Li, Jing; Zhou, Jun

    2017-12-01

    The molecular electrongativity distance vector (MEDV-13) was used to describe the molecular structure of benzyl ether diamidine derivatives in this paper, Based on MEDV-13, The three-parameter (M 3, M 15, M 47) QSAR model of insecticidal activity (pIC 50) for 60 benzyl ether diamidine derivatives was constructed by leaps-and-bounds regression (LBR) . The traditional correlation coefficient (R) and the cross-validation correlation coefficient (R CV ) were 0.975 and 0.971, respectively. The robustness of the regression model was validated by Jackknife method, the correlation coefficient R were between 0.971 and 0.983. Meanwhile, the independent variables in the model were tested to be no autocorrelation. The regression results indicate that the model has good robust and predictive capabilities. The research would provide theoretical guidance for the development of new generation of anti African trypanosomiasis drugs with efficiency and low toxicity.

  7. Quantitative structure-activity relationships for green algae growth inhibition by polymer particles.

    Science.gov (United States)

    Nolte, Tom M; Peijnenburg, Willie J G M; Hendriks, A Jan; van de Meent, Dik

    2017-07-01

    After use and disposal of chemical products, many types of polymer particles end up in the aquatic environment with potential toxic effects to primary producers like green algae. In this study, we have developed Quantitative Structure-Activity Relationships (QSARs) for a set of highly structural diverse polymers which are capable to estimate green algae growth inhibition (EC50). The model (N = 43, R 2  = 0.73, RMSE = 0.28) is a regression-based decision tree using one structural descriptor for each of three polymer classes separated based on charge. The QSAR is applicable to linear homo polymers as well as copolymers and does not require information on the size of the polymer particle or underlying core material. Highly branched polymers, non-nitrogen cationic polymers and polymeric surfactants are not included in the model and thus cannot be evaluated. The model works best for cationic and non-ionic polymers for which cellular adsorption, disruption of the cell wall and photosynthesis inhibition were the mechanisms of action. For anionic polymers, specific properties of the polymer and test characteristics need to be known for detailed assessment. The data and QSAR results for anionic polymers, when combined with molecular dynamics simulations indicated that nutrient depletion is likely the dominant mode of toxicity. Nutrient depletion in turn, is determined by the non-linear interplay between polymer charge density and backbone flexibility. Copyright © 2017 Elsevier Ltd. All rights reserved.

  8. The uridine diphosphate glucuronosyltransferases: quantitative structure-activity relationships for hydroxyl polychlorinated biphenyl substrates

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Degao [Dalian University of Technology, Department of Environmental Science and Technology, Dalian (China)

    2005-10-01

    Quantitative structure-activity relationships (QSARs), which relate the glucuronidation of hydroxyl polychlorinated biphenyls (OH-PCBs) - catalyzed by the uridine diphosphate glucuronosyltransferases (UGTs) - to their physicochemical properties and molecular structural parameters, can be used to predict the rate constants and interpret the mechanism of glucuronidation. In this study, QSARs have been developed that use 23 semi-empirical calculated quantum chemical descriptors to predict the logarithms of the constants 1/K{sub m} and V{sub max}, related to enzyme kinetics. A partial least squares regression method was used to select the optimal set of descriptors to minimize the multicollinearity between the descriptors, as well as to maximize the cross-validated coefficient (Q{sup 2} {sub cum}) values. The key descriptors affecting log(1/K{sub m}) were E{sub lumo}- E{sub homo} (the energy gap between the lowest unoccupied molecular orbital and the highest occupied molecular orbital) and q{sub C}{sup -} (the largest negative net atomic charge on a carbon atom), while the key descriptors affecting log V{sub max} were the polarizability {alpha}, the Connolly solvent-excluded volume (CSEV), and logP (the logarithm of the partition coefficient for octanol/water). From the results obtained it can be concluded that hydrophobic and electronic aspects of OH-PCBs are important in the glucuronidation of OH-PCBs. (orig.)

  9. Quantitative Structure--Activity Relationship (QSAR) for the Oxidation of Trace Organic Contaminants by Sulfate Radical.

    Science.gov (United States)

    Xiao, Ruiyang; Ye, Tiantian; Wei, Zongsu; Luo, Shuang; Yang, Zhihui; Spinney, Richard

    2015-11-17

    The sulfate radical anion (SO4•–) based oxidation of trace organic contaminants (TrOCs) has recently received great attention due to its high reactivity and low selectivity. In this study, a meta-analysis was conducted to better understand the role of functional groups on the reactivity between SO4•– and TrOCs. The results indicate that compounds in which electron transfer and addition channels dominate tend to exhibit a faster second-order rate constants (kSO4•–) than that of H–atom abstraction, corroborating the SO4•– reactivity and mechanisms observed in the individual studies. Then, a quantitative structure activity relationship (QSAR) model was developed using a sequential approach with constitutional, geometrical, electrostatic, and quantum chemical descriptors. Two descriptors, ELUMO and EHOMO energy gap (ELUMO–EHOMO) and the ratio of oxygen atoms to carbon atoms (#O:C), were found to mechanistically and statistically affect kSO4•– to a great extent with the standardized QSAR model: ln kSO4•– = 26.8–3.97 × #O:C – 0.746 × (ELUMO–EHOMO). In addition, the correlation analysis indicates that there is no dominant reaction channel for SO4•– reactions with various structurally diverse compounds. Our QSAR model provides a robust predictive tool for estimating emerging micropollutants removal using SO4•– during wastewater treatment processes.

  10. Quantitative structure activity relationship for the computational prediction of nitrocompounds carcinogenicity

    International Nuclear Information System (INIS)

    Morales, Aliuska Helguera; Perez, Miguel Angel Cabrera; Combes, Robert D.; Gonzalez, Maykel Perez

    2006-01-01

    Several nitrocompounds have been screened for carcinogenicity in rodents, but this is a lengthy and expensive process, taking two years and typically costing 2.5 million dollars, and uses large numbers of animals. There is, therefore, much impetus to develop suitable alternative methods. One possible way of predicting carcinogenicity is to use quantitative structure-activity relationships (QSARs). QSARs have been widely utilized for toxicity testing, thereby contributing to a reduction in the need for experimental animals. This paper describes the results of applying a TOPological substructural molecular design (TOPS-MODE) approach for predicting the rodent carcinogenicity of nitrocompounds. The model described 79.10% of the experimental variance, with a standard deviation of 0.424. The predictive power of the model was validated by leave-one-out validation, with a determination coefficient of 0.666. In addition, this approach enabled the contribution of different fragments to carcinogenic potency to be assessed, thereby making the relationships between structure and carcinogenicity to be transparent. It was found that the carcinogenic activity of the chemicals analysed was increased by the presence of a primary amine group bonded to the aromatic ring, a manner that was proportional to the ring aromaticity. The nitro group bonded to an aromatic carbon atom is a more important determinant of carcinogenicity than the nitro group bonded to an aliphatic carbon. Finally, the TOPS-MODE approach was compared with four other predictive models, but none of these could explain more than 66% of the variance in the carcinogenic potency with the same number of variables

  11. Quantitative Structure activity relationship and risk analysis of some pesticides in the cattle milk

    Directory of Open Access Journals (Sweden)

    Faqir Muhammad*, Ijaz Javed, Masood Akhtar1, Zia-ur-Rahman, Mian Muhammad Awais1, Muhammad Kashif Saleemi2 and Muhammad Irfan Anwar3

    2012-10-01

    Full Text Available Milk of cattle was collected from various localities of Faisalabad, Pakistan. Pesticides concentration was determined by HPLC using solid phase microextraction. The residue analysis revealed that about 40% milk samples were contaminated with pesticides. The mean±SE levels (ppm of cyhalothrin, endosulfan, chlorpyrifos and cypermethrin were 0.38±0.02, 0.26±0.02, 0.072±0.01 and 0.085±0.02, respectively. Quantitative structure activity relationship (QSAR models were used to predict the residues of unknown pesticides in the milk of cattle using their known physicochemical properties such as molecular weight (MW, melting point (MP, and log octanol to water partition coefficient (Ko/w as well as the milk characteristics such as pH, % fat, and specific gravity (SG in this species. The analysis revealed good correlation coefficients (R2 = 0.91 for cattle QSAR model. The coefficient for Ko/w for the studied pesticides was higher in cattle milk. Risk analysis was conducted based upon the determined pesticide residues and their provisional tolerable daily intakes. The daily intake levels of pesticide residues including cyhalothrin, chlorpyrifos and cypermethrin in present study were 3, 11, 2.5 times higher, respectively in cattle milk. This intake of pesticide contaminated milk might pose health hazards to humans in this locality.

  12. Deep neural nets as a method for quantitative structure-activity relationships.

    Science.gov (United States)

    Ma, Junshui; Sheridan, Robert P; Liaw, Andy; Dahl, George E; Svetnik, Vladimir

    2015-02-23

    Neural networks were widely used for quantitative structure-activity relationships (QSAR) in the 1990s. Because of various practical issues (e.g., slow on large problems, difficult to train, prone to overfitting, etc.), they were superseded by more robust methods like support vector machine (SVM) and random forest (RF), which arose in the early 2000s. The last 10 years has witnessed a revival of neural networks in the machine learning community thanks to new methods for preventing overfitting, more efficient training algorithms, and advancements in computer hardware. In particular, deep neural nets (DNNs), i.e. neural nets with more than one hidden layer, have found great successes in many applications, such as computer vision and natural language processing. Here we show that DNNs can routinely make better prospective predictions than RF on a set of large diverse QSAR data sets that are taken from Merck's drug discovery effort. The number of adjustable parameters needed for DNNs is fairly large, but our results show that it is not necessary to optimize them for individual data sets, and a single set of recommended parameters can achieve better performance than RF for most of the data sets we studied. The usefulness of the parameters is demonstrated on additional data sets not used in the calibration. Although training DNNs is still computationally intensive, using graphical processing units (GPUs) can make this issue manageable.

  13. A Review of Recent Advances towards the Development of (Quantitative) Structure-Activity Relationships for Metallic Nanomaterials.

    NARCIS (Netherlands)

    Chen, Guangchao; Vijver, Martina G; Xiao, Yinlong; Peijnenburg, Willie J G M

    2017-01-01

    Gathering required information in a fast and inexpensive way is essential for assessing the risks of engineered nanomaterials (ENMs). The extension of conventional (quantitative) structure-activity relationships ((Q)SARs) approach to nanotoxicology, i.e., nano-(Q)SARs, is a possible solution. The

  14. Quantitative structure-activity relationship modeling of the toxicity of organothiophosphate pesticides to Daphnia magna and Cyprinus carpio

    NARCIS (Netherlands)

    Zvinavashe, E.; Du, T.; Griff, T.; Berg, van den J.H.J.; Soffers, A.E.M.F.; Vervoort, J.J.M.; Murk, A.J.; Rietjens, I.

    2009-01-01

    Within the REACH regulatory framework in the EU, quantitative structure-activity relationships (QSAR) models are expected to help reduce the number of animals used for experimental testing. The objective of this study was to develop QSAR models to describe the acute toxicity of organothiophosphate

  15. Comparative Analysis of Predictive Models for Liver Toxicity Using ToxCast Assays and Quantitative Structure-Activity Relationships (MCBIOS)

    Science.gov (United States)

    Comparative Analysis of Predictive Models for Liver Toxicity Using ToxCast Assays and Quantitative Structure-Activity Relationships Jie Liu1,2, Richard Judson1, Matthew T. Martin1, Huixiao Hong3, Imran Shah1 1National Center for Computational Toxicology (NCCT), US EPA, RTP, NC...

  16. Quantitative structure activity relationship and risk analysis of some pesticides in the goat milk.

    Science.gov (United States)

    Muhammad, Faqir; Awais, Mian Muhammad; Akhtar, Masood; Anwar, Muhammad Irfan

    2013-01-04

    The detection and quantification of different pesticides in the goat milk samples collected from different localities of Faisalabad, Pakistan was performed by HPLC using solid phase microextraction. The analysis showed that about 50% milk samples were contaminated with pesticides. The mean±SEM levels (ppm) of cyhalothrin, endosulfan, chlorpyrifos and cypermethrin were 0.34±0.007, 0.063±0.002, 0.034±0.002 and 0.092±0.002, respectively; whereas, methyl parathion was not detected in any of the analyzed samples. Quantitative structure activity relationship (QSAR) models were suggested to predict the residues of unknown pesticides in the goat milk using their known physicochemical characteristics including molecular weight (MW), melting point (MP), and log octanol to water partition coefficient (Ko/w) in relation to the characteristics such as pH, % fat, specific gravity and refractive index of goat milk. The analysis revealed good correlation coefficient (R2 = 0.985) for goat QSAR model. The coefficients for Ko/w and refractive index for the studied pesticides were higher in goat milk. This suggests that these are better determinants for pesticide residue prediction in the milk of these animals. Based upon the determined pesticide residues and their provisional tolerable daily intakes, risk analysis was also conducted which showed that daily intake levels of pesticide residues including cyhalothrin, chlorpyrifos and cypermethrin in present study are 2.68, 5.19 and 2.71 times higher, respectively in the goat milk. This intake of pesticide contaminated milk might pose health hazards to humans in this locality.

  17. Quantitative Structure Activity Relationship and Risk Analysis of Some Pesticides in the Goat milk

    Directory of Open Access Journals (Sweden)

    Faqir Muhammad

    2013-01-01

    Full Text Available The detection and quantification of different pesticides in the goat milk samples collected from different localities of Faisalabad, Pakistan was performed by HPLC using solid phase microextraction. The analysis showed that about 50% milk samples were contaminated with pesticides. The mean+/-SEM levels (ppm of cyhalothrin, endosulfan, chlorpyrifos and cypermethrin were 0.34+/-0.007, 0.063+/-0.002, 0.034+/-0.002 and 0.092+/-0.002, respectively; whereas, methyl parathion was not detected in any of the analyzed samples. Quantitative structure activity relationship (QSAR models were suggested to predict the residues of unknown pesticides in the goat milk using their known physicochemical characteristics including molecular weight (MW, melting point (MP, and log octanol to water partition coefficient (Ko/w in relation to the characteristics such as pH, % fat, specific gravity and refractive index of goat milk. The analysis revealed good correlation coefficient (R2 = 0.985 for goat QSAR model. The coefficients for Ko/w and refractive index for the studied pesticides were higher in goat milk. This suggests that these are better determinants for pesticide residue prediction in the milk of these animals. Based upon the determined pesticide residues and their provisional tolerable daily intakes, risk analysis was also conducted which showed that daily intake levels of pesticide residues including cyhalothrin, chlorpyrifos and cypermethrin in present study are 2.68, 5.19 and 2.71 times higher, respectively in the goat milk. This intake of pesticide contaminated milk might pose health hazards to humans in this locality.

  18. Investigation of Antileishmanial Activities of Acridines Derivatives against Promastigotes and Amastigotes Form of Parasites Using Quantitative Structure Activity Relationship Analysis

    Directory of Open Access Journals (Sweden)

    Samir Chtita

    2016-01-01

    Full Text Available In a search of newer and potent antileishmanial (against promastigotes and amastigotes form of parasites drug, a series of 60 variously substituted acridines derivatives were subjected to a quantitative structure activity relationship (QSAR analysis for studying, interpreting, and predicting activities and designing new compounds by using multiple linear regression and artificial neural network (ANN methods. The used descriptors were computed with Gaussian 03, ACD/ChemSketch, Marvin Sketch, and ChemOffice programs. The QSAR models developed were validated according to the principles set up by the Organisation for Economic Co-operation and Development (OECD. The principal component analysis (PCA has been used to select descriptors that show a high correlation with activities. The univariate partitioning (UP method was used to divide the dataset into training and test sets. The multiple linear regression (MLR method showed a correlation coefficient of 0.850 and 0.814 for antileishmanial activities against promastigotes and amastigotes forms of parasites, respectively. Internal and external validations were used to determine the statistical quality of QSAR of the two MLR models. The artificial neural network (ANN method, considering the relevant descriptors obtained from the MLR, showed a correlation coefficient of 0.933 and 0.918 with 7-3-1 and 6-3-1 ANN models architecture for antileishmanial activities against promastigotes and amastigotes forms of parasites, respectively. The applicability domain of MLR models was investigated using simple and leverage approaches to detect outliers and outsides compounds. The effects of different descriptors in the activities were described and used to study and design new compounds with higher activities compared to the existing ones.

  19. A quantitative structure-activity relationship to predict efficacy of granular activated carbon adsorption to control emerging contaminants.

    Science.gov (United States)

    Kennicutt, A R; Morkowchuk, L; Krein, M; Breneman, C M; Kilduff, J E

    2016-08-01

    A quantitative structure-activity relationship was developed to predict the efficacy of carbon adsorption as a control technology for endocrine-disrupting compounds, pharmaceuticals, and components of personal care products, as a tool for water quality professionals to protect public health. Here, we expand previous work to investigate a broad spectrum of molecular descriptors including subdivided surface areas, adjacency and distance matrix descriptors, electrostatic partial charges, potential energy descriptors, conformation-dependent charge descriptors, and Transferable Atom Equivalent (TAE) descriptors that characterize the regional electronic properties of molecules. We compare the efficacy of linear (Partial Least Squares) and non-linear (Support Vector Machine) machine learning methods to describe a broad chemical space and produce a user-friendly model. We employ cross-validation, y-scrambling, and external validation for quality control. The recommended Support Vector Machine model trained on 95 compounds having 23 descriptors offered a good balance between good performance statistics, low error, and low probability of over-fitting while describing a wide range of chemical features. The cross-validated model using a log-uptake (qe) response calculated at an aqueous equilibrium concentration (Ce) of 1 μM described the training dataset with an r(2) of 0.932, had a cross-validated r(2) of 0.833, and an average residual of 0.14 log units.

  20. Flavonoids as Vasorelaxant Agents: Synthesis, Biological Evaluation and Quantitative Structure Activities Relationship (QSAR Studies

    Directory of Open Access Journals (Sweden)

    Yongzhou Hu

    2011-09-01

    Full Text Available A series of 2-(2-diethylamino-ethoxychalcone and 6-prenyl(or its isomers-flavanones 10a,b and 11a–g were synthesized and evaluated for their vasorelaxant activities against rat aorta rings pretreated with 1 μM phenylephrine (PE. Several compounds showed potent vasorelaxant activities. Compound 10a (EC50 = 7.6 μM, Emax = 93.1%, the most potent one, would be a promising structural template for development of novel and more efficient vasodilators. Further, 2D-QSAR analysis of compounds 10a,b and 11c-e as well as thirty previously synthesized flavonoids 1-3 and 12-38 using Enhanced Replacement Method-Multiple Linear Regression (ERM-MLR was further performed based on an optimal set of molecular descriptors (H5m, SIC2, DISPe, Mor03u and L3m, leading to a reliable model with good predictive ability (Rtrain2 = 0.839, Qloo2 = 0.733 and Rtest2 = 0.804. The results provide good insights into the structure- activity relationships of the target compounds.

  1. Non-linear quantitative structure-activity relationship for adenine derivatives as competitive inhibitors of adenosine deaminase

    International Nuclear Information System (INIS)

    Sadat Hayatshahi, Sayyed Hamed; Abdolmaleki, Parviz; Safarian, Shahrokh; Khajeh, Khosro

    2005-01-01

    Logistic regression and artificial neural networks have been developed as two non-linear models to establish quantitative structure-activity relationships between structural descriptors and biochemical activity of adenosine based competitive inhibitors, toward adenosine deaminase. The training set included 24 compounds with known k i values. The models were trained to solve two-class problems. Unlike the previous work in which multiple linear regression was used, the highest of positive charge on the molecules was recognized to be in close relation with their inhibition activity, while the electric charge on atom N1 of adenosine was found to be a poor descriptor. Consequently, the previously developed equation was improved and the newly formed one could predict the class of 91.66% of compounds correctly. Also optimized 2-3-1 and 3-4-1 neural networks could increase this rate to 95.83%

  2. Obscure phenomena in statistical analysis of quantitative structure-activity relationships. Part 1: Multicollinearity of physicochemical descriptors.

    Science.gov (United States)

    Mager, P P; Rothe, H

    1990-10-01

    Multicollinearity of physicochemical descriptors leads to serious consequences in quantitative structure-activity relationship (QSAR) analysis, such as incorrect estimators and test statistics of regression coefficients of the ordinary least-squares (OLS) model applied usually to QSARs. Beside the diagnosis of the known simple collinearity, principal component regression analysis (PCRA) also allows the diagnosis of various types of multicollinearity. Only if the absolute values of PCRA estimators are order statistics that decrease monotonically, the effects of multicollinearity can be circumvented. Otherwise, obscure phenomena may be observed, such as good data recognition but low predictive model power of a QSAR model.

  3. Fragment-based quantitative structure-activity relationship (FB-QSAR) for fragment-based drug design.

    Science.gov (United States)

    Du, Qi-Shi; Huang, Ri-Bo; Wei, Yu-Tuo; Pang, Zong-Wen; Du, Li-Qin; Chou, Kuo-Chen

    2009-01-30

    In cooperation with the fragment-based design a new drug design method, the so-called "fragment-based quantitative structure-activity relationship" (FB-QSAR) is proposed. The essence of the new method is that the molecular framework in a family of drug candidates are divided into several fragments according to their substitutes being investigated. The bioactivities of molecules are correlated with the physicochemical properties of the molecular fragments through two sets of coefficients in the linear free energy equations. One coefficient set is for the physicochemical properties and the other for the weight factors of the molecular fragments. Meanwhile, an iterative double least square (IDLS) technique is developed to solve the two sets of coefficients in a training data set alternately and iteratively. The IDLS technique is a feedback procedure with machine learning ability. The standard Two-dimensional quantitative structure-activity relationship (2D-QSAR) is a special case, in the FB-QSAR, when the whole molecule is treated as one entity. The FB-QSAR approach can remarkably enhance the predictive power and provide more structural insights into rational drug design. As an example, the FB-QSAR is applied to build a predictive model of neuraminidase inhibitors for drug development against H5N1 influenza virus. (c) 2008 Wiley Periodicals, Inc.

  4. Designing quantitative structure activity relationships to predict specific toxic endpoints for polybrominated diphenyl ethers in mammalian cells.

    Science.gov (United States)

    Rawat, S; Bruce, E D

    2014-01-01

    Polybrominated diphenyl ethers (PBDEs) are known as effective flame retardants and have vast industrial application in products like plastics, building materials and textiles. They are found to be structurally similar to thyroid hormones that are responsible for regulating metabolism in the body. Structural similarity with the hormones poses a threat to human health because, once in the system, PBDEs have the potential to affect thyroid hormone transport and metabolism. This study was aimed at designing quantitative structure-activity relationship (QSAR) models for predicting toxic endpoints, namely cell viability and apoptosis, elicited by PBDEs in mammalian cells. Cell viability was evaluated quantitatively using a general cytotoxicity bioassay using Janus Green dye and apoptosis was evaluated using a caspase assay. This study has thus modelled the overall cytotoxic influence of PBDEs at an early and a late endpoint by the Genetic Function Approximation method. This research was a twofold process including running in vitro bioassays to collect data on the toxic endpoints and modeling the evaluated endpoints using QSARs. Cell viability and apoptosis responses for Hep G2 cells exposed to PBDEs were successfully modelled with an r(2) of 0.97 and 0.94, respectively.

  5. Quantitative structure-activity relationship (QSAR) models for polycyclic aromatic hydrocarbons (PAHs) dissipation in rhizosphere based on molecular structure and effect size

    International Nuclear Information System (INIS)

    Ma Bin; Chen Huaihai; Xu Minmin; Hayat, Tahir; He Yan; Xu Jianming

    2010-01-01

    Rhizoremediation is a significant form of bioremediation for polycyclic aromatic hydrocarbons (PAHs). This study examined the role of molecular structure in determining the rhizosphere effect on PAHs dissipation. Effect size in meta-analysis was employed as activity dataset for building quantitative structure-activity relationship (QSAR) models and accumulative effect sizes of 16 PAHs were used for validation of these models. Based on the genetic algorithm combined with partial least square regression, models for comprehensive dataset, Poaceae dataset, and Fabaceae dataset were built. The results showed that information indices, calculated as information content of molecules based on the calculation of equivalence classes from the molecular graph, were the most important molecular structural indices for QSAR models of rhizosphere effect on PAHs dissipation. The QSAR model, based on the molecular structure indices and effect size, has potential to be used in studying and predicting the rhizosphere effect of PAHs dissipation. - Effect size based on meta-analysis was used for building PAHs dissipation quantitative structure-activity relationship (QSAR) models.

  6. Quantitative structure-activity relationship (QSAR) models for polycyclic aromatic hydrocarbons (PAHs) dissipation in rhizosphere based on molecular structure and effect size

    Energy Technology Data Exchange (ETDEWEB)

    Ma Bin; Chen Huaihai; Xu Minmin; Hayat, Tahir [Zhejiang Provincial Key Laboratory of Subtropical Soil and Plant Nutrition, College of Environmental and Natural Resource Sciences, Zhejiang University, Hangzhou 310029 (China); He Yan, E-mail: yhe2006@zju.edu.c [Zhejiang Provincial Key Laboratory of Subtropical Soil and Plant Nutrition, College of Environmental and Natural Resource Sciences, Zhejiang University, Hangzhou 310029 (China); Xu Jianming, E-mail: jmxu@zju.edu.c [Zhejiang Provincial Key Laboratory of Subtropical Soil and Plant Nutrition, College of Environmental and Natural Resource Sciences, Zhejiang University, Hangzhou 310029 (China)

    2010-08-15

    Rhizoremediation is a significant form of bioremediation for polycyclic aromatic hydrocarbons (PAHs). This study examined the role of molecular structure in determining the rhizosphere effect on PAHs dissipation. Effect size in meta-analysis was employed as activity dataset for building quantitative structure-activity relationship (QSAR) models and accumulative effect sizes of 16 PAHs were used for validation of these models. Based on the genetic algorithm combined with partial least square regression, models for comprehensive dataset, Poaceae dataset, and Fabaceae dataset were built. The results showed that information indices, calculated as information content of molecules based on the calculation of equivalence classes from the molecular graph, were the most important molecular structural indices for QSAR models of rhizosphere effect on PAHs dissipation. The QSAR model, based on the molecular structure indices and effect size, has potential to be used in studying and predicting the rhizosphere effect of PAHs dissipation. - Effect size based on meta-analysis was used for building PAHs dissipation quantitative structure-activity relationship (QSAR) models.

  7. Antifeedant effect of polygodial and drimenol derivatives against Spodoptera frugiperda and Epilachna paenulata and quantitative structure-activity analysis.

    Science.gov (United States)

    Montenegro, Iván J; Del Corral, Soledad; Diaz Napal, Georgina N; Carpinella, María C; Mellado, Marco; Madrid, Alejandro M; Villena, Joan; Palacios, Sara M; Cuellar, Mauricio A

    2018-01-08

    The antifeedant activity of 18 sesquiterpenoids of the drimane family (polygodial, drimenol and derivatives) was investigated. Polygodial, drimanic and nordrimanic derivatives were found to exert antifeedant effects against two insect species, Spodoptera frugiperda and Epilachna paenulata, which are pests of agronomic interest, indicating that they have potential as biopesticide agents. Among the 18 compounds tested, the epoxynordrimane compound (11) and isonordrimenone (4) showed the highest activity [50% effective concentration (EC 50 ) = 23.28 and 25.63 nmol cm - 2 , respectively, against S. frugiperda, and 50.50 and 59.00 nmol/cm 2 , respectively, against E. paenulata]. The results suggest that drimanic compounds have potential as new agents against S. frugiperda and E. paenulata. A quantitative structure-activity relationship (QSAR) analysis of the whole series, supported by electronic studies, suggested that drimanic compounds have structural features necessary for increasing antifeedant activity, namely a C-9 carbonyl group and an epoxide at C-8 and C-9. © 2018 Society of Chemical Industry. © 2018 Society of Chemical Industry.

  8. Quantitative structure-activity relationships (QSAR) of 4-amino-2,6-diarylpyrimidine-5-carbonitriles with anti-inflammatory activity

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Joao Bosco P. da; Ramos, Mozart N.; Barros Neto, Benicio de [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Quimica Fundamental]. E-mail: mramos@ufpe.br; Melo, Sebastiao Jose de [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Antibioticos]. E-mail: melosebastiao@yahoo.com.br; Falcao, Emerson Peter da Silva [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Centro Academico de Vitoria de Santo Antao; Catanho, Maria Teresa J. de Almeida [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Biofisica e Radiobiologia

    2008-07-01

    The experimental anti-inflammatory activities of eight 4-amino-2,6-diarylpyrimidine-5- carbonitriles were subjected to a QSAR analysis based on results from B3LYP/6-31G(d,p) and AM1 electronic structure calculations. Principal component analyses and regressions based on these data indicate that potentially more active compounds should have low dipole moment and partition coefficient values and also be affected by the values of the charges of the carbon atoms through which the two aromatic rings are bonded to the pyrimidinic ring. Two new molecules were predicted to be at least as active as those with the highest activities used in the model building stage. One of them, having a methoxy group attached to one of the aromatic rings, was predicted to have an anti-inflammatory activity value of 52.3%. This molecule was synthesized and its experimental activity was found to be 52.8%, in agreement with the AM1 theoretical prediction. This value is 5% higher than the largest value used for modeling. (author)

  9. Quantitative structure-activity relationships (QSAR) of 4-amino-2,6-diarylpyrimidine-5-carbonitriles with anti-inflammatory activity

    International Nuclear Information System (INIS)

    Silva, Joao Bosco P. da; Ramos, Mozart N.; Barros Neto, Benicio de; Melo, Sebastiao Jose de; Falcao, Emerson Peter da Silva; Catanho, Maria Teresa J. de Almeida

    2008-01-01

    The experimental anti-inflammatory activities of eight 4-amino-2,6-diarylpyrimidine-5- carbonitriles were subjected to a QSAR analysis based on results from B3LYP/6-31G(d,p) and AM1 electronic structure calculations. Principal component analyses and regressions based on these data indicate that potentially more active compounds should have low dipole moment and partition coefficient values and also be affected by the values of the charges of the carbon atoms through which the two aromatic rings are bonded to the pyrimidinic ring. Two new molecules were predicted to be at least as active as those with the highest activities used in the model building stage. One of them, having a methoxy group attached to one of the aromatic rings, was predicted to have an anti-inflammatory activity value of 52.3%. This molecule was synthesized and its experimental activity was found to be 52.8%, in agreement with the AM1 theoretical prediction. This value is 5% higher than the largest value used for modeling. (author)

  10. Application of quantitative structure-activity relationship to the determination of binding constant based on fluorescence quenching

    Energy Technology Data Exchange (ETDEWEB)

    Wen Yingying [Department of Applied Chemistry, Yantai University, Yantai 264005 (China); Liu Huitao, E-mail: liuht-ytu@163.co [Department of Applied Chemistry, Yantai University, Yantai 264005 (China); Luan Feng; Gao Yuan [Department of Applied Chemistry, Yantai University, Yantai 264005 (China)

    2011-01-15

    Quantitative structure-activity relationship (QSAR) model was used to predict and explain binding constant (log K) determined by fluorescence quenching. This method allowed us to predict binding constants of a variety of compounds with human serum albumin (HSA) based on their structures alone. Stepwise multiple linear regression (MLR) and nonlinear radial basis function neural network (RBFNN) were performed to build the models. The statistical parameters provided by the MLR model (R{sup 2}=0.8521, RMS=0.2678) indicated satisfactory stability and predictive ability while the RBFNN predictive ability is somewhat superior (R{sup 2}=0.9245, RMS=0.1736). The proposed models were used to predict the binding constants of two bioactive components in traditional Chinese medicines (isoimperatorin and chrysophanol) whose experimental results were obtained in our laboratory and the predicted results were in good agreement with the experimental results. This QSAR approach can contribute to a better understanding of structural factors of the compounds responsible for drug-protein interactions, and can be useful in predicting the binding constants of other compounds. - Research Highlights: QSAR models for binding constants of some compounds to HSA were developed. The models provide a simple and straightforward way to predict binding constant. QSAR can give some insight into structural features related to binding behavior.

  11. Imidazole-containing farnesyltransferase inhibitors: 3D quantitative structure-activity relationships and molecular docking

    Science.gov (United States)

    Xie, Aihua; Odde, Srinivas; Prasanna, Sivaprakasam; Doerksen, Robert J.

    2009-07-01

    One of the most promising anticancer and recent antimalarial targets is the heterodimeric zinc-containing protein farnesyltransferase (FT). In this work, we studied a highly diverse series of 192 Abbott-initiated imidazole-containing compounds and their FT inhibitory activities using 3D-QSAR and docking, in order to gain understanding of the interaction of these inhibitors with FT to aid development of a rational strategy for further lead optimization. We report several highly significant and predictive CoMFA and CoMSIA models. The best model, composed of CoMFA steric and electrostatic fields combined with CoMSIA hydrophobic and H-bond acceptor fields, had r 2 = 0.878, q 2 = 0.630, and r pred 2 = 0.614. Docking studies on the statistical outliers revealed that some of them had a different binding mode in the FT active site based on steric bulk and available active site space, explaining why the predicted activities differed from the experimental activities.

  12. Quantitative structure-activity relationships for predicting potential ecological hazard of organic chemicals for use in regulatory risk assessments.

    Science.gov (United States)

    Comber, Mike H I; Walker, John D; Watts, Chris; Hermens, Joop

    2003-08-01

    The use of quantitative structure-activity relationships (QSARs) for deriving the predicted no-effect concentration of discrete organic chemicals for the purposes of conducting a regulatory risk assessment in Europe and the United States is described. In the United States, under the Toxic Substances Control Act (TSCA), the TSCA Interagency Testing Committee and the U.S. Environmental Protection Agency (U.S. EPA) use SARs to estimate the hazards of existing and new chemicals. Within the Existing Substances Regulation in Europe, QSARs may be used for data evaluation, test strategy indications, and the identification and filling of data gaps. To illustrate where and when QSARs may be useful and when their use is more problematic, an example, methyl tertiary-butyl ether (MTBE), is given and the predicted and experimental data are compared. Improvements needed for new QSARs and tools for developing and using QSARs are discussed.

  13. Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency

    DEFF Research Database (Denmark)

    Tosco, Paolo; Ahring, Philip K; Dyhring, Tino

    2009-01-01

    Complementary 3D-QSAR modeling of binding affinity and functional potency is proposed as a tool to pinpoint the molecular features of the ligands, and the corresponding amino acids in the receptor, responsible for high affinity binding vs those driving agonist behavior and receptor activation. Th...

  14. QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS (QSAR OF VINCADIFFORMINE ANALOGUES AS THE ANTIPLASMODIAL COMPOUNDS OF THE CHLOROQUINOSENSIBLE STRAIN

    Directory of Open Access Journals (Sweden)

    Iqmal Tahir

    2010-06-01

    Full Text Available Quantitative Structure-Activity Relationship (QSAR analysis of vincadifformine analogs as an antimalarial drug has been conducted using atomic net charges (q, moment dipole (, LUMO (Lowest Unoccupied Molecular Orbital and HOMO (Highest Occupied Molecular Orbital energies, molecular mass (m as well as surface area (A as the predictors to their activity. Data of predictors are obtained from computational chemistry method using semi-empirical molecular orbital AM1 calculation. Antimalarial activities were taken as the activity of the drugs against chloroquine-sensitive Plasmodium falciparum (Nigerian Cell strain and were presented as the value of ln(1/IC50 where IC50 is an effective concentration inhibiting 50% of the parasite growth. The best QSAR model has been determined by multiple linier regression analysis giving QSAR equation: Log (1/IC50 = 9.602.qC1 -17.012.qC2 +6.084.qC3 -19.758.qC5 -6.517.qC6 +2.746.qC7 -6.795.qN +6.59.qC8 -0.190. -0.974.ELUMO +0.515.EHOMO -0.274. +0.029.A -1.673 (n = 16; r = 0.995; SD = 0.099; F = 2.682   Keywords: QSAR analysis, antimalaria, vincadifformine.

  15. Applications of rule-induction in the derivation of quantitative structure-activity relationships

    Science.gov (United States)

    A-Razzak, Mohammed; Glen, Robert C.

    1992-08-01

    Recently, methods have been developed in the field of Artificial Intelligence (AI), specifically in the expert systems area using rule-induction, designed to extract rules from data. We have applied these methods to the analysis of molecular series with the objective of generating rules which are predictive and reliable. The input to rule-induction consists of a number of examples with known outcomes (a training set) and the output is a tree-structured series of rules. Unlike most other analysis methods, the results of the analysis are in the form of simple statements which can be easily interpreted. These are readily applied to new data giving both a classification and a probability of correctness. Rule-induction has been applied to in-house generated and published QSAR datasets and the methodology, application and results of these analyses are discussed. The results imply that in some cases it would be advantageous to use rule-induction as a complementary technique in addition to conventional statistical and pattern-recognition methods.

  16. Development of quantitative structure-activity relationship (QSAR) models to predict the carcinogenic potency of chemicals

    International Nuclear Information System (INIS)

    Venkatapathy, Raghuraman; Wang Chingyi; Bruce, Robert Mark; Moudgal, Chandrika

    2009-01-01

    Determining the carcinogenicity and carcinogenic potency of new chemicals is both a labor-intensive and time-consuming process. In order to expedite the screening process, there is a need to identify alternative toxicity measures that may be used as surrogates for carcinogenic potency. Alternative toxicity measures for carcinogenic potency currently being used in the literature include lethal dose (dose that kills 50% of a study population [LD 50 ]), lowest-observed-adverse-effect-level (LOAEL) and maximum tolerated dose (MTD). The purpose of this study was to investigate the correlation between tumor dose (TD 50 ) and three alternative toxicity measures as an estimator of carcinogenic potency. A second aim of this study was to develop a Classification and Regression Tree (CART) between TD 50 and estimated/experimental predictor variables to predict the carcinogenic potency of new chemicals. Rat TD 50 s of 590 structurally diverse chemicals were obtained from the Cancer Potency Database, and the three alternative toxicity measures considered in this study were estimated using TOPKAT, a toxicity estimation software. Though poor correlations were obtained between carcinogenic potency and the three alternative toxicity (both experimental and TOPKAT) measures for the CPDB chemicals, a CART developed using experimental data with no missing values as predictor variables provided reasonable estimates of TD 50 for nine chemicals that were part of an external validation set. However, if experimental values for the three alternative measures, mutagenicity and logP are not available in the literature, then either the CART developed using missing experimental values or estimated values may be used for making a prediction

  17. Quantitative structure--property relationships for enhancing predictions of synthetic organic chemical removal from drinking water by granular activated carbon.

    Science.gov (United States)

    Magnuson, Matthew L; Speth, Thomas F

    2005-10-01

    Granular activated carbon is a frequently explored technology for removing synthetic organic contaminants from drinking water sources. The success of this technology relies on a number of factors based not only on the adsorptive properties of the contaminant but also on properties of the water itself, notably the presence of substances in the water which compete for adsorption sites. Because it is impractical to perform field-scale evaluations for all possible contaminants, the pore surface diffusion model (PSDM) has been developed and used to predict activated carbon column performance using single-solute isotherm data as inputs. Many assumptions are built into this model to account for kinetics of adsorption and competition for adsorption sites. This work further evaluates and expands this model, through the use of quantitative structure-property relationships (QSPRs) to predict the effect of natural organic matter fouling on activated carbon adsorption of specific contaminants. The QSPRs developed are based on a combination of calculated topographical indices and quantum chemical parameters. The QSPRs were evaluated in terms of their statistical predictive ability,the physical significance of the descriptors, and by comparison with field data. The QSPR-enhanced PSDM was judged to give results better than what could previously be obtained.

  18. Development of quantitative structure activity relationship (QSAR) model for disinfection byproduct (DBP) research: A review of methods and resources

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Baiyang, E-mail: poplar_chen@hotmail.com [Harbin Institute of Technology Shenzhen Graduate School, Shenzhen Key Laboratory of Water Resource Utilization and Environmental Pollution Control, Shenzhen 518055 (China); Zhang, Tian [Harbin Institute of Technology Shenzhen Graduate School, Shenzhen Key Laboratory of Water Resource Utilization and Environmental Pollution Control, Shenzhen 518055 (China); Bond, Tom [Department of Civil and Environmental Engineering, Imperial College, London SW7 2AZ (United Kingdom); Gan, Yiqun [Harbin Institute of Technology Shenzhen Graduate School, Shenzhen Key Laboratory of Water Resource Utilization and Environmental Pollution Control, Shenzhen 518055 (China)

    2015-12-15

    Quantitative structure–activity relationship (QSAR) models are tools for linking chemical activities with molecular structures and compositions. Due to the concern about the proliferating number of disinfection byproducts (DBPs) in water and the associated financial and technical burden, researchers have recently begun to develop QSAR models to investigate the toxicity, formation, property, and removal of DBPs. However, there are no standard procedures or best practices regarding how to develop QSAR models, which potentially limit their wide acceptance. In order to facilitate more frequent use of QSAR models in future DBP research, this article reviews the processes required for QSAR model development, summarizes recent trends in QSAR-DBP studies, and shares some important resources for QSAR development (e.g., free databases and QSAR programs). The paper follows the four steps of QSAR model development, i.e., data collection, descriptor filtration, algorithm selection, and model validation; and finishes by highlighting several research needs. Because QSAR models may have an important role in progressing our understanding of DBP issues, it is hoped that this paper will encourage their future use for this application.

  19. Development of quantitative structure activity relationship (QSAR) model for disinfection byproduct (DBP) research: A review of methods and resources

    International Nuclear Information System (INIS)

    Chen, Baiyang; Zhang, Tian; Bond, Tom; Gan, Yiqun

    2015-01-01

    Quantitative structure–activity relationship (QSAR) models are tools for linking chemical activities with molecular structures and compositions. Due to the concern about the proliferating number of disinfection byproducts (DBPs) in water and the associated financial and technical burden, researchers have recently begun to develop QSAR models to investigate the toxicity, formation, property, and removal of DBPs. However, there are no standard procedures or best practices regarding how to develop QSAR models, which potentially limit their wide acceptance. In order to facilitate more frequent use of QSAR models in future DBP research, this article reviews the processes required for QSAR model development, summarizes recent trends in QSAR-DBP studies, and shares some important resources for QSAR development (e.g., free databases and QSAR programs). The paper follows the four steps of QSAR model development, i.e., data collection, descriptor filtration, algorithm selection, and model validation; and finishes by highlighting several research needs. Because QSAR models may have an important role in progressing our understanding of DBP issues, it is hoped that this paper will encourage their future use for this application.

  20. Quantitative structure-activity relationship study of antioxidative peptide by using different sets of amino acids descriptors

    Science.gov (United States)

    Li, Yao-Wang; Li, Bo; He, Jiguo; Qian, Ping

    2011-07-01

    A database consisting of 214 tripeptides which contain either His or Tyr residue was applied to study quantitative structure-activity relationships (QSAR) of antioxidative tripeptides. Partial Least-Squares Regression analysis (PLSR) was conducted using parameters individually of each amino acid descriptor, including Divided Physico-chemical Property Scores (DPPS), Hydrophobic, Electronic, Steric, and Hydrogen (HESH), Vectors of Hydrophobic, Steric, and Electronic properties (VHSE), Molecular Surface-Weighted Holistic Invariant Molecular (MS-WHIM), isotropic surface area-electronic charge index (ISA-ECI) and Z-scale, to describe antioxidative tripeptides as X-variables and antioxidant activities measured with ferric thiocyanate methods were as Y-variable. After elimination of outliers by Hotelling's T 2 method and residual analysis, six significant models were obtained describing the entire data set. According to cumulative squared multiple correlation coefficients ( R2), cumulative cross-validation coefficients ( Q2) and relative standard deviation for calibration set (RSD c), the qualities of models using DPPS, HESH, ISA-ECI, and VHSE descriptors are better ( R2 > 0.6, Q2 > 0.5, RSD c 0.44). Furthermore, the predictive ability of models using DPPS descriptor is best among the six descriptors systems (cumulative multiple correlation coefficient for predict set ( Rext2) > 0.7). It was concluded that the DPPS is better to describe the amino acid of antioxidative tripeptides. The results of DPPS descriptor reveal that the importance of the center amino acid and the N-terminal amino acid are far more than the importance of the C-terminal amino acid for antioxidative tripeptides. The hydrophobic (positively to activity) and electronic (negatively to activity) properties of the N-terminal amino acid are suggested to play the most important significance to activity, followed by the hydrogen bond (positively to activity) of the center amino acid. The N-terminal amino acid

  1. Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Dostanić, J., E-mail: jasmina@nanosys.ihtm.bg.ac.rs [University of Belgrade, Institute of Chemistry, Technology and Metallurgy, Department of Catalysis and Chemical Engineering, Njegoševa 12, 11000 Belgrade (Serbia); Lončarević, D. [University of Belgrade, Institute of Chemistry, Technology and Metallurgy, Department of Catalysis and Chemical Engineering, Njegoševa 12, 11000 Belgrade (Serbia); Zlatar, M. [University of Belgrade, Institute of Chemistry, Technology and Metallurgy, Department of Chemistry, Njegoševa 12, 11000 Belgrade (Serbia); Vlahović, F. [University of Belgrade, Innovation center of the Faculty of Chemistry, 11000 Belgrade (Serbia); Jovanović, D.M. [University of Belgrade, Institute of Chemistry, Technology and Metallurgy, Department of Catalysis and Chemical Engineering, Njegoševa 12, 11000 Belgrade (Serbia)

    2016-10-05

    Highlights: • Electronic effects of para substituted arylazo pyridone dyes. • Linear relationship between Hammett σ{sub p} constants and dyes photoreactivity. • The photocatalytic reactions facilitated by el.-acceptors and retarded by el.-donors. • Fukui functions to analyze the reactivity on concurrent sites within a molecule. • Hydroxyl radicals sustain attack from two reaction sites, depending on a substituent type. - Abstract: A series of arylazo pyridone dyes was synthesized by changing the type of the substituent group in the diazo moiety, ranging from strong electron-donating to strong electron-withdrawing groups. The structural and electronic properties of the investigated dyes was calculated at the M062X/6-31 + G(d,p) level of theory. The observed good linear correlations between atomic charges and Hammett σ{sub p} constants provided a basis to discuss the transmission of electronic substituent effects through a dye framework. The reactivity of synthesized dyes was tested through their decolorization efficiency in TiO{sub 2} photocatalytic system (Degussa P-25). Quantitative structure-activity relationship analysis revealed a strong correlation between reactivity of investigated dyes and Hammett substituent constants. The reaction was facilitated by electron-withdrawing groups, and retarded by electron-donating ones. Quantum mechanical calculations was used in order to describe the mechanism of the photocatalytic oxidation reactions of investigated dyes and interpret their reactivities within the framework of the Density Functional Theory (DFT). According to DFT based reactivity descriptors, i.e. Fukui functions and local softness, the active site moves from azo nitrogen atom linked to benzene ring to pyridone carbon atom linked to azo bond, going from dyes with electron-donating groups to dyes with electron-withdrawing groups.

  2. Target and Tissue Selectivity Prediction by Integrated Mechanistic Pharmacokinetic-Target Binding and Quantitative Structure Activity Modeling.

    Science.gov (United States)

    Vlot, Anna H C; de Witte, Wilhelmus E A; Danhof, Meindert; van der Graaf, Piet H; van Westen, Gerard J P; de Lange, Elizabeth C M

    2017-12-04

    Selectivity is an important attribute of effective and safe drugs, and prediction of in vivo target and tissue selectivity would likely improve drug development success rates. However, a lack of understanding of the underlying (pharmacological) mechanisms and availability of directly applicable predictive methods complicates the prediction of selectivity. We explore the value of combining physiologically based pharmacokinetic (PBPK) modeling with quantitative structure-activity relationship (QSAR) modeling to predict the influence of the target dissociation constant (K D ) and the target dissociation rate constant on target and tissue selectivity. The K D values of CB1 ligands in the ChEMBL database are predicted by QSAR random forest (RF) modeling for the CB1 receptor and known off-targets (TRPV1, mGlu5, 5-HT1a). Of these CB1 ligands, rimonabant, CP-55940, and Δ 8 -tetrahydrocanabinol, one of the active ingredients of cannabis, were selected for simulations of target occupancy for CB1, TRPV1, mGlu5, and 5-HT1a in three brain regions, to illustrate the principles of the combined PBPK-QSAR modeling. Our combined PBPK and target binding modeling demonstrated that the optimal values of the K D and k off for target and tissue selectivity were dependent on target concentration and tissue distribution kinetics. Interestingly, if the target concentration is high and the perfusion of the target site is low, the optimal K D value is often not the lowest K D value, suggesting that optimization towards high drug-target affinity can decrease the benefit-risk ratio. The presented integrative structure-pharmacokinetic-pharmacodynamic modeling provides an improved understanding of tissue and target selectivity.

  3. Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study

    International Nuclear Information System (INIS)

    Dostanić, J.; Lončarević, D.; Zlatar, M.; Vlahović, F.; Jovanović, D.M.

    2016-01-01

    Highlights: • Electronic effects of para substituted arylazo pyridone dyes. • Linear relationship between Hammett σ_p constants and dyes photoreactivity. • The photocatalytic reactions facilitated by el.-acceptors and retarded by el.-donors. • Fukui functions to analyze the reactivity on concurrent sites within a molecule. • Hydroxyl radicals sustain attack from two reaction sites, depending on a substituent type. - Abstract: A series of arylazo pyridone dyes was synthesized by changing the type of the substituent group in the diazo moiety, ranging from strong electron-donating to strong electron-withdrawing groups. The structural and electronic properties of the investigated dyes was calculated at the M062X/6-31 + G(d,p) level of theory. The observed good linear correlations between atomic charges and Hammett σ_p constants provided a basis to discuss the transmission of electronic substituent effects through a dye framework. The reactivity of synthesized dyes was tested through their decolorization efficiency in TiO_2 photocatalytic system (Degussa P-25). Quantitative structure-activity relationship analysis revealed a strong correlation between reactivity of investigated dyes and Hammett substituent constants. The reaction was facilitated by electron-withdrawing groups, and retarded by electron-donating ones. Quantum mechanical calculations was used in order to describe the mechanism of the photocatalytic oxidation reactions of investigated dyes and interpret their reactivities within the framework of the Density Functional Theory (DFT). According to DFT based reactivity descriptors, i.e. Fukui functions and local softness, the active site moves from azo nitrogen atom linked to benzene ring to pyridone carbon atom linked to azo bond, going from dyes with electron-donating groups to dyes with electron-withdrawing groups.

  4. Modeling the Dispersibility of Single Walled Carbon Nanotubes in Organic Solvents by Quantitative Structure-Activity Relationship Approach

    Science.gov (United States)

    Yilmaz, Hayriye; Rasulev, Bakhtiyor; Leszczynski, Jerzy

    2015-01-01

    The knowledge of physico-chemical properties of carbon nanotubes, including behavior in organic solvents is very important for design, manufacturing and utilizing of their counterparts with improved properties. In the present study a quantitative structure-activity/property relationship (QSAR/QSPR) approach was applied to predict the dispersibility of single walled carbon nanotubes (SWNTs) in various organic solvents. A number of additive descriptors and quantum-chemical descriptors were calculated and utilized to build QSAR models. The best predictability is shown by a 4-variable model. The model showed statistically good results (R2training = 0.797, Q2 = 0.665, R2test = 0.807), with high internal and external correlation coefficients. Presence of the X0Av descriptor and its negative term suggest that small size solvents have better SWCNTs solubility. Mass weighted descriptor ATS6m also indicates that heavier solvents (and small in size) most probably are better solvents for SWCNTs. The presence of the Dipole Z descriptor indicates that higher polarizability of the solvent molecule increases the solubility. The developed model and contributed descriptors can help to understand the mechanism of the dispersion process and predictorganic solvents that improve the dispersibility of SWNTs. PMID:28347035

  5. A Review of Recent Advances towards the Development of (Quantitative Structure-Activity Relationships for Metallic Nanomaterials

    Directory of Open Access Journals (Sweden)

    Guangchao Chen

    2017-08-01

    Full Text Available Gathering required information in a fast and inexpensive way is essential for assessing the risks of engineered nanomaterials (ENMs. The extension of conventional (quantitative structure-activity relationships ((QSARs approach to nanotoxicology, i.e., nano-(QSARs, is a possible solution. The preliminary attempts of correlating ENMs’ characteristics to the biological effects elicited by ENMs highlighted the potential applicability of (QSARs in the nanotoxicity field. This review discusses the current knowledge on the development of nano-(QSARs for metallic ENMs, on the aspects of data sources, reported nano-(QSARs, and mechanistic interpretation. An outlook is given on the further development of this frontier. As concluded, the used experimental data mainly concern the uptake of ENMs by different cell lines and the toxicity of ENMs to cells lines and Escherichia coli. The widely applied techniques of deriving models are linear and non-linear regressions, support vector machine, artificial neural network, k-nearest neighbors, etc. Concluded from the descriptors, surface properties of ENMs are seen as vital for the cellular uptake of ENMs; the capability of releasing ions and surface redox properties of ENMs are of importance for evaluating nanotoxicity. This review aims to present key advances in relevant nano-modeling studies and stimulate future research efforts in this quickly developing field of research.

  6. Modeling the Dispersibility of Single Walled Carbon Nanotubes in Organic Solvents by Quantitative Structure-Activity Relationship Approach

    Directory of Open Access Journals (Sweden)

    Hayriye Yilmaz

    2015-05-01

    Full Text Available The knowledge of physico-chemical properties of carbon nanotubes, including behavior in organic solvents is very important for design, manufacturing and utilizing of their counterparts with improved properties. In the present study a quantitative structure-activity/property relationship (QSAR/QSPR approach was applied to predict the dispersibility of single walled carbon nanotubes (SWNTs in various organic solvents. A number of additive descriptors and quantum-chemical descriptors were calculated and utilized to build QSAR models. The best predictability is shown by a 4-variable model. The model showed statistically good results (R2training = 0.797, Q2 = 0.665, R2test = 0.807, with high internal and external correlation coefficients. Presence of the X0Av descriptor and its negative term suggest that small size solvents have better SWCNTs solubility. Mass weighted descriptor ATS6m also indicates that heavier solvents (and small in size most probably are better solvents for SWCNTs. The presence of the Dipole Z descriptor indicates that higher polarizability of the solvent molecule increases the solubility. The developed model and contributed descriptors can help to understand the mechanism of the dispersion process and predictorganic solvents that improve the dispersibility of SWNTs.

  7. Quantitative structure-activity relationships of the antimalarial agent artemisinin and some of its derivatives - a DFT approach.

    Science.gov (United States)

    Rajkhowa, Sanchaita; Hussain, Iftikar; Hazarika, Kalyan K; Sarmah, Pubalee; Deka, Ramesh Chandra

    2013-09-01

    Artemisinin form the most important class of antimalarial agents currently available, and is a unique sesquiterpene peroxide occurring as a constituent of Artemisia annua. Artemisinin is effectively used in the treatment of drug-resistant Plasmodium falciparum and because of its rapid clearance of cerebral malaria, many clinically useful semisynthetic drugs for severe and complicated malaria have been developed. However, one of the major disadvantages of using artemisinins is their poor solubility either in oil or water and therefore, in order to overcome this difficulty many derivatives of artemisinin were prepared. A comparative study on the chemical reactivity of artemisinin and some of its derivatives is performed using density functional theory (DFT) calculations. DFT based global and local reactivity descriptors, such as hardness, chemical potential, electrophilicity index, Fukui function, and local philicity calculated at the optimized geometries are used to investigate the usefulness of these descriptors for understanding the reactive nature and reactive sites of the molecules. Multiple regression analysis is applied to build up a quantitative structure-activity relationship (QSAR) model based on the DFT based descriptors against the chloroquine-resistant, mefloquine-sensitive Plasmodium falciparum W-2 clone.

  8. Quantitative structure activity relationship model for predicting the depletion percentage of skin allergic chemical substances of glutathione

    International Nuclear Information System (INIS)

    Si Hongzong; Wang Tao; Zhang Kejun; Duan Yunbo; Yuan Shuping; Fu Aiping; Hu Zhide

    2007-01-01

    A quantitative model was developed to predict the depletion percentage of glutathione (DPG) compounds by gene expression programming (GEP). Each kind of compound was represented by several calculated structural descriptors involving constitutional, topological, geometrical, electrostatic and quantum-chemical features of compounds. The GEP method produced a nonlinear and five-descriptor quantitative model with a mean error and a correlation coefficient of 10.52 and 0.94 for the training set, 22.80 and 0.85 for the test set, respectively. It is shown that the GEP predicted results are in good agreement with experimental ones, better than those of the heuristic method

  9. Three-dimensional quantitative structure-activity relationships and docking studies of some structurally diverse flavonoids and design of new aldose reductase inhibitors

    Directory of Open Access Journals (Sweden)

    Utpal Chandra De

    2015-01-01

    Full Text Available Aldose reductase (AR plays an important role in the development of several long-term diabetic complications. Inhibition of AR activities is a strategy for controlling complications arising from chronic diabetes. Several AR inhibitors have been reported in the literature. Flavonoid type compounds are shown to have significant AR inhibition. The objective of this study was to perform a computational work to get an idea about structural insight of flavonoid type compounds for developing as well as for searching new flavonoid based AR inhibitors. The data-set comprising 68 flavones along with their pIC 50 values ranging from 0.44 to 4.59 have been collected from literature. Structure of all the flavonoids were drawn in Chembiodraw Ultra 11.0, converted into corresponding three-dimensional structure, saved as mole file and then imported to maestro project table. Imported ligands were prepared using LigPrep option of maestro 9.6 version. Three-dimensional quantitative structure-activity relationships and docking studies were performed with appropriate options of maestro 9.6 version installed in HP Z820 workstation with CentOS 6.3 (Linux. A model with partial least squares factor 5, standard deviation 0.2482, R 2 = 0.9502 and variance ratio of regression 122 has been found as the best statistical model.

  10. The influence of R and S configurations of a series of amphetamine derivatives on quantitative structure-activity relationship models

    Energy Technology Data Exchange (ETDEWEB)

    Fresqui, Maira A.C., E-mail: maira@iqsc.usp.br [Institute of Chemistry of Sao Carlos, University of Sao Paulo, Av. Trabalhador Sao-carlense, 400, POB 780, 13560-970 Sao Carlos, SP (Brazil); Ferreira, Marcia M.C., E-mail: marcia@iqm.unicamp.br [Institute of Chemistry, University of Campinas - UNICAMP, POB 6154, 13083-970 Campinas, SP (Brazil); Trsic, Milan, E-mail: cra612@gmail.com [Institute of Chemistry of Sao Carlos, University of Sao Paulo, Av. Trabalhador Sao-carlense, 400, POB 780, 13560-970 Sao Carlos, SP (Brazil)

    2013-01-08

    Highlights: Black-Right-Pointing-Pointer The QSAR model is not dependent of ligand conformation. Black-Right-Pointing-Pointer Amphetamines were analyzed by quantum chemical, steric and hydrophobic descriptors. Black-Right-Pointing-Pointer CHELPG atomic charges on the benzene ring are one of the most important descriptors. Black-Right-Pointing-Pointer The PLS models built were extensively validated. Black-Right-Pointing-Pointer Manual docking supports the QSAR results by pi-pi stacking interactions. - Abstract: Chiral molecules need special attention in drug design. In this sense, the R and S configurations of a series of thirty-four amphetamines were evaluated by quantitative structure-activity relationship (QSAR). This class of compounds has antidepressant, anti-Parkinson and anti-Alzheimer effects against the enzyme monoamine oxidase A (MAO A). A set of thirty-eight descriptors, including electronic, steric and hydrophobic ones, were calculated. Variable selection was performed through the correlation coefficients followed by the ordered predictor selection (OPS) algorithm. Six descriptors (CHELPG atomic charges C3, C4 and C5, electrophilicity, molecular surface area and log P) were selected for both configurations and a satisfactory model was obtained by PLS regression with three latent variables with R{sup 2} = 0.73 and Q{sup 2} = 0.60, with external predictability Q{sup 2} = 0.68, and R{sup 2} = 0.76 and Q{sup 2} = 0.67 with external predictability Q{sup 2} = 0.50, for R and S configurations, respectively. To confirm the robustness of each model, leave-N-out cross validation (LNO) was carried out and the y-randomization test was used to check if these models present chance correlation. Moreover, both automated or a manual molecular docking indicate that the reaction of ligands with the enzyme occurs via pi-pi stacking interaction with Tyr407, inclined face-to-face interaction with Tyr444, while aromatic hydrogen-hydrogen interactions with Tyr197 are preferable

  11. Quantitative structure-activity relationship analysis to elucidate the clearance mechanisms of Tc-99m labeled quinolone antibiotics

    International Nuclear Information System (INIS)

    Salahinejad, M.; Mirshojaei, S.F.

    2016-01-01

    This study aims to establish molecular modeling methods for predicting the liver and kidney uptakes of Tc-99m labeled quinolone antibiotics. Some three-dimensional quantitative-activity relationships (3D-QSAR) models were developed using comparative molecular field analysis and grid-independent descriptors procedures. As a first report on 3D-QSAR modeling, the predicted liver and kidney uptakes for quinolone antibiotics were in good agreement with the experimental values. The obtained results confirm the importance of hydrophobic interactions, size and steric hindrance of antibiotic molecules in their liver uptakes, while the electrostatic interactions and hydrogen bonding ability have impressive effects on their kidney uptakes. (author)

  12. PLS-based quantitative structure-activity relationship for substituted benzamides of clebopride type. Application of experimental design in drug design.

    Science.gov (United States)

    Norinder, U; Högberg, T

    1992-04-01

    The advantageous approach of using an experimentally designed training set as the basis for establishing a quantitative structure-activity relationship with good predictive capability is described. The training set was selected from a fractional factorial design scheme based on a principal component description of physico-chemical parameters of aromatic substituents. The derived model successfully predicts the activities of additional substituted benzamides of 6-methoxy-N-(4-piperidyl)salicylamide type. The major influence on activity of the 3-substituent is demonstrated.

  13. A cellular system for quantitation of vitamin K cycle activity: structure-activity effects on vitamin K antagonism by warfarin metabolites

    Science.gov (United States)

    Haque, Jamil A.; McDonald, Matthew G.; Kulman, John D.

    2014-01-01

    Warfarin and other 4-hydroxycoumarins inhibit vitamin K epoxide reductase (VKOR) by depleting reduced vitamin K that is required for posttranslational modification of vitamin K–dependent clotting factors. In vitro prediction of the in vivo potency of vitamin K antagonists is complicated by the complex multicomponent nature of the vitamin K cycle. Here we describe a sensitive assay that enables quantitative analysis of γ-glutamyl carboxylation and its antagonism in live cells. We engineered a human embryonic kidney (HEK) 293–derived cell line (HEK 293-C3) to express a chimeric protein (F9CH) comprising the Gla domain of factor IX fused to the transmembrane and cytoplasmic regions of proline-rich Gla protein 2. Maximal γ-glutamyl carboxylation of F9CH required vitamin K supplementation, and was dose-dependently inhibited by racemic warfarin at a physiologically relevant concentration. Cellular γ-glutamyl carboxylation also exhibited differential VKOR inhibition by warfarin enantiomers (S > R) consistent with their in vivo potencies. We further analyzed the structure-activity relationship for inhibition of γ-glutamyl carboxylation by warfarin metabolites, observing tolerance to phenolic substitution at the C-5 and especially C-6, but not C-7 or C-8, positions on the 4-hydroxycoumarin nucleus. After correction for in vivo concentration and protein binding, 10-hydroxywarfarin and warfarin alcohols were predicted to be the most potent inhibitory metabolites in vivo. PMID:24297869

  14. Quantitative Activities for Introductory Astronomy

    Science.gov (United States)

    Keohane, Jonathan W.; Bartlett, J. L.; Foy, J. P.

    2010-01-01

    We present a collection of short lecture-tutorial (or homework) activities, designed to be both quantitative and accessible to the introductory astronomy student. Each of these involves interpreting some real data, solving a problem using ratios and proportionalities, and making a conclusion based on the calculation. Selected titles include: "The Mass of Neptune” "The Temperature on Titan” "Rocks in the Early Solar System” "Comets Hitting Planets” "Ages of Meteorites” "How Flat are Saturn's Rings?” "Tides of the Sun and Moon on the Earth” "The Gliese 581 Solar System"; "Buckets in the Rain” "How Hot, Bright and Big is Betelgeuse?” "Bombs and the Sun” "What Forms Stars?” "Lifetimes of Cars and Stars” "The Mass of the Milky” "How Old is the Universe?” "Is The Universe Speeding up or Slowing Down?"

  15. Arylpiperazines for management of benign prostatic hyperplasia: design, synthesis, quantitative structure-activity relationships, and pharmacokinetic studies.

    Science.gov (United States)

    Sarswat, Amit; Kumar, Rajeev; Kumar, Lalit; Lal, Nand; Sharma, Smriti; Prabhakar, Yenamandra S; Pandey, Shailendra K; Lal, Jawahar; Verma, Vikas; Jain, Ashish; Maikhuri, Jagdamba P; Dalela, Diwakar; Kirti; Gupta, Gopal; Sharma, Vishnu L

    2011-01-13

    A series of 27 aryl/heteroaryl/aralkyl/aroyl piperazines were synthesized, and most of these compounds reduced prostate weight of mature rats by 15-47%. Three compounds, 10, 12, and 18, had better activity profile (reduced prostate weight by 47%, 43%, and 39%, respectively) than the standard drug flutamide (24% reduction). QSAR suggested structures with more cyclic and branched moieties, increased topological separation of O and N therein, and reduced solvation connectivity index for better activity. Pharmacokinetic study with compound 10 at an oral dose of 10.0 mg/kg indicated good absorption, negligible extrahepatic elimination, and rapid distribution to the target organ (prostate) but restricted entry through the blood-brain barrier. A 10-fold decrease in PSA and 15-fold increase in ER-β gene expressions of human prostate cancer cells (LNCaP) by compound 10 in vitro indicated AR and ER-β mediated actions. The findings may stimulate further explorations of identified lead for the management of benign prostatic hyperplasia.

  16. Quantitative NDE of Composite Structures at NASA

    Science.gov (United States)

    Cramer, K. Elliott; Leckey, Cara A. C.; Howell, Patricia A.; Johnston, Patrick H.; Burke, Eric R.; Zalameda, Joseph N.; Winfree, William P.; Seebo, Jeffery P.

    2015-01-01

    The use of composite materials continues to increase in the aerospace community due to the potential benefits of reduced weight, increased strength, and manufacturability. Ongoing work at NASA involves the use of the large-scale composite structures for spacecraft (payload shrouds, cryotanks, crew modules, etc). NASA is also working to enable the use and certification of composites in aircraft structures through the Advanced Composites Project (ACP). The rapid, in situ characterization of a wide range of the composite materials and structures has become a critical concern for the industry. In many applications it is necessary to monitor changes in these materials over a long time. The quantitative characterization of composite defects such as fiber waviness, reduced bond strength, delamination damage, and microcracking are of particular interest. The research approaches of NASA's Nondestructive Evaluation Sciences Branch include investigation of conventional, guided wave, and phase sensitive ultrasonic methods, infrared thermography and x-ray computed tomography techniques. The use of simulation tools for optimizing and developing these methods is also an active area of research. This paper will focus on current research activities related to large area NDE for rapidly characterizing aerospace composites.

  17. The quantitative structure-insecticidal activity relationships from plant derived compounds against chikungunya and zika Aedes aegypti (Diptera:Culicidae) vector.

    Science.gov (United States)

    Saavedra, Laura M; Romanelli, Gustavo P; Rozo, Ciro E; Duchowicz, Pablo R

    2018-01-01

    The insecticidal activity of a series of 62 plant derived molecules against the chikungunya, dengue and zika vector, the Aedes aegypti (Diptera:Culicidae) mosquito, is subjected to a Quantitative Structure-Activity Relationships (QSAR) analysis. The Replacement Method (RM) variable subset selection technique based on Multivariable Linear Regression (MLR) proves to be successful for exploring 4885 molecular descriptors calculated with Dragon 6. The predictive capability of the obtained models is confirmed through an external test set of compounds, Leave-One-Out (LOO) cross-validation and Y-Randomization. The present study constitutes a first necessary computational step for designing less toxic insecticides. Copyright © 2017 Elsevier B.V. All rights reserved.

  18. Identification of phototransformation products of thalidomide and mixture toxicity assessment: an experimental and quantitative structural activity relationships (QSAR) approach.

    Science.gov (United States)

    Mahmoud, Waleed M M; Toolaram, Anju P; Menz, Jakob; Leder, Christoph; Schneider, Mandy; Kümmerer, Klaus

    2014-02-01

    The fate of thalidomide (TD) was investigated after irradiation with a medium-pressure Hg-lamp. The primary elimination of TD was monitored and structures of phototransformation products (PTPs) were assessed by LC-UV-FL-MS/MS. Environmentally relevant properties of TD and its PTPs as well as hydrolysis products (HTPs) were predicted using in silico QSAR models. Mutagenicity of TD and its PTPs was investigated in the Ames microplate format (MPF) aqua assay (Xenometrix, AG). Furthermore, a modified luminescent bacteria test (kinetic luminescent bacteria test (kinetic LBT)), using the luminescent bacteria species Vibrio fischeri, was applied for the initial screening of environmental toxicity. Additionally, toxicity of phthalimide, one of the identified PTPs, was investigated separately in the kinetic LBT. The UV irradiation eliminated TD itself without complete mineralization and led to the formation of several PTPs. TD and its PTPs did not exhibit mutagenic response in the Salmonella typhimurium strains TA 98, and TA 100 with and without metabolic activation. In contrast, QSAR analysis of PTPs and HTPs provided evidence for mutagenicity, genotoxicity and carcinogenicity using additional endpoints in silico software. QSAR analysis of different ecotoxicological endpoints, such as acute toxicity towards V. fischeri, provided positive alerts for several identified PTPs and HTPs. This was partially confirmed by the results of the kinetic LBT, in which a steady increase of acute and chronic toxicity during the UV-treatment procedure was observed for the photolytic mixtures at the highest tested concentration. Moreover, the number of PTPs within the reaction mixture that might be responsible for the toxification of TD during UV-treatment was successfully narrowed down by correlating the formation kinetics of PTPs with QSAR predictions and experimental toxicity data. Beyond that, further analysis of the commercially available PTP phthalimide indicated that transformation of

  19. Comparison of 3D quantitative structure-activity relationship methods: Analysis of the in vitro antimalarial activity of 154 artemisinin analogues by hypothetical active-site lattice and comparative molecular field analysis

    Science.gov (United States)

    Woolfrey, John R.; Avery, Mitchell A.; Doweyko, Arthur M.

    1998-03-01

    Two three-dimensional quantitative structure-activity relationship (3D-QSAR) methods, comparative molecular field analysis (CoMFA) and hypothetical active site lattice (HASL), were compared with respect to the analysis of a training set of 154 artemisinin analogues. Five models were created, including a complete HASL and two trimmed versions, as well as two CoMFA models (leave-one-out standard CoMFA and the guided-region selection protocol). Similar r2 and q2 values were obtained by each method, although some striking differences existed between CoMFA contour maps and the HASL output. Each of the four predictive models exhibited a similar ability to predict the activity of a test set of 23 artemisinin analogues, although some differences were noted as to which compounds were described well by either model.

  20. Quantitative structure activity relationships (QSAR) for binary mixtures at non-equitoxic ratios based on toxic ratios-effects curves.

    Science.gov (United States)

    Tian, Dayong; Lin, Zhifen; Yin, Daqiang

    2013-01-01

    The present study proposed a QSAR model to predict joint effects at non-equitoxic ratios for binary mixtures containing reactive toxicants, cyanogenic compounds and aldehydes. Toxicity of single and binary mixtures was measured by quantifying the decrease in light emission from the Photobacterium phosphoreum for 15 min. The joint effects of binary mixtures (TU sum) can thus be obtained. The results showed that the relationships between toxic ratios of the individual chemicals and their joint effects can be described by normal distribution function. Based on normal distribution equations, the joint effects of binary mixtures at non-equitoxic ratios ( [Formula: see text]) can be predicted quantitatively using the joint effects at equitoxic ratios ( [Formula: see text]). Combined with a QSAR model of [Formula: see text]in our previous work, a novel QSAR model can be proposed to predict the joint effects of mixtures at non-equitoxic ratios ( [Formula: see text]). The proposed model has been validated using additional mixtures other than the one used for the development of the model. Predicted and observed results were similar (p>0.05). This study provides an approach to the prediction of joint effects for binary mixtures at non-equitoxic ratios.

  1. Quantitative structure activity relationship studies on the flavonoid mediated inhibition of multidrug resistance proteins 1 and 2

    NARCIS (Netherlands)

    Zanden, J.J. van; Wortelboer, H.M.; Bijlsma, S.; Punt, A.; Usta, M.; Bladeren, P.J.V.; Rietjens, I.M.C.M.; Cnubben, N.H.P.

    2005-01-01

    In the present study, the effects of a large series of flavonoids on multidrug resistance proteins (MRPs) were studied in MRP1 and MRP2 transfected MDCKII cells. The results were used to define the structural requirements of flavonoids necessary for potent inhibition of MRP1- and MRP2-mediated

  2. Inhibition of 125I-labeled ristocetin binding to Micrococcus luteus cells by the peptides related to bacterial cell wall mucopeptide precursors: quantitative structure-activity relationships

    International Nuclear Information System (INIS)

    Kim, K.H.; Martin, Y.; Otis, E.; Mao, J.

    1989-01-01

    Quantitative structure-activity relationships (QSAR) of N-Ac amino acids, N-Ac dipeptides, and N-Ac tripeptides in inhibition of 125 I-labeled ristocetin binding to Micrococcus luteus cell wall have been developed to probe the details of the binding between ristocetin and N-acetylated peptides. The correlation equations indicate that (1) the binding is stronger for peptides in which the side chain of the C-terminal amino acid has a large molar refractivity (MR) value, (2) the binding is weaker for peptides with polar than for those with nonpolar C-terminal side chains, (3) the N-terminal amino acid in N-Ac dipeptides contributes 12 times that of the C-terminal amino acid to binding affinity, and (4) the interactions between ristocetin and the N-terminal amino acid of N-acetyl tripeptides appear to be much weaker than those with the first two amino acids

  3. Evaluating Molecular Properties Involved in Transport of Small Molecules in Stratum Corneum: A Quantitative Structure-Activity Relationship for Skin Permeability

    Directory of Open Access Journals (Sweden)

    Chen-Peng Chen

    2018-04-01

    Full Text Available The skin permeability (Kp defines the rate of a chemical penetrating across the stratum corneum. This value is widely used to quantitatively describe the transport of molecules in the outermost layer of epidermal skin and indicate the significance of skin absorption. This study defined a Kp quantitative structure-activity relationship (QSAR based on 106 chemical substances of Kp measured using human skin and interpreted the molecular interactions underlying transport behavior of small molecules in the stratum corneum. The Kp QSAR developed in this study identified four molecular descriptors that described the molecular cyclicity in the molecule reflecting local geometrical environments, topological distances between pairs of oxygen and chlorine atoms, lipophilicity, and similarity to antineoplastics in molecular properties. This Kp QSAR considered the octanol-water partition coefficient to be a direct influence on transdermal movement of molecules. Moreover, the Kp QSAR identified a sub-domain of molecular properties initially defined to describe the antineoplastic resemblance of a compound as a significant factor in affecting transdermal permeation of solutes. This finding suggests that the influence of molecular size on the chemical’s skin-permeating capability should be interpreted with other relevant physicochemical properties rather than being represented by molecular weight alone.

  4. Evaluating Molecular Properties Involved in Transport of Small Molecules in Stratum Corneum: A Quantitative Structure-Activity Relationship for Skin Permeability.

    Science.gov (United States)

    Chen, Chen-Peng; Chen, Chan-Cheng; Huang, Chia-Wen; Chang, Yen-Ching

    2018-04-15

    The skin permeability ( Kp ) defines the rate of a chemical penetrating across the stratum corneum. This value is widely used to quantitatively describe the transport of molecules in the outermost layer of epidermal skin and indicate the significance of skin absorption. This study defined a Kp quantitative structure-activity relationship (QSAR) based on 106 chemical substances of Kp measured using human skin and interpreted the molecular interactions underlying transport behavior of small molecules in the stratum corneum. The Kp QSAR developed in this study identified four molecular descriptors that described the molecular cyclicity in the molecule reflecting local geometrical environments, topological distances between pairs of oxygen and chlorine atoms, lipophilicity, and similarity to antineoplastics in molecular properties. This Kp QSAR considered the octanol-water partition coefficient to be a direct influence on transdermal movement of molecules. Moreover, the Kp QSAR identified a sub-domain of molecular properties initially defined to describe the antineoplastic resemblance of a compound as a significant factor in affecting transdermal permeation of solutes. This finding suggests that the influence of molecular size on the chemical's skin-permeating capability should be interpreted with other relevant physicochemical properties rather than being represented by molecular weight alone.

  5. Discovery and quantitative structure-activity relationship study of lepidopteran HMG-CoA reductase inhibitors as selective insecticides.

    Science.gov (United States)

    Zang, Yang-Yang; Li, Yuan-Mei; Yin, Yue; Chen, Shan-Shan; Kai, Zhen-Peng

    2017-09-01

    In a previous study we have demonstrated that insect 3-hydroxy-3-methylglutaryl-CoA reductase (HMGR) can be a potential selective insecticide target. Three series of inhibitors were designed on the basis of the difference in HMGR structures from Homo sapiens and Manduca sexta, with the aim of discovering potent selective insecticide candidates. An in vitro bioassay showed that gem-difluoromethylenated statin analogues have potent effects on JH biosynthesis of M. sexta and high selectivity between H. sapiens and M. sexta. All series II compounds {1,3,5-trisubstituted [4-tert-butyl 2-(5,5-difluoro-2,2-dimethyl-6-vinyl-4-yl) acetate] pyrazoles} have some effect on JH biosynthesis, whereas most of them are inactive on human HMGR. In particular, the IC 50 value of compound II-12 (37.8 nm) is lower than that of lovastatin (99.5 nm) and similar to that of rosuvastatin (24.2 nm). An in vivo bioassay showed that I-1, I-2, I-3 and II-12 are potential selective insecticides, especially for lepidopteran pest control. A predictable and statistically meaningful CoMFA model of 23 inhibitors (20 as training sets and three as test sets) was obtained with a value of q 2 and r 2 of 0.66 and 0.996 respectively. The final model suggested that a potent insect HMGR inhibitor should contain suitable small and non-electronegative groups in the ring part, and electronegative groups in the side chain. Four analogues were discovered as potent selective lepidopteran HMGR inhibitors, which can specifically be used for lepidopteran pest control. The CoMFA model will be useful for the design of new selective insect HMGR inhibitors that are structurally related to the training set compounds. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

  6. Quantitative Structure-Activity Relationships Predicting the Antioxidant Potency of 17β-Estradiol-Related Polycyclic Phenols to Inhibit Lipid Peroxidation

    Directory of Open Access Journals (Sweden)

    Katalin Prokai-Tatrai

    2013-01-01

    Full Text Available The antioxidant potency of 17β-estradiol and related polycyclic phenols has been well established. This property is an important component of the complex events by which these types of agents are capable to protect neurons against the detrimental consequences of oxidative stress. In order to relate their molecular structure and properties with their capacity to inhibit lipid peroxidation, a marker of oxidative stress, quantitative structure-activity relationship (QSAR studies were conducted. The inhibition of Fe3+-induced lipid peroxidation in rat brain homogenate, measured through an assay detecting thiobarbituric acid reactive substances for about seventy compounds were correlated with various molecular descriptors. We found that lipophilicity (modeled by the logarithm of the n-octanol/water partition coefficient, logP was the property that influenced most profoundly the potency of these compounds to inhibit lipid peroxidation in the biological medium studied. Additionally, the important contribution of the bond dissociation enthalpy of the phenolic O-H group, a shape index, the solvent-accessible surface area and the energy required to remove an electron from the highest occupied molecular orbital were also confirmed. Several QSAR equations were validated as potentially useful exploratory tools for identifying or designing novel phenolic antioxidants incorporating the structural backbone of 17β-estradiol to assist therapy development against oxidative stress-associated neurodegeneration.

  7. Comparative pharmacodynamic analysis of imidazoline compounds using rat model of ocular mydriasis with a test of quantitative structure-activity relationships.

    Science.gov (United States)

    Raczak-Gutknecht, Joanna; Nasal, Antoni; Frąckowiak, Teresa; Kornicka, Anita; Sączewski, Franciszek; Wawrzyniak, Renata; Kubik, Łukasz; Kaliszan, Roman

    2017-09-10

    Imidazol(in)e derivatives, having the chemical structure similar to clonidine, exert diverse pharmacological activities connected with their interactions with alpha2-adrenergic receptors, e.g. hypotension, bradycardia, sedation as well as antinociceptive, anxiolytic, antiarrhythmic, muscle relaxant and mydriatic effects. The mechanism of pupillary dilation observed after systemic administration of imidazol(in)es to rats, mice and cats depends on the stimulation of postsynaptic alpha2-adrenoceptors within the brain. It was proved that the central nervous system (CNS)-localized I1-imidazoline receptors are not engaged in those effects. It appeared interesting to analyze the CNS-mediated pharmacodynamics of imidazole(in)e agents in terms of their chromatographic and calculation chemistry-derived parameters. In the present study a systematic determination and comparative pharmacometric analysis of mydriatic effects in rats were performed on a series of 20 imidazol(in)e agents, composed of the well-known drugs and of the substances used in experimental pharmacology. The eye pupil dilatory activities of the compounds were assessed in anesthetized Wistar rats according to the established Koss method. Among twenty imidazol(in)e derivatives studied, 18 produced diverse dose-dependent mydriatic effects. In the quantitative structure-activity relationships (QSAR) analysis, the pharmacological data (half maximum mydriatic effect - ED 50 in μmol/kg) were considered along with the structural parameters of the agents from molecular modeling. The theoretically calculated lipophilicity parameters, CLOGP, of imidazol(in)es, as well as their lipophilicity parameters from HPLC, logk w , were also considered. The attempts to derive statistically significant QSAR equations for a full series of the agents under study were unsuccessful. However, for a subgroup of eight apparently structurally related imidazol(in)es a significant relationship between log(1/ED 50 ) and logk w values was

  8. Development of a pharmacophore for cruzain using oxadiazoles as virtual molecular probes: quantitative structure-activity relationship studies

    Science.gov (United States)

    de Souza, Anacleto S.; de Oliveira, Marcelo T.; Andricopulo, Adriano D.

    2017-09-01

    Chagas's is a neglected tropical disease caused by the protozoan parasite Trypanosoma cruzi. According to the World Health Organization, 7 million people are infected worldwide leading to 7000 deaths per year. Drugs available, nifurtimox and benzimidazole, are limited due to low efficacy and high toxicity. As a validated target, cruzain represents a major front in drug discovery attempts for Chagas disease. Herein, we describe the development of 2D QSAR (r_{{{pred}}}2 = 0.81) and a 3D-QSAR-based pharmacophore (r_{{{pred}}}2 = 0.82) from a series of non-covalent cruzain inhibitors represented mostly by oxadiazoles (lead compound, IC50 = 200 nM). Both models allowed us to map key intermolecular interactions in S1', S2 and S3 cruzain sub-sites (including halogen bond and C‒H/π). To probe the predictive capacity of obtained models, inhibitors available in the literature from different classes displaying a range of scaffolds were evaluate achieving mean absolute deviation of 0.33 and 0.51 for 2D and 3D models, respectively. CoMFA revealed an unexplored region where addition of bulky substituents to produce new compounds in the series could be beneficial to improve biological activity.

  9. Biochemical interpretation of quantitative structure-activity relationships (QSAR) for biodegradation of N-heterocycles: a complementary approach to predict biodegradability.

    Science.gov (United States)

    Philipp, Bodo; Hoff, Malte; Germa, Florence; Schink, Bernhard; Beimborn, Dieter; Mersch-Sundermann, Volker

    2007-02-15

    Prediction of the biodegradability of organic compounds is an ecologically desirable and economically feasible tool for estimating the environmental fate of chemicals. We combined quantitative structure-activity relationships (QSAR) with the systematic collection of biochemical knowledge to establish rules for the prediction of aerobic biodegradation of N-heterocycles. Validated biodegradation data of 194 N-heterocyclic compounds were analyzed using the MULTICASE-method which delivered two QSAR models based on 17 activating (OSAR 1) and on 16 inactivating molecular fragments (GSAR 2), which were statistically significantly linked to efficient or poor biodegradability, respectively. The percentages of correct classifications were over 99% for both models, and cross-validation resulted in 67.9% (GSAR 1) and 70.4% (OSAR 2) correct predictions. Biochemical interpretation of the activating and inactivating characteristics of the molecular fragments delivered plausible mechanistic interpretations and enabled us to establish the following biodegradation rules: (1) Target sites for amidohydrolases and for cytochrome P450 monooxygenases enhance biodegradation of nonaromatic N-heterocycles. (2) Target sites for molybdenum hydroxylases enhance biodegradation of aromatic N-heterocycles. (3) Target sites for hydratation by an urocanase-like mechanism enhance biodegradation of imidazoles. Our complementary approach represents a feasible strategy for generating concrete rules for the prediction of biodegradability of organic compounds.

  10. Quantitative structure-activity analysis of acetylcholinesterase inhibition by oxono and thiono analogues of organophosphorus compounds. (Reannouncement with new availability information)

    Energy Technology Data Exchange (ETDEWEB)

    Maxwell, D.M.; Brecht, K.M.

    1992-02-01

    A comparison of the bimolecular rate constants (ki) for inhibition of electric eel acetylcholinesterase (AChE) by the oxono (i.e., P=O) and thiono (i.e., P=S) analogues of parathion, methylparathion, leptophos, fonofos, sarin, and soman revealed that the oxono/thiono ratios of ki values varied from 14 for soman to 1240 for parathion. Analysis of the relative importance of the dissociation equilibrium constant and the phosphorylation rate constant in producing this variation in ki values indicated that the oxono analogues had phosphorylation rate constant values that varied in a narrow range from 8- to 14-fold greater than their thiono counterparts, while the oxono/thiono ratios for dissociation constants varied widely from 1 for soman to 82 for fonofos. The lower affinities of thiono analogues for AChE probably resulted from differences in the hydrophobic binding of oxono and thiono analogues to the active site of AChE, inasmuch as the hydrophobicities (i.e., octanol/water partition coefficients) of thiono organophosphorus compounds were much greater than the hydrophobicities of their oxono analogues. Quantitative structure-activity analysis indicated that the hydrophobic effects of oxono and thiono moieties correlated with log ki for AChE inhibition to a greater extent (r2 = 0.79) than their electronic effects (r2 equal to or less than 0.48). These observations suggest that the differences in hydrophobicity of oxono and thiono analogues of organophosphorus compounds may be as important as their electronic differences in determining their effectiveness as AChE inhibitors. Acetylcholinesterase, soman (GD), structure-activity analysis inhibition, oxono analogues, thiono analogues.

  11. Linear and non-linear quantitative structure-activity relationship models on indole substitution patterns as inhibitors of HIV-1 attachment.

    Science.gov (United States)

    Nirouei, Mahyar; Ghasemi, Ghasem; Abdolmaleki, Parviz; Tavakoli, Abdolreza; Shariati, Shahab

    2012-06-01

    The antiviral drugs that inhibit human immunodeficiency virus (HIV) entry to the target cells are already in different phases of clinical trials. They prevent viral entry and have a highly specific mechanism of action with a low toxicity profile. Few QSAR studies have been performed on this group of inhibitors. This study was performed to develop a quantitative structure-activity relationship (QSAR) model of the biological activity of indole glyoxamide derivatives as inhibitors of the interaction between HIV glycoprotein gp120 and host cell CD4 receptors. Forty different indole glyoxamide derivatives were selected as a sample set and geometrically optimized using Gaussian 98W. Different combinations of multiple linear regression (MLR), genetic algorithms (GA) and artificial neural networks (ANN) were then utilized to construct the QSAR models. These models were also utilized to select the most efficient subsets of descriptors in a cross-validation procedure for non-linear log (1/EC50) prediction. The results that were obtained using GA-ANN were compared with MLR-MLR and MLR-ANN models. A high predictive ability was observed for the MLR, MLR-ANN and GA-ANN models, with root mean sum square errors (RMSE) of 0.99, 0.91 and 0.67, respectively (N = 40). In summary, machine learning methods were highly effective in designing QSAR models when compared to statistical method.

  12. Quantitative Structure-Activity Relationship Modeling Coupled with Molecular Docking Analysis in Screening of Angiotensin I-Converting Enzyme Inhibitory Peptides from Qula Casein Hydrolysates Obtained by Two-Enzyme Combination Hydrolysis.

    Science.gov (United States)

    Lin, Kai; Zhang, Lanwei; Han, Xue; Meng, Zhaoxu; Zhang, Jianming; Wu, Yifan; Cheng, Dayou

    2018-03-28

    In this study, Qula casein derived from yak milk casein was hydrolyzed using a two-enzyme combination approach, and high angiotensin I-converting enzyme (ACE) inhibitory activity peptides were screened by quantitative structure-activity relationship (QSAR) modeling integrated with molecular docking analysis. Hydrolysates (casein presents an excellent source to produce ACE inhibitory peptides.

  13. Three-dimensional quantitative structure-activity relationship (3D QSAR) and pharmacophore elucidation of tetrahydropyran derivatives as serotonin and norepinephrine transporter inhibitors

    Science.gov (United States)

    Kharkar, Prashant S.; Reith, Maarten E. A.; Dutta, Aloke K.

    2008-01-01

    Three-dimensional quantitative structure-activity relationship (3D QSAR) using comparative molecular field analysis (CoMFA) was performed on a series of substituted tetrahydropyran (THP) derivatives possessing serotonin (SERT) and norepinephrine (NET) transporter inhibitory activities. The study aimed to rationalize the potency of these inhibitors for SERT and NET as well as the observed selectivity differences for NET over SERT. The dataset consisted of 29 molecules, of which 23 molecules were used as the training set for deriving CoMFA models for SERT and NET uptake inhibitory activities. Superimpositions were performed using atom-based fitting and 3-point pharmacophore-based alignment. Two charge calculation methods, Gasteiger-Hückel and semiempirical PM3, were tried. Both alignment methods were analyzed in terms of their predictive abilities and produced comparable results with high internal and external predictivities. The models obtained using the 3-point pharmacophore-based alignment outperformed the models with atom-based fitting in terms of relevant statistics and interpretability of the generated contour maps. Steric fields dominated electrostatic fields in terms of contribution. The selectivity analysis (NET over SERT), though yielded models with good internal predictivity, showed very poor external test set predictions. The analysis was repeated with 24 molecules after systematically excluding so-called outliers (5 out of 29) from the model derivation process. The resulting CoMFA model using the atom-based fitting exhibited good statistics and was able to explain most of the selectivity (NET over SERT)-discriminating factors. The presence of -OH substituent on the THP ring was found to be one of the most important factors governing the NET selectivity over SERT. Thus, a 4-point NET-selective pharmacophore, after introducing this newly found H-bond donor/acceptor feature in addition to the initial 3-point pharmacophore, was proposed.

  14. An orientation sensitive approach in biomolecule interaction quantitative structure-activity relationship modeling and its application in ion-exchange chromatography.

    Science.gov (United States)

    Kittelmann, Jörg; Lang, Katharina M H; Ottens, Marcel; Hubbuch, Jürgen

    2017-01-27

    Quantitative structure-activity relationship (QSAR) modeling for prediction of biomolecule parameters has become an established technique in chromatographic purification process design. Unfortunately available descriptor sets fail to describe the orientation of biomolecules and the effects of ionic strength in the mobile phase on the interaction with the stationary phase. The literature describes several special descriptors used for chromatographic retention modeling, all of these do not describe the screening of electrostatic potential by the mobile phase in use. In this work we introduce two new approaches of descriptor calculations, namely surface patches and plane projection, which capture an oriented binding to charged surfaces and steric hindrance of the interaction with chromatographic ligands with regard to electrostatic potential screening by mobile phase ions. We present the use of the developed descriptor sets for predictive modeling of Langmuir isotherms for proteins at different pH values between pH 5 and 10 and varying ionic strength in the range of 10-100mM. The resulting model has a high correlation of calculated descriptors and experimental results, with a coefficient of determination of 0.82 and a predictive coefficient of determination of 0.92 for unknown molecular structures and conditions. The agreement of calculated molecular interaction orientations with both, experimental results as well as molecular dynamic simulations from literature is shown. The developed descriptors provide the means for improved QSAR models of chromatographic processes, as they reflect the complex interactions of biomolecules with chromatographic phases. Copyright © 2016 Elsevier B.V. All rights reserved.

  15. Support vector regression-guided unravelling: antioxidant capacity and quantitative structure-activity relationship predict reduction and promotion effects of flavonoids on acrylamide formation

    Science.gov (United States)

    Huang, Mengmeng; Wei, Yan; Wang, Jun; Zhang, Yu

    2016-09-01

    We used the support vector regression (SVR) approach to predict and unravel reduction/promotion effect of characteristic flavonoids on the acrylamide formation under a low-moisture Maillard reaction system. Results demonstrated the reduction/promotion effects by flavonoids at addition levels of 1-10000 μmol/L. The maximal inhibition rates (51.7%, 68.8% and 26.1%) and promote rates (57.7%, 178.8% and 27.5%) caused by flavones, flavonols and isoflavones were observed at addition levels of 100 μmol/L and 10000 μmol/L, respectively. The reduction/promotion effects were closely related to the change of trolox equivalent antioxidant capacity (ΔTEAC) and well predicted by triple ΔTEAC measurements via SVR models (R: 0.633-0.900). Flavonols exhibit stronger effects on the acrylamide formation than flavones and isoflavones as well as their O-glycosides derivatives, which may be attributed to the number and position of phenolic and 3-enolic hydroxyls. The reduction/promotion effects were well predicted by using optimized quantitative structure-activity relationship (QSAR) descriptors and SVR models (R: 0.926-0.994). Compared to artificial neural network and multi-linear regression models, SVR models exhibited better fitting performance for both TEAC-dependent and QSAR descriptor-dependent predicting work. These observations demonstrated that the SVR models are competent for predicting our understanding on the future use of natural antioxidants for decreasing the acrylamide formation.

  16. A Quantitative Index of Forest Structural Sustainability

    Directory of Open Access Journals (Sweden)

    Jonathan A. Cale

    2014-07-01

    Full Text Available Forest health is a complex concept including many ecosystem functions, interactions and values. We develop a quantitative system applicable to many forest types to assess tree mortality with respect to stable forest structure and composition. We quantify impacts of observed tree mortality on structure by comparison to baseline mortality, and then develop a system that distinguishes between structurally stable and unstable forests. An empirical multivariate index of structural sustainability and a threshold value (70.6 derived from 22 nontropical tree species’ datasets differentiated structurally sustainable from unsustainable diameter distributions. Twelve of 22 species populations were sustainable with a mean score of 33.2 (median = 27.6. Ten species populations were unsustainable with a mean score of 142.6 (median = 130.1. Among them, Fagus grandifolia, Pinus lambertiana, P. ponderosa, and Nothofagus solandri were attributable to known disturbances; whereas the unsustainability of Abies balsamea, Acer rubrum, Calocedrus decurrens, Picea engelmannii, P. rubens, and Prunus serotina populations were not. This approach provides the ecological framework for rational management decisions using routine inventory data to objectively: determine scope and direction of change in structure and composition, assess excessive or insufficient mortality, compare disturbance impacts in time and space, and prioritize management needs and allocation of scarce resources.

  17. Quantitative assessment of growth plate activity

    International Nuclear Information System (INIS)

    Harcke, H.T.; Macy, N.J.; Mandell, G.A.; MacEwen, G.D.

    1984-01-01

    In the immature skeleton the physis or growth plate is the area of bone least able to withstand external forces and is therefore prone to trauma. Such trauma often leads to premature closure of the plate and results in limb shortening and/or angular deformity (varus or valgus). Active localization of bone seeking tracers in the physis makes bone scintigraphy an excellent method for assessing growth plate physiology. To be most effective, however, physeal activity should be quantified so that serial evaluations are accurate and comparable. The authors have developed a quantitative method for assessing physeal activity and have applied it ot the hip and knee. Using computer acquired pinhole images of the abnormal and contralateral normal joints, ten regions of interest are placed at key locations around each joint and comparative ratios are generated to form a growth plate profile. The ratios compare segmental physeal activity to total growth plate activity on both ipsilateral and contralateral sides and to adjacent bone. In 25 patients, ages 2 to 15 years, with angular deformities of the legs secondary to trauma, Blount's disease, and Perthes disease, this technique is able to differentiate abnormal segmental physeal activity. This is important since plate closure does not usually occur uniformly across the physis. The technique may permit the use of scintigraphy in the prediction of early closure through the quantitative analysis of serial studies

  18. Understanding the Molecular Determinant of Reversible Human Monoamine Oxidase B Inhibitors Containing 2H-Chromen-2-One Core: Structure-Based and Ligand-Based Derived Three-Dimensional Quantitative Structure-Activity Relationships Predictive Models.

    Science.gov (United States)

    Mladenović, Milan; Patsilinakos, Alexandros; Pirolli, Adele; Sabatino, Manuela; Ragno, Rino

    2017-04-24

    Monoamine oxidase B (MAO B) catalyzes the oxidative deamination of aryalkylamines neurotransmitters with concomitant reduction of oxygen to hydrogen peroxide. Consequently, the enzyme's malfunction can induce oxidative damage to mitochondrial DNA and mediates development of Parkinson's disease. Thus, MAO B emerges as a promising target for developing pharmaceuticals potentially useful to treat this vicious neurodegenerative condition. Aiming to contribute to the development of drugs with the reversible mechanism of MAO B inhibition only, herein, an extended in silico-in vitro procedure for the selection of novel MAO B inhibitors is demonstrated, including the following: (1) definition of optimized and validated structure-based three-dimensional (3-D) quantitative structure-activity relationships (QSAR) models derived from available cocrystallized inhibitor-MAO B complexes; (2) elaboration of SAR features for either irreversible or reversible MAO B inhibitors to characterize and improve coumarin-based inhibitor activity (Protein Data Bank ID: 2V61 ) as the most potent reversible lead compound; (3) definition of structure-based (SB) and ligand-based (LB) alignment rule assessments by which virtually any untested potential MAO B inhibitor might be evaluated; (4) predictive ability validation of the best 3-D QSAR model through SB/LB modeling of four coumarin-based external test sets (267 compounds); (5) design and SB/LB alignment of novel coumarin-based scaffolds experimentally validated through synthesis and biological evaluation in vitro. Due to the wide range of molecular diversity within the 3-D QSAR training set and derived features, the selected N probe-derived 3-D QSAR model proves to be a valuable tool for virtual screening (VS) of novel MAO B inhibitors and a platform for design, synthesis and evaluation of novel active structures. Accordingly, six highly active and selective MAO B inhibitors (picomolar to low nanomolar range of activity) were disclosed as a

  19. TOXICOPHORES AND QUANTITATIVE STRUCTURE -TOXICITY RELATIONSHIPS FOR SOME ENVIRONMENTAL POLLUTANTS

    Directory of Open Access Journals (Sweden)

    N. N. Gorinchoy

    2008-06-01

    Full Text Available The electron-conformational (EC method is employed to reveal the toxicophore and to predict aquatic toxicity quantitatively using as a training set a series of 51 compounds that have aquatic toxicity to fish. By performing conformational analysis (optimization of geometries of the low-energy conformers by the PM3 method and electronic structure calculations (by ab initio method corrected within the SM54/PM3 solvatation model, the Electron-Conformational Matrix of Congruity (ECMC was constructed for each conformation of these compounds. The toxicophore defined as the EC sub-matrix of activity (ECSA, a sub-matrix with matrix elements common to all the active compounds under consideration within minimal tolerances, is determined by an iterative procedure of comparison of their ECMC’s, gradually minimizing the tolerances. Starting with only the four most toxic compounds, their ECSA (toxicophore was found to consists of a 4x4 matrix (four sites with certain electronic and topologic characteristics which was shown to be present in 17 most active compounds. A structure-toxicity correlation between three toxicophore parameters and the activities of these 17 compounds with R2=0.94 was found. It is shown that the same toxicophore with larger tolerances satisfies the compounds with les activity, thus explicitly demonstrating how the activity is controlled by the tolerances quantitatively and which atoms (sites are most flexible in this respect. This allows for getting slightly different toxicophores for different levels of activity. For some active compounds that have no toxicophore a bimolecular mechanism of activity is suggested. Distinguished from other QSAR methods, no arbitrary descriptors and no statistics are involved in this EC structure-activity investigation.

  20. Quantitative assessment of integrated phrenic nerve activity.

    Science.gov (United States)

    Nichols, Nicole L; Mitchell, Gordon S

    2016-06-01

    Integrated electrical activity in the phrenic nerve is commonly used to assess within-animal changes in phrenic motor output. Because of concerns regarding the consistency of nerve recordings, activity is most often expressed as a percent change from baseline values. However, absolute values of nerve activity are necessary to assess the impact of neural injury or disease on phrenic motor output. To date, no systematic evaluations of the repeatability/reliability have been made among animals when phrenic recordings are performed by an experienced investigator using standardized methods. We performed a meta-analysis of studies reporting integrated phrenic nerve activity in many rat groups by the same experienced investigator; comparisons were made during baseline and maximal chemoreceptor stimulation in 14 wild-type Harlan and 14 Taconic Sprague Dawley groups, and in 3 pre-symptomatic and 11 end-stage SOD1(G93A) Taconic rat groups (an ALS model). Meta-analysis results indicate: (1) consistent measurements of integrated phrenic activity in each sub-strain of wild-type rats; (2) with bilateral nerve recordings, left-to-right integrated phrenic activity ratios are ∼1.0; and (3) consistently reduced activity in end-stage SOD1(G93A) rats. Thus, with appropriate precautions, integrated phrenic nerve activity enables robust, quantitative comparisons among nerves or experimental groups, including differences caused by neuromuscular disease. Copyright © 2015 Elsevier B.V. All rights reserved.

  1. Imidazole derivatives as angiotensin II AT1 receptor blockers: Benchmarks, drug-like calculations and quantitative structure-activity relationships modeling

    Science.gov (United States)

    Alloui, Mebarka; Belaidi, Salah; Othmani, Hasna; Jaidane, Nejm-Eddine; Hochlaf, Majdi

    2018-03-01

    We performed benchmark studies on the molecular geometry, electron properties and vibrational analysis of imidazole using semi-empirical, density functional theory and post Hartree-Fock methods. These studies validated the use of AM1 for the treatment of larger systems. Then, we treated the structural, physical and chemical relationships for a series of imidazole derivatives acting as angiotensin II AT1 receptor blockers using AM1. QSAR studies were done for these imidazole derivatives using a combination of various physicochemical descriptors. A multiple linear regression procedure was used to design the relationships between molecular descriptor and the activity of imidazole derivatives. Results validate the derived QSAR model.

  2. Computational Study of Estrogen Receptor-Alpha Antagonist with Three-Dimensional Quantitative Structure-Activity Relationship, Support Vector Regression, and Linear Regression Methods

    Directory of Open Access Journals (Sweden)

    Ying-Hsin Chang

    2013-01-01

    Full Text Available Human estrogen receptor (ER isoforms, ERα and ERβ, have long been an important focus in the field of biology. To better understand the structural features associated with the binding of ERα ligands to ERα and modulate their function, several QSAR models, including CoMFA, CoMSIA, SVR, and LR methods, have been employed to predict the inhibitory activity of 68 raloxifene derivatives. In the SVR and LR modeling, 11 descriptors were selected through feature ranking and sequential feature addition/deletion to generate equations to predict the inhibitory activity toward ERα. Among four descriptors that constantly appear in various generated equations, two agree with CoMFA and CoMSIA steric fields and another two can be correlated to a calculated electrostatic potential of ERα.

  3. Quantitative and Qualitative Extensions of Event Structures

    NARCIS (Netherlands)

    Katoen, Joost P.

    1996-01-01

    An important application of formal methods is the specification, design, and analysis of functional aspects of (distributed) systems. Recently the study of quantitative aspects of such systems based on formal methods has come into focus. Several extensions of formal methods where the occurrence of

  4. A QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDY ON A SERIES OF PYRIMIDINES ACTING AS ANTI-HEPATITIS C VIRUS AGENTS

    Directory of Open Access Journals (Sweden)

    Sakshi Gupta

    2013-12-01

    Full Text Available A QSAR and molecular modeling study was performed on a series of pyrimidines acting as hepatitis C virus inhibitors. In this case, anti-HCV potency of the compounds was found to be significantly correlated with the hydrophobic property of the molecule, Kier’s first-order valence molecular connectivity index for a particular substituent, total structure connectivity index of the molecule, and an indicator parameter used for the presence of benzothiazole ring. The validity of the correlation was judged by leave-one-out jackknife procedure and predicting the activity of some test compounds. Using the correlation obtained, some new compounds of high potency have been predicted in the series. A docking study using Molegro Virtual Docker was performed on these predicted compounds to decipher their interactions with the receptor. It was observed that all the predicted compounds had better interaction energy and docking score than the ligand complexed with the protein.

  5. Quantitative structure-cytotoxicity relationship of piperic acid amides.

    Science.gov (United States)

    Shimada, Chiyako; Uesawa, Yoshihiro; Ishihara, Mariko; Kagaya, Hajime; Kanamoto, Taisei; Terakubo, Shigemi; Nakashima, Hideki; Takao, Koichi; Miyashiro, Takaki; Sugita, Yoshiaki; Sakagami, Hiroshi

    2014-09-01

    A total of 12 piperic acid amides, including piperine, were subjected to quantitative structure-activity relationship (QSAR) analysis, based on their cytotoxicity, tumor selectivity and anti-HIV activity, in order to find new biological activities. Cytotoxicity against four human oral squamous cell carcinoma (OSCC) cell lines and three human oral normal cells was determined by the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) method. Tumor selectivity was evaluated by the ratio of the mean 50% cytotoxic concentration (CC50) against normal oral cells to that against OSCC cell lines. Anti-HIV activity was evaluated by the ratio of the CC50 to 50% HIV infection-cytoprotective concentration (EC50). Physicochemical, structural, and quantum-chemical parameters were calculated based on the conformations optimized by LowModeMD method followed by density functional theory method. All compounds showed low-to-moderate tumor selectivity, but no anti-HIV activity. N-Piperoyldopamine ( 8: ) which has a catechol moiety, showed the highest tumor selectivity, possibly due to its unique molecular shape and electrostatic interaction, especially its largest partial equalization of orbital electronegativities and vsurf descriptors. The present study suggests that molecular shape and ability for electrostatic interaction are useful parameters for estimating the tumor selectivity of piperic acid amides. Copyright© 2014 International Institute of Anticancer Research (Dr. John G. Delinassios), All rights reserved.

  6. Quantitative structure-activity relationship analysis and virtual screening studies for identifying HDAC2 inhibitors from known HDAC bioactive chemical libraries.

    Science.gov (United States)

    Pham-The, H; Casañola-Martin, G; Diéguez-Santana, K; Nguyen-Hai, N; Ngoc, N T; Vu-Duc, L; Le-Thi-Thu, H

    2017-03-01

    Histone deacetylases (HDAC) are emerging as promising targets in cancer, neuronal diseases and immune disorders. Computational modelling approaches have been widely applied for the virtual screening and rational design of novel HDAC inhibitors. In this study, different machine learning (ML) techniques were applied for the development of models that accurately discriminate HDAC2 inhibitors form non-inhibitors. The obtained models showed encouraging results, with the global accuracy in the external set ranging from 0.83 to 0.90. Various aspects related to the comparison of modelling techniques, applicability domain and descriptor interpretations were discussed. Finally, consensus predictions of these models were used for screening HDAC2 inhibitors from four chemical libraries whose bioactivities against HDAC1, HDAC3, HDAC6 and HDAC8 have been known. According to the results of virtual screening assays, structures of some hits with pair-isoform-selective activity (between HDAC2 and other HDACs) were revealed. This study illustrates the power of ML-based QSAR approaches for the screening and discovery of potent, isoform-selective HDACIs.

  7. Quantitative structure-activity relationships for chronic toxicity of alkyl-chrysenes and alkyl-benz[a]anthracenes to Japanese medaka embryos (Oryzias latipes).

    Science.gov (United States)

    Lin, Hongkang; Morandi, Garrett D; Brown, R Stephen; Snieckus, Victor; Rantanen, Toni; Jørgensen, Kåre B; Hodson, Peter V

    2015-02-01

    Alkylated polycyclic aromatic hydrocarbons (alkyl-PAHs) are a class of compounds found at significant concentrations in crude oils, and likely the main constituents responsible for the chronic toxicity of oil to fish. Alkyl substituents at different locations on the aromatic rings change the size and shape of PAH molecules, which results in different interactions with tissue receptors and different severities of toxicity. The present study is the first to report the toxicity of several alkylated derivatives of chrysene and benz[a]anthracene to the embryos of Japanese medaka (Oryzias latipes) using the partition controlled delivery (PCD) method of exposure. The PCD method maintained the desired exposure concentrations by equilibrium partitioning of hydrophobic test compounds from polydimethylsiloxane (PDMS) films. Test concentrations declined by only 13% over a period of 17 days. Based on the prevalence of signs of blue sac disease (BSD), as expressed by median effective concentrations (EC50s), benz[a]anthracene (B[a]A) was more toxic than chrysene. Alkylation generally increased toxicity, except at position 2 of B[a]A. Alkyl-PAHs substituted in the middle region had a lower EC50 than those substituted at the distal region. Except for B[a]A and 7-methylbenz[a]anthracene (7-MB), estimated EC50 values were higher than their solubility limits, which resulted in limited toxicity within the range of test concentrations. The regression between log EC50s and logKow values provided a rough estimation of structure-activity relationships for alkyl-PAHs, but Kow alone did not provide a complete explanation of the chronic toxicity of alkyl PAHs. Copyright © 2014 Elsevier B.V. All rights reserved.

  8. Spectroscopic Tools for Quantitative Studies of DNA Structure and Dynamics

    DEFF Research Database (Denmark)

    Preus, Søren

    The main objective of this thesis is to develop quantitative fluorescence-based, spectroscopic tools for probing the 3D structure and dynamics of DNA and RNA. The thesis is founded on six peer-reviewed papers covering mainly the development, characterization and use of fluorescent nucleobase...... analogues. In addition, four software packages is presented for the simulation and quantitative analysis of time-resolved and steady-state UV-Vis absorption and fluorescence experiments....

  9. Quantitative structure-cytotoxicity relationship of phenylpropanoid amides.

    Science.gov (United States)

    Shimada, Chiyako; Uesawa, Yoshihiro; Ishihara, Mariko; Kagaya, Hajime; Kanamoto, Taisei; Terakubo, Shigemi; Nakashima, Hideki; Takao, Koichi; Saito, Takayuki; Sugita, Yoshiaki; Sakagami, Hiroshi

    2014-07-01

    A total of 12 phenylpropanoid amides were subjected to quantitative structure-activity relationship (QSAR) analysis, based on their cytotoxicity, tumor selectivity and anti-HIV activity, in order to investigate on their biological activities. Cytotoxicity against four human oral squamous cell carcinoma (OSCC) cell lines and three human oral normal cells was determined by the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) method. Tumor selectivity was evaluated by the ratio of the mean CC50 (50% cytotoxic concentration) against normal oral cells to that against OSCC cell lines. Anti-HIV activity was evaluated by the ratio of CC50 to EC50 (50% cytoprotective concentration from HIV infection). Physicochemical, structural, and quantum-chemical parameters were calculated based on the conformations optimized by the LowModeMD method followed by density functional theory (DFT) method. Twelve phenylpropanoid amides showed moderate cytotoxicity against both normal and OSCC cell lines. N-Caffeoyl derivatives coupled with vanillylamine and tyramine exhibited relatively higher tumor selectivity. Cytotoxicity against normal cells was correlated with descriptors related to electrostatic interaction such as polar surface area and chemical hardness, whereas cytotoxicity against tumor cells correlated with free energy, surface area and ellipticity. The tumor-selective cytotoxicity correlated with molecular size (surface area) and electrostatic interaction (the maximum electrostatic potential). The molecular size, shape and ability for electrostatic interaction are useful parameters for estimating the tumor selectivity of phenylpropanoid amides. Copyright© 2014 International Institute of Anticancer Research (Dr. John G. Delinassios), All rights reserved.

  10. Quantitative Method of Measuring Metastatic Activity

    Science.gov (United States)

    Morrison, Dennis R. (Inventor)

    1999-01-01

    The metastatic potential of tumors can be evaluated by the quantitative detection of urokinase and DNA. The cell sample selected for examination is analyzed for the presence of high levels of urokinase and abnormal DNA using analytical flow cytometry and digital image analysis. Other factors such as membrane associated uroldnase, increased DNA synthesis rates and certain receptors can be used in the method for detection of potentially invasive tumors.

  11. Inhibition of 2-Amino-1-methyl-6-phenylimidazo [4,5-b]pyridine (PhIP) Formation by Alkoxy Radical Scavenging of Flavonoids and Their Quantitative Structure-Activity Relationship in a Model System.

    Science.gov (United States)

    Yu, Chundi; Shao, Zeping; Liu, Bing; Zhang, Yan; Wang, Shuo

    2016-08-01

    The inhibitory effect of 10 flavonoids on the formation of 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) in a creatinine-phenylalanine model system was investigated through electronic spin resonance and a quantitative structure-activity relationship. Alkoxy radicals were observed during the heating process, providing evidence for a radical pathway in the formation of PhIP. The alkoxy radical scavenging capability of the flavonoids was proportional to their inhibition of PhIP formation (IC50 ). We deduced that flavonoid inhibition of PhIP generation occurs via scavenging of alkoxy radicals during the heating process. Multiple linear regression and partial least squares models were used to elucidate the relationship between PhIP inhibition activity and structure characteristics of the flavonoids. The lipo-hydro partition coefficient and molecular fractional polar surface area of the flavonoids were found to be predictive of the inhibition effect. © 2016 Institute of Food Technologists®

  12. Quantitative genetic activity graphical profiles for use in chemical evaluation

    Energy Technology Data Exchange (ETDEWEB)

    Waters, M.D. [Environmental Protection Agency, Washington, DC (United States); Stack, H.F.; Garrett, N.E.; Jackson, M.A. [Environmental Health Research and Testing, Inc., Research Triangle Park, NC (United States)

    1990-12-31

    A graphic approach, terms a Genetic Activity Profile (GAP), was developed to display a matrix of data on the genetic and related effects of selected chemical agents. The profiles provide a visual overview of the quantitative (doses) and qualitative (test results) data for each chemical. Either the lowest effective dose or highest ineffective dose is recorded for each agent and bioassay. Up to 200 different test systems are represented across the GAP. Bioassay systems are organized according to the phylogeny of the test organisms and the end points of genetic activity. The methodology for producing and evaluating genetic activity profile was developed in collaboration with the International Agency for Research on Cancer (IARC). Data on individual chemicals were compiles by IARC and by the US Environmental Protection Agency (EPA). Data are available on 343 compounds selected from volumes 1-53 of the IARC Monographs and on 115 compounds identified as Superfund Priority Substances. Software to display the GAPs on an IBM-compatible personal computer is available from the authors. Structurally similar compounds frequently display qualitatively and quantitatively similar profiles of genetic activity. Through examination of the patterns of GAPs of pairs and groups of chemicals, it is possible to make more informed decisions regarding the selection of test batteries to be used in evaluation of chemical analogs. GAPs provided useful data for development of weight-of-evidence hazard ranking schemes. Also, some knowledge of the potential genetic activity of complex environmental mixtures may be gained from an assessment of the genetic activity profiles of component chemicals. The fundamental techniques and computer programs devised for the GAP database may be used to develop similar databases in other disciplines. 36 refs., 2 figs.

  13. The Three Dimensional Quantitative Structure Activity Relationships (3D-QSAR and Docking Studies of Curcumin Derivatives as Androgen Receptor Antagonists

    Directory of Open Access Journals (Sweden)

    Jing Yang

    2012-05-01

    Full Text Available Androgen receptor antagonists have been proved to be effective anti-prostate cancer agents. 3D-QSAR and Molecular docking methods were performed on curcumin derivatives as androgen receptor antagonists. The bioactive conformation was explored by docking the potent compound 29 into the binding site of AR. The constructed Comparative Molecular Field Analysis (CoMFA and Comparative Similarity Indices Analysis (CoMSIA models produced statistically significant results with the cross-validated correlation coefficients q2 of 0.658 and 0.567, non-cross-validated correlation coefficients r2 of 0.988 and 0.978, and predicted correction coefficients r2pred of 0.715 and 0.793, respectively. These results ensure the CoMFA and CoMSIA models as a tool to guide the design of novel potent AR antagonists. A set of 30 new analogs were proposed by utilizing the results revealed in the present study, and were predicted with potential activities in the developed models.

  14. Quantitative vs. qualitative approaches to the electronic structure of solids

    International Nuclear Information System (INIS)

    Oliva, J.M.; Llunell, Miquel; Alemany, Pere; Canadell, Enric

    2003-01-01

    The usefulness of qualitative and quantitative theoretical approaches in solid state chemistry is discussed by considering three different types of problems: (a) the distribution of boron and carbon atoms in MB 2 C 2 (M=Ca, La, etc.) phases, (b) the band structure and Fermi surface of low-dimensional transition metal oxides and bronzes, and (c) the correlation between the crystal and electronic structure of the ternary nitride Ca 2 AuN

  15. Toward the prediction of class I and II mouse major histocompatibility complex-peptide-binding affinity: in silico bioinformatic step-by-step guide using quantitative structure-activity relationships.

    Science.gov (United States)

    Hattotuwagama, Channa K; Doytchinova, Irini A; Flower, Darren R

    2007-01-01

    Quantitative structure-activity relationship (QSAR) analysis is a cornerstone of modern informatics. Predictive computational models of peptide-major histocompatibility complex (MHC)-binding affinity based on QSAR technology have now become important components of modern computational immunovaccinology. Historically, such approaches have been built around semiqualitative, classification methods, but these are now giving way to quantitative regression methods. We review three methods--a 2D-QSAR additive-partial least squares (PLS) and a 3D-QSAR comparative molecular similarity index analysis (CoMSIA) method--which can identify the sequence dependence of peptide-binding specificity for various class I MHC alleles from the reported binding affinities (IC50) of peptide sets. The third method is an iterative self-consistent (ISC) PLS-based additive method, which is a recently developed extension to the additive method for the affinity prediction of class II peptides. The QSAR methods presented here have established themselves as immunoinformatic techniques complementary to existing methodology, useful in the quantitative prediction of binding affinity: current methods for the in silico identification of T-cell epitopes (which form the basis of many vaccines, diagnostics, and reagents) rely on the accurate computational prediction of peptide-MHC affinity. We have reviewed various human and mouse class I and class II allele models. Studied alleles comprise HLA-A*0101, HLA-A*0201, HLA-A*0202, HLA-A*0203, HLA-A*0206, HLA-A*0301, HLA-A*1101, HLA-A*3101, HLA-A*6801, HLA-A*6802, HLA-B*3501, H2-K(k), H2-K(b), H2-D(b) HLA-DRB1*0101, HLA-DRB1*0401, HLA-DRB1*0701, I-A(b), I-A(d), I-A(k), I-A(S), I-E(d), and I-E(k). In this chapter we show a step-by-step guide into predicting the reliability and the resulting models to represent an advance on existing methods. The peptides used in this study are available from the AntiJen database (http://www.jenner.ac.uk/AntiJen). The PLS method

  16. Quantitative x-ray structure determination of superlattices and interfaces

    International Nuclear Information System (INIS)

    Schuller, I.K.; Fullerton, E.E.

    1990-01-01

    This paper presents a general procedure for quantitative structural refinement of superlattice structures. To analyze a wide range of superlattices, the authors have derived a general kinematical diffraction formula that includes random, continuous and discrete fluctuations from the average structure. By implementing a non-linear fitting algorithm to fit the entire x-ray diffraction profile, refined parameters that describe the average superlattice structure, and deviations from this average are obtained. The structural refinement procedure is applied to a crystalline/crystalline Mo/Ni superlattices and crystalline/amorphous Pb/Ge superlattices. Roughness introduced artificially during growth in Mo/Ni superlattices is shown to be accurately reproduced by the refinement

  17. Antifungal agents. 10. New derivatives of 1-[(aryl)[4-aryl-1H-pyrrol-3-yl]methyl]-1H-imidazole, synthesis, anti-candida activity, and quantitative structure-analysis relationship studies.

    Science.gov (United States)

    Tafi, Andrea; Costi, Roberta; Botta, Maurizio; Di Santo, Roberto; Corelli, Federico; Massa, Silvio; Ciacci, Andrea; Manetti, Fabrizio; Artico, Marino

    2002-06-20

    The synthesis, anti-Candida activity, and quantitative structure-activity relationship (QSAR) studies of a series of 2,4-dichlorobenzylimidazole derivatives having a phenylpyrrole moiety (related to the antibiotic pyrrolnitrin) in the alpha-position are reported. A number of substituents on the phenyl ring, ranging from hydrophobic (tert-butyl, phenyl, or 1-pyrrolyl moiety) to basic (NH(2)), polar (CF(3), CN, SCH(3), NO(2)), or hydrogen bond donors and acceptor (OH) groups, were chosen to better understand the interaction of these compounds with cytochrome P450 14-alpha-lanosterol demethylase (P450(14DM)). Finally, the triazole counterpart of one of the imidazole compounds was synthesized and tested to investigate influence of the heterocyclic ring on biological activity. The in vitro antifungal activities of the newly synthesized azoles 10p-v,x-c' were tested against Candida albicans and Candida spp. at pH 7.2 and pH 5.6. A CoMFA model, previously derived for a series of antifungal agents belonging to chemically diverse families related to bifonazole, was applied to the new products. Because the results produced by this approach were not encouraging, Catalyst software was chosen to perform a new 3D-QSAR study. Catalyst was preferred this time because of the possibility of considering each compound as a collection of energetically reasonable conformations and of considering alternative stereoisomers. The pharmacophore model developed by Catalyst, named HYPO1, showed good performances in predicting the biological activity data, although it did not exhibit an unequivocal preference for one enantiomeric series of inhibitors relative to the other. One aromatic nitrogen with a lone pair in the ring plane (mapped by all of the considered compounds) and three aromatic ring features were recognized to have pharmacophoric relevance, whereas neither hydrogen bond acceptor nor hydrophobic features were found. These findings confirmed that the key interaction of azole

  18. Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds

    International Nuclear Information System (INIS)

    Helguera, Aliuska Morales; Cordeiro, M. Natalia D.S.; Perez, Miguel Angel Cabrera; Combes, Robert D.; Gonzalez, Maykel Perez

    2008-01-01

    In this work, Quantitative Structure-Activity Relationship (QSAR) modelling was used as a tool for predicting the carcinogenic potency of a set of 39 nitroso-compounds, which have been bioassayed in male rats by using the oral route of administration. The optimum QSAR model provided evidence of good fit and performance of predicitivity from training set. It was able to account for about 84% of the variance in the experimental activity and exhibited high values of the determination coefficients of cross validations, leave one out and bootstrapping (q 2 LOO = 78.53 and q 2 Boot = 74.97). Such a model was based on spectral moments weighted with Gasteiger-Marsilli atomic charges, polarizability and hydrophobicity, as well as with Abraham indexes, specifically the summation solute hydrogen bond basicity and the combined dipolarity/polarizability. This is the first study to have explored the possibility of combining Abraham solute descriptors with spectral moments. A reasonable interpretation of these molecular descriptors from a toxicological point of view was achieved by means of taking into account bond contributions. The set of relationships so derived revealed the importance of the length of the alkyl chains for determining carcinogenic potential of the chemicals analysed, and were able to explain the difference between mono-substituted and di-substituted nitrosoureas as well as to discriminate between isomeric structures with hydroxyl-alkyl and alkyl substituents in different positions. Moreover, they allowed the recognition of structural alerts in classical structures of two potent nitrosamines, consistent with their biotransformation. These results indicate that this new approach has the potential for improving carcinogenicity predictions based on the identification of structural alerts

  19. Typological Structure of German Phraseology Outside Germany. Quantitative Parameters

    Directory of Open Access Journals (Sweden)

    О. Ya. Ostapovych

    2016-12-01

    Full Text Available The article deals with the modern theoretical concept in study of the variation of German phraseology abroad Germany. It is based on the synthesis of the theory of equal-righted pluricentrism with the new achievements of the cognitive linguistics. As a result the national state linguistic variant is considered as different from the regional, normatively non-codified and dialectal variation, a kind of cluster variant idiomatic thesaurus. The hypothesis of the structural isomorphy of the variant phraseology compared to the common German one has been empirically verified and vice versa - the hypothesis of the quantitative predominance in the Austrian phraseology of the structural model Adj+Sub under the Slavic linguistic influence has also been falsified.

  20. Tannin structural elucidation and quantitative ³¹P NMR analysis. 1. Model compounds.

    Science.gov (United States)

    Melone, Federica; Saladino, Raffaele; Lange, Heiko; Crestini, Claudia

    2013-10-02

    Tannins and flavonoids are secondary metabolites of plants that display a wide array of biological activities. This peculiarity is related to the inhibition of extracellular enzymes that occurs through the complexation of peptides by tannins. Not only the nature of these interactions, but more fundamentally also the structure of these heterogeneous polyphenolic molecules are not completely clear. This first paper describes the development of a new analytical method for the structural characterization of tannins on the basis of tannin model compounds employing an in situ labeling of all labile H groups (aliphatic OH, phenolic OH, and carboxylic acids) with a phosphorus reagent. The ³¹P NMR analysis of ³¹P-labeled samples allowed the unprecedented quantitative and qualitative structural characterization of hydrolyzable tannins, proanthocyanidins, and catechin tannin model compounds, forming the foundations for the quantitative structural elucidation of a variety of actual tannin samples described in part 2 of this series.

  1. Design of cinnamaldehyde amino acid Schiff base compounds based on the quantitative structure–activity relationship

    Science.gov (United States)

    Hui Wang; Mingyue Jiang; Shujun Li; Chung-Yun Hse; Chunde Jin; Fangli Sun; Zhuo Li

    2017-01-01

    Cinnamaldehyde amino acid Schiff base (CAAS) is a new class of safe, bioactive compounds which could be developed as potential antifungal agents for fungal infections. To design new cinnamaldehyde amino acid Schiff base compounds with high bioactivity, the quantitative structure–activity relationships (QSARs) for CAAS compounds against Aspergillus niger (A. niger) and...

  2. Quantitative X-ray determination of CFRP micro structures

    International Nuclear Information System (INIS)

    Hentschel, Manfred P.; Mueller, Bernd R.; Lange, Axel; Wald, Oliver

    2008-01-01

    Beyond imaging the mass distribution of materials by X-ray absorption techniques recent synchrotron and laboratory X-ray refraction techniques provide interface contrast imaging of micro structures. This is of specific relevance to carbon fibre composites (CFRP) which constitute advanced aerospace components. Apart from merely finding isolated flaws like cracks or pores within the natural high interface density only the quantitative measurement of the differences after defined mechanical treatment provides a reliable understanding of the related macroscopic properties. The contribution of the fibre matrix interface of CFRP laminates to the mechanical properties is investigated by relating the mechanical damage to the additional fibre debonding after impact and fatigue. Composites of industrially sized carbon fibres for aerospace applications and of unsized fibres are compared. (orig.)

  3. Photographers’ Nomenclature Units: A Structural and Quantitative Analysis

    Directory of Open Access Journals (Sweden)

    Margarita A. Mihailova

    2017-11-01

    Full Text Available Addressing the needs of cross and intercultural communication as well as the methodology of contrastive research, the paper presents the results of the complex analysis conducted to describe semantic and pragmatic parameters of nomenclature units denoting photography equipment in the modern Russian informal discourse of professional photographers. The research is exemplified by 34 original nomenclature units and their 34 Russian equivalents used in 6871 comments posted at “Клуб.Foto.ru” web-site in 2015. The structural and quantitative analyses of photographers’ nomenclature demonstrate the users’ morphological and graphic preferences and indirectly reflect their social and professional values. The corpus-based approach developed by Kast-Aigner (2009: 141 was applied in the study with the aim to identify the nomenclature units denoting photography equipment, validate and elaborate the data of the existing corpus. The research also throws light on the problems of professional language development and derivational processes. The perspective of the study lies in the research of the broader context of professional nomenclature.

  4. Quantitative structure-property relationship (correlation analysis) of phosphonic acid-based chelates in design of MRI contrast agent.

    Science.gov (United States)

    Tiwari, Anjani K; Ojha, Himanshu; Kaul, Ankur; Dutta, Anupama; Srivastava, Pooja; Shukla, Gauri; Srivastava, Rakesh; Mishra, Anil K

    2009-07-01

    Nuclear magnetic resonance imaging is a very useful tool in modern medical diagnostics, especially when gadolinium (III)-based contrast agents are administered to the patient with the aim of increasing the image contrast between normal and diseased tissues. With the use of soft modelling techniques such as quantitative structure-activity relationship/quantitative structure-property relationship after a suitable description of their molecular structure, we have studied a series of phosphonic acid for designing new MRI contrast agent. Quantitative structure-property relationship studies with multiple linear regression analysis were applied to find correlation between different calculated molecular descriptors of the phosphonic acid-based chelating agent and their stability constants. The final quantitative structure-property relationship mathematical models were found as--quantitative structure-property relationship Model for phosphonic acid series (Model 1)--log K(ML) = {5.00243(+/-0.7102)}- MR {0.0263(+/-0.540)}n = 12 l r l = 0.942 s = 0.183 F = 99.165 quantitative structure-property relationship Model for phosphonic acid series (Model 2)--log K(ML) = {5.06280(+/-0.3418)}- MR {0.0252(+/- .198)}n = 12 l r l = 0.956 s = 0.186 F = 99.256.

  5. Quantitative and Dynamic Imaging of ATM Kinase Activity.

    Science.gov (United States)

    Nyati, Shyam; Young, Grant; Ross, Brian Dale; Rehemtulla, Alnawaz

    2017-01-01

    Ataxia telangiectasia mutated (ATM) is a serine/threonine kinase critical to the cellular DNA-damage response, including DNA double-strand breaks (DSBs). ATM activation results in the initiation of a complex cascade of events facilitating DNA damage repair, cell cycle checkpoint control, and survival. Traditionally, protein kinases have been analyzed in vitro using biochemical methods (kinase assays using purified proteins or immunological assays) requiring a large number of cells and cell lysis. Genetically encoded biosensors based on optical molecular imaging such as fluorescence or bioluminescence have been developed to enable interrogation of kinase activities in live cells with a high signal to background. We have genetically engineered a hybrid protein whose bioluminescent activity is dependent on the ATM-mediated phosphorylation of a substrate. The engineered protein consists of the split luciferase-based protein complementation pair with a CHK2 (a substrate for ATM kinase activity) target sequence and a phospho-serine/threonine-binding domain, FHA2, derived from yeast Rad53. Phosphorylation of the serine residue within the target sequence by ATM would lead to its interaction with the phospho-serine-binding domain, thereby preventing complementation of the split luciferase pair and loss of reporter activity. Bioluminescence imaging of reporter expressing cells in cultured plates or as mouse xenografts provides a quantitative surrogate for ATM kinase activity and therefore the cellular DNA damage response in a noninvasive, dynamic fashion.

  6. Activated sludge characterization through microscopy: A review on quantitative image analysis and chemometric techniques

    Energy Technology Data Exchange (ETDEWEB)

    Mesquita, Daniela P. [IBB-Institute for Biotechnology and Bioengineering, Centre of Biological Engineering, Universidade do Minho, Campus de Gualtar, 4710-057 Braga (Portugal); Amaral, A. Luís [IBB-Institute for Biotechnology and Bioengineering, Centre of Biological Engineering, Universidade do Minho, Campus de Gualtar, 4710-057 Braga (Portugal); Instituto Politécnico de Coimbra, ISEC, DEQB, Rua Pedro Nunes, Quinta da Nora, 3030-199 Coimbra (Portugal); Ferreira, Eugénio C., E-mail: ecferreira@deb.uminho.pt [IBB-Institute for Biotechnology and Bioengineering, Centre of Biological Engineering, Universidade do Minho, Campus de Gualtar, 4710-057 Braga (Portugal)

    2013-11-13

    Graphical abstract: -- Highlights: •Quantitative image analysis shows potential to monitor activated sludge systems. •Staining techniques increase the potential for detection of operational problems. •Chemometrics combined with quantitative image analysis is valuable for process monitoring. -- Abstract: In wastewater treatment processes, and particularly in activated sludge systems, efficiency is quite dependent on the operating conditions, and a number of problems may arise due to sludge structure and proliferation of specific microorganisms. In fact, bacterial communities and protozoa identification by microscopy inspection is already routinely employed in a considerable number of cases. Furthermore, quantitative image analysis techniques have been increasingly used throughout the years for the assessment of aggregates and filamentous bacteria properties. These procedures are able to provide an ever growing amount of data for wastewater treatment processes in which chemometric techniques can be a valuable tool. However, the determination of microbial communities’ properties remains a current challenge in spite of the great diversity of microscopy techniques applied. In this review, activated sludge characterization is discussed highlighting the aggregates structure and filamentous bacteria determination by image analysis on bright-field, phase-contrast, and fluorescence microscopy. An in-depth analysis is performed to summarize the many new findings that have been obtained, and future developments for these biological processes are further discussed.

  7. Paracrystalline structure of activated carbons

    Science.gov (United States)

    Szczygielska, A.; Burian, A.; Dore, J. C.

    2001-06-01

    Structural studies by means of neutron diffraction of activated carbons, prepared from a polymer of phenol formaldehyde resin by carbonization and activation processes, with variable porosity, are presented. The neutron scattering data were recorded over the range of the scattering vector Q from 2.5 to 500 nm-1. The structure of activated carbons has been described in terms of disordered graphite-like layers with very weak interlayer correlations. The model has been generated by computer simulations and its validity has been tested by comparison of the experimental and calculated intensity functions. Modelling studies have shown that the model containing 3-4 layers each about 2 nm in diameter accounts for the experimental data and that graphite layers are randomly translated and rotated, according to the turbostratic structure. Near-neighbour carbon-carbon distances of about 0.139 nm and 0.154 nm have been determined. The Debye-Waller factor exp (-Q2σ2/2) with σ = σ0(r)1/2 suggests a paracrystalline structure within a single layer. The value of the interlayer spacing of 0.36 nm has been found from paracrystalline simulations of the layer arrangement in the c-axis direction. The high quality of the experimental data has enabled determination of the coordination numbers, the interatomic distances and their standard deviations using a curve-fitting procedure over the Q-range from 250 nm to 500 nm, providing structural information about short- and intermediate-range ordering.

  8. Mode structure of active resonators

    NARCIS (Netherlands)

    Ernst, G.J.; Witteman, W.J.

    1973-01-01

    An analysis is made of the mode structure of lasers when the interaction with the active medium is taken into account. We consider the combined effect of gain and refractive-index variations for arbitrary mirror configurations. Using a dimensionless round-trip matrix for a medium with a quadratic

  9. Free and Open Source Chemistry Software in Research of Quantitative Structure-Toxicity Relationship of Pesticides

    Directory of Open Access Journals (Sweden)

    Rastija Vesna

    2017-01-01

    Full Text Available Pesticides are toxic chemicals aimed for the destroying pest on crops. Numerous data evidence about toxicity of pesticides on aquatic organisms. Since pesticides with similar properties tend to have similar biological activities, toxicity may be predicted from structure. Their structure feature and properties are encoded my means of molecular descriptors. Molecular descriptors can capture quite simple two-dimensional (2D chemical structures to highly complex three-dimensional (3D chemical structures. Quantitative structure-toxicity relationship (QSTR method uses linear regression analyses for correlation toxicity of chemical with their structural feature using molecular descriptors. Molecular descriptors were calculated using open source software PaDEL and in-house built PyMOL plugin (PyDescriptor. PyDescriptor is a new script implemented with the commonly used visualization software PyMOL for calculation of a large and diverse set of easily interpretable molecular descriptors encoding pharmacophoric patterns and atomic fragments. PyDescriptor has several advantages like free and open source, can work on all major platforms (Windows, Linux, MacOS. QSTR method allows prediction of toxicity of pesticides without experimental assay. In the present work, QSTR analysis for toxicity of a dataset of mixtures of 5 classes of pesticides comprising has been performed.

  10. Quantitative modeling of the ionospheric response to geomagnetic activity

    Directory of Open Access Journals (Sweden)

    T. J. Fuller-Rowell

    Full Text Available A physical model of the coupled thermosphere and ionosphere has been used to determine the accuracy of model predictions of the ionospheric response to geomagnetic activity, and assess our understanding of the physical processes. The physical model is driven by empirical descriptions of the high-latitude electric field and auroral precipitation, as measures of the strength of the magnetospheric sources of energy and momentum to the upper atmosphere. Both sources are keyed to the time-dependent TIROS/NOAA auroral power index. The output of the model is the departure of the ionospheric F region from the normal climatological mean. A 50-day interval towards the end of 1997 has been simulated with the model for two cases. The first simulation uses only the electric fields and auroral forcing from the empirical models, and the second has an additional source of random electric field variability. In both cases, output from the physical model is compared with F-region data from ionosonde stations. Quantitative model/data comparisons have been performed to move beyond the conventional "visual" scientific assessment, in order to determine the value of the predictions for operational use. For this study, the ionosphere at two ionosonde stations has been studied in depth, one each from the northern and southern mid-latitudes. The model clearly captures the seasonal dependence in the ionospheric response to geomagnetic activity at mid-latitude, reproducing the tendency for decreased ion density in the summer hemisphere and increased densities in winter. In contrast to the "visual" success of the model, the detailed quantitative comparisons, which are necessary for space weather applications, are less impressive. The accuracy, or value, of the model has been quantified by evaluating the daily standard deviation, the root-mean-square error, and the correlation coefficient between the data and model predictions. The modeled quiet-time variability, or standard

  11. Quantitative modeling of the ionospheric response to geomagnetic activity

    Directory of Open Access Journals (Sweden)

    T. J. Fuller-Rowell

    2000-07-01

    Full Text Available A physical model of the coupled thermosphere and ionosphere has been used to determine the accuracy of model predictions of the ionospheric response to geomagnetic activity, and assess our understanding of the physical processes. The physical model is driven by empirical descriptions of the high-latitude electric field and auroral precipitation, as measures of the strength of the magnetospheric sources of energy and momentum to the upper atmosphere. Both sources are keyed to the time-dependent TIROS/NOAA auroral power index. The output of the model is the departure of the ionospheric F region from the normal climatological mean. A 50-day interval towards the end of 1997 has been simulated with the model for two cases. The first simulation uses only the electric fields and auroral forcing from the empirical models, and the second has an additional source of random electric field variability. In both cases, output from the physical model is compared with F-region data from ionosonde stations. Quantitative model/data comparisons have been performed to move beyond the conventional "visual" scientific assessment, in order to determine the value of the predictions for operational use. For this study, the ionosphere at two ionosonde stations has been studied in depth, one each from the northern and southern mid-latitudes. The model clearly captures the seasonal dependence in the ionospheric response to geomagnetic activity at mid-latitude, reproducing the tendency for decreased ion density in the summer hemisphere and increased densities in winter. In contrast to the "visual" success of the model, the detailed quantitative comparisons, which are necessary for space weather applications, are less impressive. The accuracy, or value, of the model has been quantified by evaluating the daily standard deviation, the root-mean-square error, and the correlation coefficient between the data and model predictions. The modeled quiet-time variability, or standard

  12. Quantitative DMS mapping for automated RNA secondary structure inference

    OpenAIRE

    Cordero, Pablo; Kladwang, Wipapat; VanLang, Christopher C.; Das, Rhiju

    2012-01-01

    For decades, dimethyl sulfate (DMS) mapping has informed manual modeling of RNA structure in vitro and in vivo. Here, we incorporate DMS data into automated secondary structure inference using a pseudo-energy framework developed for 2'-OH acylation (SHAPE) mapping. On six non-coding RNAs with crystallographic models, DMS- guided modeling achieves overall false negative and false discovery rates of 9.5% and 11.6%, comparable or better than SHAPE-guided modeling; and non-parametric bootstrappin...

  13. Distributing Correlation Coefficients of Linear Structure-Activity/Property Models

    Directory of Open Access Journals (Sweden)

    Sorana D. BOLBOACA

    2011-12-01

    Full Text Available Quantitative structure-activity/property relationships are mathematical relationships linking chemical structure and activity/property in a quantitative manner. These in silico approaches are frequently used to reduce animal testing and risk-assessment, as well as to increase time- and cost-effectiveness in characterization and identification of active compounds. The aim of our study was to investigate the pattern of correlation coefficients distribution associated to simple linear relationships linking the compounds structure with their activities. A set of the most common ordnance compounds found at naval facilities with a limited data set with a range of toxicities on aquatic ecosystem and a set of seven properties was studied. Statistically significant models were selected and investigated. The probability density function of the correlation coefficients was investigated using a series of possible continuous distribution laws. Almost 48% of the correlation coefficients proved fit Beta distribution, 40% fit Generalized Pareto distribution, and 12% fit Pert distribution.

  14. Quantitative Diagnostics of Multilayered Composite Structures with Ultrasonic Guided Waves

    Science.gov (United States)

    2014-09-01

    sensors. These IDT sensors were fabricated from thin wafer of piezoelectric lead zirconate titanate ( PZT ) substrates by using a pulse laser micro...pavement structures," J. Acoust. Soc. Am., vol. 116, no. 5, pp. 2902-2913, 2004. [9] E. Kostson and P. Fromme, " Fatigue crack growth monitoring in multi

  15. A method for quantitative measurement of lumbar intervertebral disc structures

    DEFF Research Database (Denmark)

    Tunset, Andreas; Kjær, Per; Samir Chreiteh, Shadi

    2013-01-01

    There is a shortage of agreement studies relevant for measuring changes over time in lumbar intervertebral disc structures. The objectives of this study were: 1) to develop a method for measurement of intervertebral disc height, anterior and posterior disc material and dural sac diameter using MR...

  16. Quantitation of structural distortion with gradient-echo imaging techniques

    International Nuclear Information System (INIS)

    Tien, R.D.; Schwaighofer, B.W.; Hesselink, J.R.; Chu, P.K.

    1990-01-01

    This paper determines the structural distortion and measurement error associated with fast MR imaging of the spinal neural foramina. Dry skeletal specimens and a thin cadaveric sagittal section through the neural foramina were placed in a water bath. MR images were obtained with a 1.5-T unit in different planes and with various pulse sequences. The size and shape of each neural foramen were carefully measured on the images and on the skeletal specimens. Gradient-echo (GRE) techniques (gradient recalled acquisition in a steady state, MPGR, three-dimensional volume acquisition) resulted in structural distortion in up to 10% on the fresh skeleton and 30% of the dry skeleton specimens when a small TE was used (the foramina appear narrower on the images)

  17. Quantitative characterization of semiconductor structures with a scanning microwave microscope.

    Science.gov (United States)

    Korolyov, S A; Reznik, A N

    2018-02-01

    In this work, our earlier method for measuring resistance R sh of semiconductor films with a near-field scanning microwave microscope [A. N. Reznik and S. A. Korolyov, J. Appl. Phys. 119, 094504 (2016)] is studied in a 0.1 kΩ/sq microscope model in the form of a monopole or dipole antenna interacting with an arbitrary layered structure. The model fitting parameters are determined from the data yielded by calibration measurements on a system of etalon samples. The performance of the method was analyzed experimentally, using strip-probe and coaxial-probe microscopes in the frequency range of 1-3 GHz. For test structures, we used doped GaN films on the Al 2 O 3 substrate and also transistor structures based on the AlGaN/GaN heterojunction and AlGaAs/GaAs/InGaAs/GaAs/AlGaAs quantum well with a conducting channel. The obtained microwave microscope data were compared with the results of measurements by the van der Pauw method. At the first stage of the experiment, the calibration etalons were bulk homogeneous samples with different permittivity/conductivity values. In this case, satisfactory agreement between the microscope and the van der Pauw data was obtained with a strip probe on all tested samples in the entire range of R sh . With a coaxial probe, such accordance was observed only in high-ohmic samples with R sh > 1 kΩ/sq. The use of GaN film structures as a calibration system helped to increase the accuracy of the coaxial-probe-aided measurement of R sh to a level of ∼10%.

  18. QUANTITATIVE ANALYSIS OF BANDED STRUCTURES IN DUAL-PHASE STEELS

    Directory of Open Access Journals (Sweden)

    Benoit Krebs

    2011-05-01

    Full Text Available Dual-Phase (DP steels are composed of martensite islands dispersed in a ductile ferrite matrix, which provides a good balance between strength and ductility. Current processing conditions (continuous casting followed by hot and cold rolling generate 'banded structures' i.e., irregular, parallel and alternating bands of ferrite and martensite, which are detrimental to mechanical properties and especially for in-use properties. We present an original and simple method to quantify the intensity and wavelength of these bands. This method, based on the analysis of covariance function of binary images, is firstly tested on model images. It is compared with ASTM E-1268 standard and appears to be more robust. Then it is applied on real DP steel microstructures and proves to be sufficiently sensitive to discriminate samples resulting from different thermo-mechanical routes.

  19. Quantitative structural analysis of lignin by diffuse reflectance fourier transform infrared spectrometry

    International Nuclear Information System (INIS)

    Schultz, T.P.; Glasser, W.G.

    1986-01-01

    Empirical quantitative relationships were established between infrared (IR) spectral information and several structural features in lignins as determined by conventional methods. The structural composition of average phenylpropane (C g ) units which significantly correlated (0.01 level) with IR peak intensities included methoxy content, aromatic hydrogen content, phenolic hydroxy content, guaiacyl/syringyl ratio, and ''hydrolysis'' and ''condensation'' ratios

  20. Quantitative identification and analysis of sub-seismic extensional structure system: technique schemes and processes

    International Nuclear Information System (INIS)

    Chenghua, Ou; Chen, Wei; Ma, Zhonggao

    2015-01-01

    Quantitative characterization of complex sub-seismic extensional structure system that essentially controls petroleum exploitation is difficult to implement in seismic profile interpretation. This research, based on a case study in block M of Myanmar, established a set of quantitative treatment schemes and technique processes for the identification of sub-seismic low-displacement (SSLD) extensional faults or fractures upon structural deformation restoration and geometric inversion. Firstly, the master-subsidiary inheritance relations and configuration of the seismic-scale extensional fault systems are determined by analyzing the structural pattern. Besides, three-dimensional (3D) pattern and characteristics of the seismic-scale extensional structure have been illustrated by a 3D structure model built upon seismic sections. Moreover, according to the dilatancy obtained from structural restoration on the basis of inclined shear method, as well as the fracture-flow index, potential SSLD extensional faults or fractures have been quantitatively identified. Application of the technique processes to the sub-seismic low-displacement extensional structures in block M in Myanmar is instructive to quantitatively interpret those SSLD extensional structure systems in practice. (paper)

  1. Investigations on abundance and activity of microbial sponge symbionts using quantitative real - time PCR

    DEFF Research Database (Denmark)

    Kumala, Lars; Hentschel, Ute; Bayer, Kristina

    Marine sponges are hosts to dense and diverse microbial consortia that are likely to play a key role in the metabolic processes of the host sponge due to their enormous abundance. Common symbioses between nitrogen transforming microorganisms and sponges indicate complex nitrogen cycling within...... the host. Of particular interest is determining the community structure and function of microbial symbionts in order to gain deeper insight into host-symbiont interactions. We investigated the abundance and activity of microbial symbionts in two Mediterranean sponge species using quantitative real-time PCR....... An absolute quantification of functional genes and transcripts in archaeal and bacterial symbionts was conducted to determine their involvement in nitrification and denitrification, comparing the low microbial abundance (LMA) sponge Dysidea avara with the high microbial abundance (HMA) representative Aplysina...

  2. Diurnal variation in glycogen phosphorylase activity in rat liver. A quantitative histochemical study

    NARCIS (Netherlands)

    Frederiks, W. M.; Marx, F.; Bosch, K. S.

    1987-01-01

    The diurnal variations of the glycogen content and of glycogen phosphorylase activity in periportal and pericentral areas of rat liver parenchyma have been analyzed in periodic acid Schiff (PAS)-stained cryostat sections using quantitative microdensitometry. Glycogen content and phosphorylase

  3. Toward 3D structural information from quantitative electron exit wave analysis

    International Nuclear Information System (INIS)

    Borisenko, Konstantin B; Moldovan, Grigore; Kirkland, Angus I; Wang, Amy; Van Dyck, Dirk; Chen, Fu-Rong

    2012-01-01

    Simulations show that using a new direct imaging detector and accurate exit wave restoration algorithms allows nearly quantitative restoration of electron exit wave phase, which can be regarded as only qualitative for conventional indirect imaging cameras. This opens up a possibility of extracting accurate information on 3D atomic structure of the sample even from a single projection.

  4. Multivariate quantitative structure-pharmacokinetic relationships (QSPKR) analysis of adenosine A(1) receptor agonists in rat

    NARCIS (Netherlands)

    Van der Graaf, PH; Nilsson, J; Van Schaick, EA; Danhof, M

    The aim of this study was to investigate the feasibility of a quantitative structure-pharmacokinetic relationships (QSPKR) method based on contemporary three-dimensional (3D) molecular characterization and multivariate statistical analysis. For this purpose, the programs SYBYL/CoMFA, GRID, and

  5. Structural and quantitative aspects of radical formation after heavy ion bombardment

    Energy Technology Data Exchange (ETDEWEB)

    Dusemund, B; Hoffmann, A K; Weiland, B; Huettermann, J [Klinikum Homburg (Germany). Fachrichtung Biophysik

    1997-09-01

    In this report the authors present a summary of their recent attempts aiming at clarifying some basic structural and quantitative aspects of free radical formation in DNA constituents and in DNA as well as of product analysis from nucleotide model compounds. (orig./MG)

  6. Applying quantitative structure–activity relationship approaches to nanotoxicology: Current status and future potential

    International Nuclear Information System (INIS)

    Winkler, David A.; Mombelli, Enrico; Pietroiusti, Antonio; Tran, Lang; Worth, Andrew; Fadeel, Bengt; McCall, Maxine J.

    2013-01-01

    The potential (eco)toxicological hazard posed by engineered nanoparticles is a major scientific and societal concern since several industrial sectors (e.g. electronics, biomedicine, and cosmetics) are exploiting the innovative properties of nanostructures resulting in their large-scale production. Many consumer products contain nanomaterials and, given their complex life-cycle, it is essential to anticipate their (eco)toxicological properties in a fast and inexpensive way in order to mitigate adverse effects on human health and the environment. In this context, the application of the structure–toxicity paradigm to nanomaterials represents a promising approach. Indeed, according to this paradigm, it is possible to predict toxicological effects induced by chemicals on the basis of their structural similarity with chemicals for which toxicological endpoints have been previously measured. These structure–toxicity relationships can be quantitative or qualitative in nature and they can predict toxicological effects directly from the physicochemical properties of the entities (e.g. nanoparticles) of interest. Therefore, this approach can aid in prioritizing resources in toxicological investigations while reducing the ethical and monetary costs that are related to animal testing. The purpose of this review is to provide a summary of recent key advances in the field of QSAR modelling of nanomaterial toxicity, to identify the major gaps in research required to accelerate the use of quantitative structure–activity relationship (QSAR) methods, and to provide a roadmap for future research needed to achieve QSAR models useful for regulatory purposes

  7. Structured Observation of School Administrator Work Activities: Methodological Limitations and Recommendations for Research, Part II.

    Science.gov (United States)

    Pitner, Nancy J.; Russell, James S.

    1986-01-01

    This paper critically reviews administrator work activity studies which follow the research of Henry Mintzberg. It discusses directions for future research using qualitative and quantitative methods and discourages research that relies solely on Mintzberg's structure. (Author/JAZ)

  8. Limitations for qualitative and quantitative neutron activation analysis using reactor neutrons

    International Nuclear Information System (INIS)

    El-Abbady, W.H.; El-Tanahy, Z.H.; El-Hagg, A.A.; Hassan, A.M.

    1999-01-01

    In this work, the most important limitations for qualitative and quantitative analysis using reactor neutrons for activation are reviewed. Each limitation is discussed using different examples of activated samples. Photopeak estimation, nuclear reactions interference and neutron flux measurements are taken into consideration. Solutions for high accuracy evaluation in neutron activation analysis applications are given. (author)

  9. Quantitative critical thinking: Student activities using Bayesian updating

    Science.gov (United States)

    Warren, Aaron R.

    2018-05-01

    One of the central roles of physics education is the development of students' ability to evaluate proposed hypotheses and models. This ability is important not just for students' understanding of physics but also to prepare students for future learning beyond physics. In particular, it is often hoped that students will better understand the manner in which physicists leverage the availability of prior knowledge to guide and constrain the construction of new knowledge. Here, we discuss how the use of Bayes' Theorem to update the estimated likelihood of hypotheses and models can help achieve these educational goals through its integration with evaluative activities that use hypothetico-deductive reasoning. Several types of classroom and laboratory activities are presented that engage students in the practice of Bayesian likelihood updating on the basis of either consistency with experimental data or consistency with pre-established principles and models. This approach is sufficiently simple for introductory physics students while offering a robust mechanism to guide relatively sophisticated student reflection concerning models, hypotheses, and problem-solutions. A quasi-experimental study utilizing algebra-based introductory courses is presented to assess the impact of these activities on student epistemological development. The results indicate gains on the Epistemological Beliefs Assessment for Physical Science (EBAPS) at a minimal cost of class-time.

  10. Tannin structural elucidation and quantitative ³¹P NMR analysis. 2. Hydrolyzable tannins and proanthocyanidins.

    Science.gov (United States)

    Melone, Federica; Saladino, Raffaele; Lange, Heiko; Crestini, Claudia

    2013-10-02

    An unprecedented analytical method that allows simultaneous structural and quantitative characterization of all functional groups present in tannins is reported. In situ labeling of all labile H groups (aliphatic and phenolic hydroxyls and carboxylic acids) with a phosphorus-containing reagent (Cl-TMDP) followed by quantitative ³¹P NMR acquisition constitutes a novel fast and reliable analytical tool for the analysis of tannins and proanthocyanidins with significant implications for the fields of food and feed analyses, tannery, and the development of natural polyphenolics containing products.

  11. Vibration control of active structures an introduction

    CERN Document Server

    Preumont, Andre

    2002-01-01

    This text is an introduction to the dynamics of active structures and to the feedback control of lightly damped flexible structures. The emphasis is placed on basic issues and simple control strategies that work.

  12. Finding Community Structures In Social Activity Data

    KAUST Repository

    Peng, Chengbin

    2015-01-01

    Social activity data sets are increasing in number and volume. Finding community structure in such data is valuable in many applications. For example, understand- ing the community structure of social networks may reduce the spread of epidemics

  13. Origami-inspired active structures: a synthesis and review

    International Nuclear Information System (INIS)

    Peraza-Hernandez, Edwin A; Hartl, Darren J; Malak Jr, Richard J; Lagoudas, Dimitris C

    2014-01-01

    Origami, the ancient art of paper folding, has inspired the design of engineering devices and structures for decades. The underlying principles of origami are very general, which has led to applications ranging from cardboard containers to deployable space structures. More recently, researchers have become interested in the use of active materials (i.e., those that convert various forms of energy into mechanical work) to effect the desired folding behavior. When used in a suitable geometry, active materials allow engineers to create self-folding structures. Such structures are capable of performing folding and/or unfolding operations without being kinematically manipulated by external forces or moments. This is advantageous for many applications including space systems, underwater robotics, small scale devices, and self-assembling systems. This article is a survey and analysis of prior work on active self-folding structures as well as methods and tools available for the design of folding structures in general and self-folding structures in particular. The goal is to provide researchers and practitioners with a systematic view of the state-of-the-art in this important and evolving area. Unifying structural principles for active self-folding structures are identified and used as a basis for a quantitative and qualitative comparison of numerous classes of active materials. Design considerations specific to folded structures are examined, including the issues of crease pattern identification and fold kinematics. Although few tools have been created with active materials in mind, many of them are useful in the overall design process for active self-folding structures. Finally, the article concludes with a discussion of open questions for the field of origami-inspired engineering. (topical review)

  14. Quantitative forecasting of the 27-day recurrent magnetic activity

    International Nuclear Information System (INIS)

    Akasofu, S.-I.; Olmsted, C.

    1988-01-01

    It is shown that forecasting of the recurrent geomagnetic activity is reduced to predicting the solar wind speed V and the magnitude B of the Interplanetary Magnetic Field IMF for a 27-day period. It is shown further that the prediction of V and B is reduced to inferring the geometry of the neutral line on the source surface which is an imaginary spherical surface of radius 2.5 solar radii. For this purpose, we note that it has recently been found that the neutral line on the source surface can be reproduced fairly accurately by a dipole at the center of the Sun and a few dipoles on the photosphere. This finding provides us with an opportunity to predict the geometry of the neutral line on the source surface by extrapolating time variations of the magnitude and orientation of the dipoles. We show that time variations of the dipoles are fairly systematic, making the extrapolation possible. (author)

  15. Sport-related structural brain injury associated with arachnoid cysts: a systematic review and quantitative analysis.

    Science.gov (United States)

    Zuckerman, Scott L; Prather, Colin T; Yengo-Kahn, Aaron M; Solomon, Gary S; Sills, Allen K; Bonfield, Christopher M

    2016-04-01

    OBJECTIVE Arachnoid cysts (ACs) are congenital lesions bordered by an arachnoid membrane. Researchers have postulated that individuals with an AC demonstrate a higher rate of structural brain injury after trauma. Given the potential neurological consequences of a structural brain injury requiring neurosurgical intervention, the authors sought to perform a systematic review of sport-related structural-brain injury associated with ACs with a corresponding quantitative analysis. METHODS Titles and abstracts were searched systematically across the following databases: PubMed, Embase, CINAHL, and PsycINFO. The review was conducted in accordance with the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) statement. Peer-reviewed case reports, case series, or observational studies that reported a structural brain injury due to a sport or recreational activity (hereafter referred to as sport-related) with an associated AC were included. Patients were excluded if they did not have an AC, suffered a concussion without structural brain injury, or sustained the injury during a non-sport-related activity (e.g., fall, motor vehicle collision). Descriptive statistical analysis and time to presentation data were summarized. Univariate logistic regression models to assess predictors of neurological deficit, open craniotomy, and cystoperitoneal shunt were completed. RESULTS After an initial search of 994 original articles, 52 studies were found that reported 65 cases of sport-related structural brain injury associated with an AC. The median age at presentation was 16 years (range 4-75 years). Headache was the most common presenting symptom (98%), followed by nausea and vomiting in 49%. Thirteen patients (21%) presented with a neurological deficit, most commonly hemiparesis. Open craniotomy was the most common form of treatment (49%). Bur holes and cyst fenestration were performed in 29 (45%) and 31 (48%) patients, respectively. Seven patients (11%) received

  16. Quantitative MR imaging of intra-orbital structures: Tissue-specific measurements and age dependency compared to extra-orbital structures using multispectral quantitative MR imaging.

    Science.gov (United States)

    Watanabe, Memi; Buch, Karen; Fujita, Akifumi; Jara, Hernán; Qureshi, Muhammad Mustafa; Sakai, Osamu

    2017-08-01

    The orbit can be affected by unique pathologic conditions and often requires MRI evaluation. The purpose of this study was to investigate the age-related changes in multiple intra-orbital structures using quantitative MRI (qMRI). Thirty-eight subjects (20 males, 18 females; ages 0.5-87 years) underwent MRI with a mixed turbo spin echo sequence. T1 and T2 measurements were obtained within ROI in 6 intra-orbital structures (medial and lateral rectus muscles, medial and lateral retrobulbar fat, lacrimal gland, and optic nerve), and compared with those of corresponding extra-orbital structures (masseter muscle, subcutaneous cheek fat, buccal fat, parotid gland, and frontal white matter). Statistical analyses were performed using Pearson's correlation coefficients. T1 and T2 values of the extra-ocular muscles increased with age, with higher T1 and T2 values compared to the masseter muscles. Retrobulbar fat showed significant age-associated increases in T1 values in the lateral side and in T2 values in both sides. T1 and T2 values in the lacrimal gland increased with age, while the parotid gland showed an age-associated increase in T2 values and decrease in T1 values. Optic nerves demonstrated age-related changes, similar to that of frontal white matter; rapid decreases with age in T1 and T2 times in early stages of life, and slight increases in T1 and T2 times later in life. Intra-orbital structures demonstrated specific qMRI measurements and aging patterns, which were different from extra-orbital structures. Location-specific age-related changes of intra-orbital structures should be considered in the qMRI assessment of the orbital pathology.

  17. Quantitative structure-toxicity relationship study of some natural and synthetic coumarins using retention parameters

    Directory of Open Access Journals (Sweden)

    Rabtti El Hadi M.A.

    2012-01-01

    Full Text Available Four lipophilicity descriptors (RM0, b, C0, PC1 for twelve coumarine derivatives were determined by reversed-phase thin-layer chromatography in order to analyze which descriptor best describes the lipophilicity of coumarines investigated. Moreover, possible chemical toxicity of coumarins, expressed as the probability of a compound to cause organ-specific health effects, was calculated using ACD/Tox Suite program. The quantitative relationships between toxicity and molecular descriptors, including experimentally determined lipophilicity descriptors obtained in current study, were investigated using partial least square regression. The best models were obtained for kidney and liver health effects. Quantitative structure-toxicity relationship models revealed the importance of electric polarization descriptors, size descriptors and lipophilicity descriptors. Obtained models were used for the selection of the structural features of the compounds that are significantly affecting their absorption, distribution, metabolism, excretion, and toxicity. [Acknowledgements. This work has been supported by the Ministry of Education and Science of Serbia, Grant 172017.

  18. Atomic structure of large angle grain boundaries determined by quantitative X-ray diffraction techniques

    International Nuclear Information System (INIS)

    Fitzsimmons, M.R.; Sass, S.L.

    1988-01-01

    Quantitative X-ray diffraction techniques have been used to determine the atomic structure of the Σ = 5 and 13 [001] twist boundaries in Au with a resolution of 0.09 Angstrom or better. The reciprocal lattices of these boundaries were mapped out using synchrotron radiation. The atomic structures were obtained by testing model structures against the intensity observations with a chi square analysis. The boundary structure were modeled using polyhedra, including octahedra, special configurations of tetrahedra and Archimedian anti-prisms, interwoven together by the boundary symmetry. The results of this work point to the possibility of obtaining general rules for grain boundary structure based on X-ray diffraction observations that give the atomic positions with high resolution

  19. Active Plasmonics: Principles, Structures, and Applications.

    Science.gov (United States)

    Jiang, Nina; Zhuo, Xiaolu; Wang, Jianfang

    2018-03-28

    Active plasmonics is a burgeoning and challenging subfield of plasmonics. It exploits the active control of surface plasmon resonance. In this review, a first-ever in-depth description of the theoretical relationship between surface plasmon resonance and its affecting factors, which forms the basis for active plasmon control, will be presented. Three categories of active plasmonic structures, consisting of plasmonic structures in tunable dielectric surroundings, plasmonic structures with tunable gap distances, and self-tunable plasmonic structures, will be proposed in terms of the modulation mechanism. The recent advances and current challenges for these three categories of active plasmonic structures will be discussed in detail. The flourishing development of active plasmonic structures opens access to new application fields. A significant part of this review will be devoted to the applications of active plasmonic structures in plasmonic sensing, tunable surface-enhanced Raman scattering, active plasmonic components, and electrochromic smart windows. This review will be concluded with a section on the future challenges and prospects for active plasmonics.

  20. Cold Spring Harbor symposia on quantitative biology. Volume XLVII, Part 1. Structures of DNA

    International Nuclear Information System (INIS)

    Anon.

    1983-01-01

    The proceedings for the 47th Annual Cold Spring Harbor Symposia on Quantitative Biology are presented. This symposium focused on the Structure of DNA. Topics presented covered research in the handedness of DNA, conformational analysis, chemically modified DNA, chemical synthesis of DNA, DNA-protein interactions, DNA within nucleosomes, DNA methylation, DNA replication, gyrases and topoisomerases, recombining and mutating DNA, transcription of DNA and its regulation, the organization of genes along DNA, repetitive DNA and pseudogenes, and origins of replication, centromeres, and teleomeres

  1. Active resonance tuning of stretchable plasmonic structures

    DEFF Research Database (Denmark)

    Zhu, Xiaolong; Xiao, Sanshui; Mortensen, N. Asger

    2012-01-01

    Active resonance tuning is highly desired for the applications of plasmonic structures, such as optical switches and surface enhanced Raman substrates. In this paper, we demonstrate the active tunable plasmonic structures, which composed of monolayer arrays of metallic semishells with dielectric...... cores on stretchable elastic substrates. These composite structures support Bragg-type surface plasmon resonances whose frequencies are sensitive to the arrangement of the metallic semishells. Under uniaxial stretching, the lattice symmetry of these plasmonic structures can be reconfigured from...... applications of the stretch-tunable plasmonic structures in sensing, switching, and filtering....

  2. The Structure of Online Activism

    Directory of Open Access Journals (Sweden)

    Kevin Lewis

    2014-02-01

    Full Text Available Despite the tremendous amount of attention that has been paid to the internet as a tool for civic engagement, we still have little idea how “active” is the average online activist or how social networks matter in facilitating electronic protest. In this paper, we use complete records on the donation and recruitment activity of 1.2 million members of the Save Darfur “Cause” on Facebook to provide a detailed first look at a massive online social movement. While both donation and recruitment behavior are socially patterned, the vast majority of Cause members recruited no one else into the Cause and contributed no money to it-suggesting that in the case of the Save Darfur campaign, Facebook conjured an illusion of activism rather than facilitating the real thing.

  3. Quantitative Acoustic Emission Fatigue Crack Characterization in Structural Steel and Weld

    Directory of Open Access Journals (Sweden)

    Adutwum Marfo

    2013-01-01

    Full Text Available The fatigue crack growth characteristics of structural steel and weld connections are analyzed using quantitative acoustic emission (AE technique. This was experimentally investigated by three-point bending testing of specimens under low cycle constant amplitude loading using the wavelet packet analysis. The crack growth sequence, that is, initiation, crack propagation, and fracture, is extracted from their corresponding frequency feature bands, respectively. The results obtained proved to be superior to qualitative AE analysis and the traditional linear elastic fracture mechanics for fatigue crack characterization in structural steel and welds.

  4. Impact of high (131)I-activities on quantitative (124)I-PET

    DEFF Research Database (Denmark)

    Braad, P E N; Hansen, Søren B.; Høilund-Carlsen, P F

    2015-01-01

    relevant [Formula: see text]I/[Formula: see text]I-activities were performed on a clinical PET/CT-system. Noise equivalent count rate (NECR) curves and quantitation accuracy were determined from repeated scans performed over several weeks on a decaying NEMA NU-2 1994 cylinder phantom initially filled...... [Formula: see text]I-activities was good and image quantification unaffected except at very high count rates. Quantitation accuracy and contrast recovery were uninfluenced at [Formula: see text]I-activities below 1000 MBq, whereas image noise was slightly increased. The NECR peaked at 550 MBq of [Formula......: see text]I, where it was 2.8 times lower than without [Formula: see text]I in the phantom. Quantitative peri-therapeutic [Formula: see text]I-PET is feasible....

  5. Quantitative Collection and Enzymatic Activity of Glucose Oxidase Nanotubes Fabricated by Templated Layer-by-Layer Assembly.

    Science.gov (United States)

    Zhang, Shouwei; Demoustier-Champagne, Sophie; Jonas, Alain M

    2015-08-10

    We report on the fabrication of enzyme nanotubes in nanoporous polycarbonate membranes via the layer-by-layer (LbL) alternate assembly of polyethylenimine (PEI) and glucose oxidase (GOX), followed by dissolution of the sacrificial template in CH2Cl2, collection, and final dispersion in water. An adjuvant-assisted filtration methodology is exploited to extract quantitatively the nanotubes without loss of activity and morphology. Different water-soluble CH2Cl2-insoluble adjuvants are tested for maximal enzyme activity and nanotube stability; whereas NaCl disrupts the tubes by screening electrostatic interactions, the high osmotic pressure created by fructose also contributes to loosening the nanotubular structures. These issues are solved when using neutral, high molar mass dextran. The enzymatic activity of intact free nanotubes in water is then quantitatively compared to membrane-embedded nanotubes, showing that the liberated nanotubes have a higher catalytic activity in proportion to their larger exposed surface. Our study thus discloses a robust and general methodology for the fabrication and quantitative collection of enzymatic nanotubes and shows that LbL assembly provides access to efficient enzyme carriers for use as catalytic swarming agents.

  6. Nonparametric modeling of longitudinal covariance structure in functional mapping of quantitative trait loci.

    Science.gov (United States)

    Yap, John Stephen; Fan, Jianqing; Wu, Rongling

    2009-12-01

    Estimation of the covariance structure of longitudinal processes is a fundamental prerequisite for the practical deployment of functional mapping designed to study the genetic regulation and network of quantitative variation in dynamic complex traits. We present a nonparametric approach for estimating the covariance structure of a quantitative trait measured repeatedly at a series of time points. Specifically, we adopt Huang et al.'s (2006, Biometrika 93, 85-98) approach of invoking the modified Cholesky decomposition and converting the problem into modeling a sequence of regressions of responses. A regularized covariance estimator is obtained using a normal penalized likelihood with an L(2) penalty. This approach, embedded within a mixture likelihood framework, leads to enhanced accuracy, precision, and flexibility of functional mapping while preserving its biological relevance. Simulation studies are performed to reveal the statistical properties and advantages of the proposed method. A real example from a mouse genome project is analyzed to illustrate the utilization of the methodology. The new method will provide a useful tool for genome-wide scanning for the existence and distribution of quantitative trait loci underlying a dynamic trait important to agriculture, biology, and health sciences.

  7. Morphological image processing for quantitative shape analysis of biomedical structures: effective contrast enhancement

    International Nuclear Information System (INIS)

    Kimori, Yoshitaka

    2013-01-01

    A contrast enhancement approach utilizing a new type of mathematical morphology called rotational morphological processing is introduced. The method is quantitatively evaluated and then applied to some medical images. Image processing methods significantly contribute to visualization of images captured by biomedical modalities (such as mammography, X-ray computed tomography, magnetic resonance imaging, and light and electron microscopy). Quantitative interpretation of the deluge of complicated biomedical images, however, poses many research challenges, one of which is to enhance structural features that are scarcely perceptible to the human eye. This study introduces a contrast enhancement approach based on a new type of mathematical morphology called rotational morphological processing. The proposed method is applied to medical images for the enhancement of structural features. The effectiveness of the method is evaluated quantitatively by the contrast improvement ratio (CIR). The CIR of the proposed method is 12.1, versus 4.7 and 0.1 for two conventional contrast enhancement methods, clearly indicating the high contrasting capability of the method

  8. Using Active Learning to Teach Concepts and Methods in Quantitative Biology.

    Science.gov (United States)

    Waldrop, Lindsay D; Adolph, Stephen C; Diniz Behn, Cecilia G; Braley, Emily; Drew, Joshua A; Full, Robert J; Gross, Louis J; Jungck, John A; Kohler, Brynja; Prairie, Jennifer C; Shtylla, Blerta; Miller, Laura A

    2015-11-01

    This article provides a summary of the ideas discussed at the 2015 Annual Meeting of the Society for Integrative and Comparative Biology society-wide symposium on Leading Students and Faculty to Quantitative Biology through Active Learning. It also includes a brief review of the recent advancements in incorporating active learning approaches into quantitative biology classrooms. We begin with an overview of recent literature that shows that active learning can improve students' outcomes in Science, Technology, Engineering and Math Education disciplines. We then discuss how this approach can be particularly useful when teaching topics in quantitative biology. Next, we describe some of the recent initiatives to develop hands-on activities in quantitative biology at both the graduate and the undergraduate levels. Throughout the article we provide resources for educators who wish to integrate active learning and technology into their classrooms. © The Author 2015. Published by Oxford University Press on behalf of the Society for Integrative and Comparative Biology. All rights reserved. For permissions please email: journals.permissions@oup.com.

  9. Quantitative Comparison of Abundance Structures of Generalized Communities: From B-Cell Receptor Repertoires to Microbiomes.

    Directory of Open Access Journals (Sweden)

    Mohammadkarim Saeedghalati

    2017-01-01

    Full Text Available The community, the assemblage of organisms co-existing in a given space and time, has the potential to become one of the unifying concepts of biology, especially with the advent of high-throughput sequencing experiments that reveal genetic diversity exhaustively. In this spirit we show that a tool from community ecology, the Rank Abundance Distribution (RAD, can be turned by the new MaxRank normalization method into a generic, expressive descriptor for quantitative comparison of communities in many areas of biology. To illustrate the versatility of the method, we analyze RADs from various generalized communities, i.e. assemblages of genetically diverse cells or organisms, including human B cells, gut microbiomes under antibiotic treatment and of different ages and countries of origin, and other human and environmental microbial communities. We show that normalized RADs enable novel quantitative approaches that help to understand structures and dynamics of complex generalized communities.

  10. Static structure of active Brownian hard disks

    Science.gov (United States)

    de Macedo Biniossek, N.; Löwen, H.; Voigtmann, Th; Smallenburg, F.

    2018-02-01

    We explore the changes in static structure of a two-dimensional system of active Brownian particles (ABP) with hard-disk interactions, using event-driven Brownian dynamics simulations. In particular, the effect of the self-propulsion velocity and the rotational diffusivity on the orientationally-averaged fluid structure factor is discussed. Typically activity increases structural ordering and generates a structure factor peak at zero wave vector which is a precursor of motility-induced phase separation. Our results provide reference data to test future statistical theories for the fluid structure of active Brownian systems. This manuscript was submitted for the special issue of the Journal of Physics: Condensed Matter associated with the Liquid Matter Conference 2017.

  11. Boiling points of halogenated aliphatic compounds: a quantitative structure-property relationship for prediction and validation.

    Science.gov (United States)

    Oberg, Tomas

    2004-01-01

    Halogenated aliphatic compounds have many technical uses, but substances within this group are also ubiquitous environmental pollutants that can affect the ozone layer and contribute to global warming. The establishment of quantitative structure-property relationships is of interest not only to fill in gaps in the available database but also to validate experimental data already acquired. The three-dimensional structures of 240 compounds were modeled with molecular mechanics prior to the generation of empirical descriptors. Two bilinear projection methods, principal component analysis (PCA) and partial-least-squares regression (PLSR), were used to identify outliers. PLSR was subsequently used to build a multivariate calibration model by extracting the latent variables that describe most of the covariation between the molecular structure and the boiling point. Boiling points were also estimated with an extension of the group contribution method of Stein and Brown.

  12. Quantitative characterization of the atomic-scale structure of oxyhydroxides in rusts formed on steel surfaces

    International Nuclear Information System (INIS)

    Saito, M.; Suzuki, S.; Kimura, M.; Suzuki, T.; Kihira, H.; Waseda, Y.

    2005-01-01

    Quantitative X-ray structural analysis coupled with anomalous X-ray scattering has been used for characterizing the atomic-scale structure of rust formed on steel surfaces. Samples were prepared from rust layers formed on the surfaces of two commercial steels. X-ray scattered intensity profiles of the two samples showed that the rusts consisted mainly of two types of ferric oxyhydroxide, α-FeOOH and γ-FeOOH. The amounts of these rust components and the realistic atomic arrangements in the components were estimated by fitting both the ordinary and the environmental interference functions with a model structure calculated using the reverse Monte Carlo simulation technique. The two rust components were found to be the network structure formed by FeO 6 octahedral units, the network structure itself deviating from the ideal case. The present results also suggest that the structural analysis method using anomalous X-ray scattering and the reverse Monte Carlo technique is very successful in determining the atomic-scale structure of rusts formed on the steel surfaces

  13. Quantitative differences in think tank dissemination activities in Germany, Denmark and the UK

    DEFF Research Database (Denmark)

    Kelstrup, Jesper Dahl

    2017-01-01

    in a quantitative design which compares publications, events and newspaper mentionings of samples of think tanks from a coordinated (Germany), liberal (UK) and mixed (Denmark) system in 2012. The analysis indicates that think tanks in the UK have the highest level of dissemination on all three activities when...

  14. 76 FR 9637 - Proposed Information Collection (Veteran Suicide Prevention Online Quantitative Surveys) Activity...

    Science.gov (United States)

    2011-02-18

    ... Collection (Veteran Suicide Prevention Online Quantitative Surveys) Activity: Comment Request AGENCY... prevention of suicide among Veterans and their families. DATES: Written comments and recommendations on the.... Abstract: VA's top priority is the prevention of Veterans suicide. It is imperative to reach these at-risk...

  15. 76 FR 27384 - Agency Information Collection Activity (Veteran Suicide Prevention Online Quantitative Surveys...

    Science.gov (United States)

    2011-05-11

    ... Collection Activity (Veteran Suicide Prevention Online Quantitative Surveys) Under OMB Review AGENCY.... Abstract: VA's top priority is the prevention of Veterans suicide. It is imperative to reach these at-risk... families' awareness of VA's suicide prevention and mental health support services. In addition, the surveys...

  16. Quantitative Determination of Telomerase Activity in Breast Cancer and Benign Breast Diseases

    Czech Academy of Sciences Publication Activity Database

    Šimíčková, M.; Nekulová, M.; Pecen, Ladislav; Černoch, M.; Vagundová, M.; Pačovský, Z.

    2001-01-01

    Roč. 48, č. 4 (2001), s. 267-273 ISSN 0028-2685 R&D Projects: GA MZd NM17 Institutional research plan: AV0Z1030915 Keywords : telomerase activity * quantitative analysis * breast cancer * benign breast diseases * prognisis Subject RIV: BA - General Mathematics Impact factor: 0.637, year: 2001

  17. Quantitative Measurement of Physical Activity in Acute Ischemic Stroke and Transient Ischemic Attack

    DEFF Research Database (Denmark)

    Strømmen, Anna Maria; Christensen, Thomas; Jensen, Kai

    2014-01-01

    BACKGROUND AND PURPOSE: The purpose of this study was to quantitatively measure and describe the amount and pattern of physical activity in patients within the first week after acute ischemic stroke and transient ischemic attack using accelerometers. METHODS: A total of 100 patients with acute is...

  18. Active and passive vibration control of structures

    CERN Document Server

    Spelsberg-Korspeter, Gottfried

    2014-01-01

    Active and Passive Vibration Control of Structures form an issue of very actual interest in many different fields of engineering, for example in the automotive and aerospace industry, in precision engineering (e.g. in large telescopes), and also in civil engineering. The papers in this volume bring together engineers of different background, and it fill gaps between structural mechanics, vibrations and modern control theory.  Also links between the different applications in structural control are shown.

  19. Cdk1 activity acts as a quantitative platform for coordinating cell cycle progression with periodic transcription

    Science.gov (United States)

    Banyai, Gabor; Baïdi, Feriel; Coudreuse, Damien; Szilagyi, Zsolt

    2016-01-01

    Cell proliferation is regulated by cyclin-dependent kinases (Cdks) and requires the periodic expression of particular gene clusters in different cell cycle phases. However, the interplay between the networks that generate these transcriptional oscillations and the core cell cycle machinery remains largely unexplored. In this work, we use a synthetic regulable Cdk1 module to demonstrate that periodic expression is governed by quantitative changes in Cdk1 activity, with different clusters directly responding to specific activity levels. We further establish that cell cycle events neither participate in nor interfere with the Cdk1-driven transcriptional program, provided that cells are exposed to the appropriate Cdk1 activities. These findings contrast with current models that propose self-sustained and Cdk1-independent transcriptional oscillations. Our work therefore supports a model in which Cdk1 activity serves as a quantitative platform for coordinating cell cycle transitions with the expression of critical genes to bring about proper cell cycle progression. PMID:27045731

  20. Spectral Quantitative Analysis Model with Combining Wavelength Selection and Topology Structure Optimization

    Directory of Open Access Journals (Sweden)

    Qian Wang

    2016-01-01

    Full Text Available Spectroscopy is an efficient and widely used quantitative analysis method. In this paper, a spectral quantitative analysis model with combining wavelength selection and topology structure optimization is proposed. For the proposed method, backpropagation neural network is adopted for building the component prediction model, and the simultaneousness optimization of the wavelength selection and the topology structure of neural network is realized by nonlinear adaptive evolutionary programming (NAEP. The hybrid chromosome in binary scheme of NAEP has three parts. The first part represents the topology structure of neural network, the second part represents the selection of wavelengths in the spectral data, and the third part represents the parameters of mutation of NAEP. Two real flue gas datasets are used in the experiments. In order to present the effectiveness of the methods, the partial least squares with full spectrum, the partial least squares combined with genetic algorithm, the uninformative variable elimination method, the backpropagation neural network with full spectrum, the backpropagation neural network combined with genetic algorithm, and the proposed method are performed for building the component prediction model. Experimental results verify that the proposed method has the ability to predict more accurately and robustly as a practical spectral analysis tool.

  1. Toxicity of ionic liquids: Database and prediction via quantitative structure–activity relationship method

    International Nuclear Information System (INIS)

    Zhao, Yongsheng; Zhao, Jihong; Huang, Ying; Zhou, Qing; Zhang, Xiangping; Zhang, Suojiang

    2014-01-01

    Highlights: • A comprehensive database on toxicity of ionic liquids (ILs) was established. • Relationship between structure and toxicity of IL has been analyzed qualitatively. • Two new QSAR models were developed for predicting toxicity of ILs to IPC-81. • Accuracy of proposed nonlinear SVM model is much higher than the linear MLR model. • The established models can be explored in designing novel green agents. - Abstract: A comprehensive database on toxicity of ionic liquids (ILs) is established. The database includes over 4000 pieces of data. Based on the database, the relationship between IL's structure and its toxicity has been analyzed qualitatively. Furthermore, Quantitative Structure–Activity relationships (QSAR) model is conducted to predict the toxicities (EC 50 values) of various ILs toward the Leukemia rat cell line IPC-81. Four parameters selected by the heuristic method (HM) are used to perform the studies of multiple linear regression (MLR) and support vector machine (SVM). The squared correlation coefficient (R 2 ) and the root mean square error (RMSE) of training sets by two QSAR models are 0.918 and 0.959, 0.258 and 0.179, respectively. The prediction R 2 and RMSE of QSAR test sets by MLR model are 0.892 and 0.329, by SVM model are 0.958 and 0.234, respectively. The nonlinear model developed by SVM algorithm is much outperformed MLR, which indicates that SVM model is more reliable in the prediction of toxicity of ILs. This study shows that increasing the relative number of O atoms of molecules leads to decrease in the toxicity of ILs

  2. Quantitative magneto-optical investigation of superconductor/ferromagnet hybrid structures.

    Science.gov (United States)

    Shaw, G; Brisbois, J; Pinheiro, L B G L; Müller, J; Blanco Alvarez, S; Devillers, T; Dempsey, N M; Scheerder, J E; Van de Vondel, J; Melinte, S; Vanderbemden, P; Motta, M; Ortiz, W A; Hasselbach, K; Kramer, R B G; Silhanek, A V

    2018-02-01

    We present a detailed quantitative magneto-optical imaging study of several superconductor/ferromagnet hybrid structures, including Nb deposited on top of thermomagnetically patterned NdFeB and permalloy/niobium with erasable and tailored magnetic landscapes imprinted in the permalloy layer. The magneto-optical imaging data are complemented with and compared to scanning Hall probe microscopy measurements. Comprehensive protocols have been developed for calibrating, testing, and converting Faraday rotation data to magnetic field maps. Applied to the acquired data, they reveal the comparatively weaker magnetic response of the superconductor from the background of larger fields and field gradients generated by the magnetic layer.

  3. Quantitative magneto-optical investigation of superconductor/ferromagnet hybrid structures

    Science.gov (United States)

    Shaw, G.; Brisbois, J.; Pinheiro, L. B. G. L.; Müller, J.; Blanco Alvarez, S.; Devillers, T.; Dempsey, N. M.; Scheerder, J. E.; Van de Vondel, J.; Melinte, S.; Vanderbemden, P.; Motta, M.; Ortiz, W. A.; Hasselbach, K.; Kramer, R. B. G.; Silhanek, A. V.

    2018-02-01

    We present a detailed quantitative magneto-optical imaging study of several superconductor/ferromagnet hybrid structures, including Nb deposited on top of thermomagnetically patterned NdFeB and permalloy/niobium with erasable and tailored magnetic landscapes imprinted in the permalloy layer. The magneto-optical imaging data are complemented with and compared to scanning Hall probe microscopy measurements. Comprehensive protocols have been developed for calibrating, testing, and converting Faraday rotation data to magnetic field maps. Applied to the acquired data, they reveal the comparatively weaker magnetic response of the superconductor from the background of larger fields and field gradients generated by the magnetic layer.

  4. Structure and Structure-activity Relationship of Functional Organic Molecules

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    @@ Research theme The group is made up of junior scientists from the State Key Laboratory of Elemento-organic Chemistry, Nankai University.The scientists focus their studis on the structure and structure-activity relationship of functional organic molecules not only because it has been the basis of their research, but also because the functional study of organic compounds is now a major scientific issue for organic chemists around the world.

  5. Quantitative ultrasonic evaluation of concrete structures using one-sided access

    Science.gov (United States)

    Khazanovich, Lev; Hoegh, Kyle

    2016-02-01

    Nondestructive diagnostics of concrete structures is an important and challenging problem. A recent introduction of array ultrasonic dry point contact transducer systems offers opportunities for quantitative assessment of the subsurface condition of concrete structures, including detection of defects and inclusions. The methods described in this paper are developed for signal interpretation of shear wave impulse response time histories from multiple fixed distance transducer pairs in a self-contained ultrasonic linear array. This included generalizing Kirchoff migration-based synthetic aperture focusing technique (SAFT) reconstruction methods to handle the spatially diverse transducer pair locations, creating expanded virtual arrays with associated reconstruction methods, and creating automated reconstruction interpretation methods for reinforcement detection and stochastic flaw detection. Interpretation of the reconstruction techniques developed in this study were validated using the results of laboratory and field forensic studies. Applicability of the developed methods for solving practical engineering problems was demonstrated.

  6. Activation autoradiography: imaging and quantitative determination of endogenous and exogenous oxygen in the rat brain

    International Nuclear Information System (INIS)

    Kawashima, K.; Iwata, R.; Kogure, K.; Ohtomo, H.; Orihara, H.; Ido, T.

    1987-01-01

    Endogenous and exogenous oxygen in the rat brain were quantitatively determined using an autoradiographic technique. The oxygen images of frozen and dried rat brain sections were obtained as 18 F images by using the 16 O ( 3 He,p) 18 F reaction for endogenous 16 O images and the 18 O(p,n) 18 F reaction for endogenous and exogenous 18 O images. These autoradiograms demonstrated the different distribution of oxygen between gray and white matter. These images also allowed differentiation of the individual structures of hippocampal formation, owing to the differing water content of the various structures. Local oxygen contents were quantitatively determined from autoradiograms of brain sections and standard sections with known oxygen contents. The estimated values were 75.6 +/- 4.6 wt% in gray matter and 72.2 +/- 4.0 wt% in white matter. The systematic error in the present method was estimated to be 4.9%

  7. New Insights Toward Quantitative Relationships between Lignin Reactivity to Monomers and Their Structural Characteristics.

    Science.gov (United States)

    Ma, Ruoshui; Zhang, Xiumei; Wang, Yi; Zhang, Xiao

    2018-04-27

    The heterogeneous and complex structural characteristics of lignin present a significant challenge to predict its processability (e.g. depolymerization, modifications etc) to valuable products. This study provides a detailed characterization and comparison of structural properties of seven representative biorefinery lignin samples derived from forest and agricultural residues, which were subjected to representative pretreatment methods. A range of wet chemistry and spectroscopy methods were applied to determine specific lignin structural characteristics such as functional groups, inter-unit linkages and peak molecular weight. In parallel, oxidative depolymerization of these lignin samples to either monomeric phenolic compounds or dicarboxylic acids were conducted, and the product yields were quantified. Based on these results (lignin structural characteristics and monomer yields), we demonstrated for the first time to apply multiple-variable linear estimations (MVLE) approach using R statistics to gain insight toward a quantitative correlation between lignin structural properties and their conversion reactivity toward oxidative depolymerization to monomers. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Quantitative image analysis reveals distinct structural transitions during aging in Caenorhabditis elegans tissues.

    Science.gov (United States)

    Johnston, Josiah; Iser, Wendy B; Chow, David K; Goldberg, Ilya G; Wolkow, Catherine A

    2008-07-30

    Aging is associated with functional and structural declines in many body systems, even in the absence of underlying disease. In particular, skeletal muscles experience severe declines during aging, a phenomenon termed sarcopenia. Despite the high incidence and severity of sarcopenia, little is known about contributing factors and development. Many studies focus on functional aspects of aging-related tissue decline, while structural details remain understudied. Traditional approaches for quantifying structural changes have assessed individual markers at discrete intervals. Such approaches are inadequate for the complex changes associated with aging. An alternative is to consider changes in overall morphology rather than in specific markers. We have used this approach to quantitatively track tissue architecture during adulthood and aging in the C. elegans pharynx, the neuromuscular feeding organ. Using pattern recognition to analyze aged-grouped pharynx images, we identified discrete step-wise transitions between distinct morphologies. The morphology state transitions were maintained in mutants with pharynx neurotransmission defects, although the pace of the transitions was altered. Longitudinal measurements of pharynx function identified a predictive relationship between mid-life pharynx morphology and function at later ages. These studies demonstrate for the first time that adult tissues undergo distinct structural transitions reflecting postdevelopmental events. The processes that underlie these architectural changes may contribute to increased disease risk during aging, and may be targets for factors that alter the aging rate. This work further demonstrates that pattern analysis of an image series offers a novel and generally accessible approach for quantifying morphological changes and identifying structural biomarkers.

  9. Quantitative and qualitative analysis of telomerase activity in benign and malignant thyroid tissues

    International Nuclear Information System (INIS)

    Zheng Rongxiu; Fang Peihua; Tan Jian; Lu Mei; Li Yigong

    2002-01-01

    Objective: To study the status of telomerase activity during the development of thyroid tumors, and to determine whether telomerase activity can be used clinically as a molecular marker in the differential diagnosis of thyroid cancer. Methods: Telomerase activity was measured in 37 thyroid carcinomas, 33 benign thyroid lesions and 30 normal thyroid tissue samples by means of a modified TRAP-PCR. The assay was also applied to 15 fine needle aspirates (FNAs) of thyroid carcinomas to test its sensitivity. Results: Thirty-one of 37 thyroid carcinomas (83.8%), 7 of 33 benign thyroid lesions (21.2%), and 4 of 30 adjacent normal thyroid tissue samples expressed telomerase activity, 15 FNAs also had positive telomerase activity, just as their corresponding tissue specimens. The quantitative analysis showed that the telomerase activity was significantly higher in thyroid carcinomas than that in benign thyroid tissue samples. And medullary carcinomas and anaplastic carcinomas had higher levels of telomerase activity than papillary carcinomas. Conclusions: Telomerase activity is a good marker for thyroid carcinomas. The quantitative TRAP-PCR might have more potential application in the differential diagnosis of tumors and the estimation of tumor progression and prognosis. And this sensitive assay could become a useful new modality for supplementing microscopic cytopathology in the detection of cancer cells in small tissue samples and FNAs

  10. Structural relationships and vasorelaxant activity of monoterpenes

    Directory of Open Access Journals (Sweden)

    Cardoso Lima Tamires

    2012-09-01

    Full Text Available Abstract Background and purpose of the study The hypotensive activity of the essential oil of Mentha x villosa and its main constituent, the monoterpene rotundifolone, have been reported. Therefore, our objective was to evaluate the vasorelaxant effect of monoterpenes found in medicinal plants and establish the structure-activity relationship of rotundifolone and its structural analogues on the rat superior mesenteric artery. Methods Contractions of the vessels were induced with 10 μM of phenylephine (Phe in rings with endothelium. During the tonic phase of the contraction, the monoterpenes (10-8 - 10-3, cumulatively were added to the organ bath. The extent of relaxation was expressed as the percentage of Phe-induced contraction. Results The results from the present study showed that both oxygenated terpenes (rotundifolone, (+-limonene epoxide, pulegone epoxide, carvone epoxide, and (+-pulegone and non-oxygenated terpene ((+-limonene exhibit relaxation activity. The absence of an oxygenated molecular structure was not a critical requirement for the molecule to be bioactive. Also it was found that the position of ketone and epoxide groups in the monoterpene structures influence the vasorelaxant potency and efficacy. Major conclusion The results suggest that the presence of functional groups in the chemical structure of rotundifolone is not essential for its vasorelaxant activity.

  11. Feedbacks Between Soil Structure and Microbial Activities in Soil

    Science.gov (United States)

    Bailey, V. L.; Smith, A. P.; Fansler, S.; Varga, T.; Kemner, K. M.; McCue, L. A.

    2017-12-01

    Soil structure provides the physical framework for soil microbial habitats. The connectivity and size distribution of soil pores controls the microbial access to nutrient resources for growth and metabolism. Thus, a crucial component of soil research is how a soil's three-dimensional structure and organization influences its biological potential on a multitude of spatial and temporal scales. In an effort to understand microbial processes at scale more consistent with a microbial community, we have used soil aggregates as discrete units of soil microbial habitats. Our research has shown that mean pore diameter (x-ray computed tomography) of soil aggregates varies with the aggregate diameter itself. Analyzing both the bacterial composition (16S) and enzyme activities of individual aggregates showed significant differences in the relative abundances of key members the microbial communities associated with high enzyme activities compared to those with low activities, even though we observed no differences in the size of the biomass, nor in the overall richness or diversity of these communities. We hypothesize that resources and substrates have stimulated key populations in the aggregates identified as highly active, and as such, we conducted further research that explored how such key populations (i.e. fungal or bacterial dominated populations) alter pathways of C accumulation in aggregate size domains and microbial C utilization. Fungi support and stabilize soil structure through both physical and chemical effects of their hyphal networks. In contrast, bacterial-dominated communities are purported to facilitate micro- and fine aggregate stabilization. Here we quantify the direct effects fungal versus bacterial dominated communities on aggregate formation (both the rate of aggregation and the quality, quantity and distribution of SOC contained within aggregates). A quantitative understanding of the different mechanisms through which fungi or bacteria shape aggregate

  12. 3D OCT imaging in clinical settings: toward quantitative measurements of retinal structures

    Science.gov (United States)

    Zawadzki, Robert J.; Fuller, Alfred R.; Zhao, Mingtao; Wiley, David F.; Choi, Stacey S.; Bower, Bradley A.; Hamann, Bernd; Izatt, Joseph A.; Werner, John S.

    2006-02-01

    The acquisition speed of current FD-OCT (Fourier Domain - Optical Coherence Tomography) instruments allows rapid screening of three-dimensional (3D) volumes of human retinas in clinical settings. To take advantage of this ability requires software used by physicians to be capable of displaying and accessing volumetric data as well as supporting post processing in order to access important quantitative information such as thickness maps and segmented volumes. We describe our clinical FD-OCT system used to acquire 3D data from the human retina over the macula and optic nerve head. B-scans are registered to remove motion artifacts and post-processed with customized 3D visualization and analysis software. Our analysis software includes standard 3D visualization techniques along with a machine learning support vector machine (SVM) algorithm that allows a user to semi-automatically segment different retinal structures and layers. Our program makes possible measurements of the retinal layer thickness as well as volumes of structures of interest, despite the presence of noise and structural deformations associated with retinal pathology. Our software has been tested successfully in clinical settings for its efficacy in assessing 3D retinal structures in healthy as well as diseased cases. Our tool facilitates diagnosis and treatment monitoring of retinal diseases.

  13. The use of Latin terminology in medical case reports: quantitative, structural, and thematic analysis.

    Science.gov (United States)

    Lysanets, Yuliia V; Bieliaieva, Olena M

    2018-02-23

    This paper focuses on the prevalence of Latin terms and terminological collocations in the issues of Journal of Medical Case Reports (February 2007-August 2017) and discusses the role of Latin terminology in the contemporary process of writing medical case reports. The objective of the research is to study the frequency of using Latin terminology in English-language medical case reports, thus providing relevant guidelines for medical professionals who deal with this genre and drawing their attention to the peculiarities of using Latin in case reports. The selected medical case reports are considered, using methods of quantitative examination and structural, narrative, and contextual analyses. We developed structural and thematic typologies of Latin terms and expressions, and we conducted a quantitative analysis that enabled us to observe the tendencies in using these lexical units in medical case reports. The research revealed that the use of Latin fully complies with the communicative strategies of medical case reports as a genre. Owing to the fact that Latin medical lexis is internationally adopted and understood worldwide, it promotes the conciseness of medical case reports, as well as contributes to their narrative style and educational intentions. The adequate use of Latin terms in medical case reports is an essential prerequisite of effective sharing of one's clinical findings with fellow researchers from all over the world. Therefore, it is highly important to draw students' attention to Latin terms and expressions that are used in medical case reports most frequently. Hence, the analysis of structural, thematic, and contextual features of Latin terms in case reports should be an integral part of curricula at medical universities.

  14. Structural and Quantitative Investigation of Perovskite Pore Filling in Mesoporous Metal Oxides

    Directory of Open Access Journals (Sweden)

    Shany Gamliel

    2016-11-01

    Full Text Available In recent years, hybrid organic–inorganic perovskite light absorbers have attracted much attention in the field of solar cells due to their optoelectronic characteristics that enable high power conversion efficiencies. Perovskite-based solar cells’ efficiency has increased dramatically from 3.8% to more than 20% in just a few years, making them a promising low-cost alternative for photovoltaic applications. The deposition of perovskite into a mesoporous metal oxide is an influential factor affecting solar cell performance. Full coverage and pore filling into the porous metal oxide are important issues in the fabrication of highly-efficient mesoporous perovskite solar cells. In this work, we carry out a structural and quantitative investigation of CH3NH3PbI3 pore filling deposited via sequential two-step deposition into two different mesoporous metal oxides—TiO2 and Al2O3. We avoid using a hole conductor in the perovskite solar cells studied in this work to eliminate undesirable end results. Filling oxide pores with perovskite was characterized by Energy Dispersive X-ray Spectroscopy (EDS in Transmission Electron Microscopy (TEM on cross-sectional focused ion beam (FIB lamellae. Complete pore filling of CH3NH3PbI3 perovskite into the metal oxide pores was observed down to X-depth, showing the presence of Pb and I inside the pores. The observations reported in this work are particularly important for mesoporous Al2O3 perovskite solar cells, as pore filling is essential for the operation of this solar cell structure. This work presents structural and quantitative proof of complete pore filling into mesoporous perovskite-based solar cells, substantiating their high power conversion efficiency.

  15. Genetic programming based quantitative structure-retention relationships for the prediction of Kovats retention indices.

    Science.gov (United States)

    Goel, Purva; Bapat, Sanket; Vyas, Renu; Tambe, Amruta; Tambe, Sanjeev S

    2015-11-13

    The development of quantitative structure-retention relationships (QSRR) aims at constructing an appropriate linear/nonlinear model for the prediction of the retention behavior (such as Kovats retention index) of a solute on a chromatographic column. Commonly, multi-linear regression and artificial neural networks are used in the QSRR development in the gas chromatography (GC). In this study, an artificial intelligence based data-driven modeling formalism, namely genetic programming (GP), has been introduced for the development of quantitative structure based models predicting Kovats retention indices (KRI). The novelty of the GP formalism is that given an example dataset, it searches and optimizes both the form (structure) and the parameters of an appropriate linear/nonlinear data-fitting model. Thus, it is not necessary to pre-specify the form of the data-fitting model in the GP-based modeling. These models are also less complex, simple to understand, and easy to deploy. The effectiveness of GP in constructing QSRRs has been demonstrated by developing models predicting KRIs of light hydrocarbons (case study-I) and adamantane derivatives (case study-II). In each case study, two-, three- and four-descriptor models have been developed using the KRI data available in the literature. The results of these studies clearly indicate that the GP-based models possess an excellent KRI prediction accuracy and generalization capability. Specifically, the best performing four-descriptor models in both the case studies have yielded high (>0.9) values of the coefficient of determination (R(2)) and low values of root mean squared error (RMSE) and mean absolute percent error (MAPE) for training, test and validation set data. The characteristic feature of this study is that it introduces a practical and an effective GP-based method for developing QSRRs in gas chromatography that can be gainfully utilized for developing other types of data-driven models in chromatography science

  16. Activity and structure of calcined coal gangue

    Energy Technology Data Exchange (ETDEWEB)

    Gong Chenchen; Li Dongxu; Wang Xiaojun; Li Zongjin [Nanjing University of Technology, Nanjing (China). College of Materials Science and Engineering

    2007-12-15

    Coal gangue was activated by means of calcination in seven temperature ranges. Systematic research was made about activation mechanism and structural evolution. The glycerin-ethanol method, SEM, MIP and XRD were used to determine the variation of structure and activation of coal gangue during calcination. The experimental results show that because of heat treatment in the range of calcination temperatures, mineral composition and microstructure of coal gangue are changed. In addition, its activity is improved. The amount of lime absorbed by the sample calcined at 700{sup o}C is 2-4 times that by uncalcined coal gangue in the course of hydration. When NaOH is added to coal gangue-lime system, the hydration reaction rate of the system is increased and the microstructure of hydrating samples of coal gangue is improved.

  17. Development of an active structure flight experiment

    Science.gov (United States)

    Manning, R. A.; Wyse, R. E.; Schubert, S. R.

    1993-02-01

    The design and development of the Air Force and TRW's Advanced Control Technology Experiment (ACTEX) flight experiment is described in this paper. The overall objective of ACTEX is to provide an active structure trailblazer which will demonstrate the compatibility of active structures with operational spacecraft performance and lifetime measures. At the heart of the experiment is an active tripod driven by a digitally-programmable analog control electronics subsystem. Piezoceramic sensors and actuators embedded in a graphite epoxy host material provide the sensing and actuation mechanism for the active tripod. Low noise ground-programmable electronics provide a virtually unlimited number of control schemes that can be implemented in the space environment. The flight experiment program provides the opportunity to gather performance, reliability, adaptability, and lifetime performance data on vibration suppression hardware for the next generation of DoD and NASA spacecraft.

  18. Quantitative imaging of a non-combusting diesel spray using structured laser illumination planar imaging

    Science.gov (United States)

    Berrocal, E.; Kristensson, E.; Hottenbach, P.; Aldén, M.; Grünefeld, G.

    2012-12-01

    Due to its transient nature, high atomization process, and rapid generation of fine evaporating droplets, diesel sprays have been, and still remain, one of the most challenging sprays to be fully analyzed and understood by means of non-intrusive diagnostics. The main limitation of laser techniques for quantitative measurements of diesel sprays concerns the detection of the multiple light scattering resulting from the high optical density of such a scattering medium. A second limitation is the extinction of the incident laser radiation as it crosses the spray, as well as the attenuation of the signal which is to be detected. All these issues have strongly motivated, during the past decade, the use of X-ray instead of visible light for dense spray diagnostics. However, we demonstrate in this paper that based on an affordable Nd:YAG laser system, structured laser illumination planar imaging (SLIPI) can provide accurate quantitative description of a non-reacting diesel spray injected at 1,100 bar within a room temperature vessel pressurized at 18.6 bar. The technique is used at λ = 355 nm excitation wavelength with 1.0 mol% TMPD dye concentration, for simultaneous LIF/Mie imaging. Furthermore, a novel dual-SLIPI configuration is tested with Mie scattering detection only. The results confirm that a mapping of both the droplet Sauter mean diameter and extinction coefficient can be obtained by such complementary approaches. These new insights are provided in this article at late times after injection start. It is demonstrated that the application of SLIPI to diesel sprays provides valuable quantitative information which was not previously accessible.

  19. The Application of the Photographic Plate to the Quantitative Determination of Activities by Track Counts

    Energy Technology Data Exchange (ETDEWEB)

    Broda, E.

    1946-07-01

    This report was written by E. Broda at the Cavendish Laboratory (Cambridge) in August 1946 and is about the application of the photographic plate to the quantitative determination of activities by track counts. This report includes the experiment description and the discussion of the results and consists of 4 parts: 1) Introduction 2) Estimation of Concentrations 3) The uptake of U in different conditions 4) The upper limits of the fission Cross sections of Bi and Pb. (nowak)

  20. The Application of the Photographic Plate to the Quantitative Determination of Activities by Track Counts

    International Nuclear Information System (INIS)

    Broda, E.

    1946-01-01

    This report was written by E. Broda at the Cavendish Laboratory (Cambridge) in August 1946 and is about the application of the photographic plate to the quantitative determination of activities by track counts. This report includes the experiment description and the discussion of the results and consists of 4 parts: 1) Introduction 2) Estimation of Concentrations 3) The uptake of U in different conditions 4) The upper limits of the fission Cross sections of Bi and Pb. (nowak)

  1. Introducing Anisotropic Minkowski Functionals and Quantitative Anisotropy Measures for Local Structure Analysis in Biomedical Imaging

    Science.gov (United States)

    Wismüller, Axel; De, Titas; Lochmüller, Eva; Eckstein, Felix; Nagarajan, Mahesh B.

    2017-01-01

    The ability of Minkowski Functionals to characterize local structure in different biological tissue types has been demonstrated in a variety of medical image processing tasks. We introduce anisotropic Minkowski Functionals (AMFs) as a novel variant that captures the inherent anisotropy of the underlying gray-level structures. To quantify the anisotropy characterized by our approach, we further introduce a method to compute a quantitative measure motivated by a technique utilized in MR diffusion tensor imaging, namely fractional anisotropy. We showcase the applicability of our method in the research context of characterizing the local structure properties of trabecular bone micro-architecture in the proximal femur as visualized on multi-detector CT. To this end, AMFs were computed locally for each pixel of ROIs extracted from the head, neck and trochanter regions. Fractional anisotropy was then used to quantify the local anisotropy of the trabecular structures found in these ROIs and to compare its distribution in different anatomical regions. Our results suggest a significantly greater concentration of anisotropic trabecular structures in the head and neck regions when compared to the trochanter region (p < 10−4). We also evaluated the ability of such AMFs to predict bone strength in the femoral head of proximal femur specimens obtained from 50 donors. Our results suggest that such AMFs, when used in conjunction with multi-regression models, can outperform more conventional features such as BMD in predicting failure load. We conclude that such anisotropic Minkowski Functionals can capture valuable information regarding directional attributes of local structure, which may be useful in a wide scope of biomedical imaging applications. PMID:29170580

  2. Nanoscale Structure of Type I Collagen Fibrils: Quantitative Measurement of D-spacing

    Science.gov (United States)

    Erickson, Blake; Fang, Ming; Wallace, Joseph M.; Orr, Bradford G.; Les, Clifford M.; Holl, Mark M. Banaszak

    2012-01-01

    This paper details a quantitative method to measure the D-periodic spacing of Type I collagen fibrils using Atomic Force Microscopy coupled with analysis using a 2D Fast Fourier Transform approach. Instrument calibration, data sampling and data analysis are all discussed and comparisons of the data to the complementary methods of electron microscopy and X-ray scattering are made. Examples of the application of this new approach to the analysis of Type I collagen morphology in disease models of estrogen depletion and Osteogenesis Imperfecta are provided. We demonstrate that it is the D-spacing distribution, not the D-spacing mean, that showed statistically significant differences in estrogen depletion associated with early stage Osteoporosis and Osteogenesis Imperfecta. The ability to quantitatively characterize nanoscale morphological features of Type I collagen fibrils will provide important structural information regarding Type I collagen in many research areas, including tissue aging and disease, tissue engineering, and gene knock out studies. Furthermore, we also envision potential clinical applications including evaluation of tissue collagen integrity under the impact of diseases or drug treatments. PMID:23027700

  3. Normalization of Reverse Transcription Quantitative PCR Data During Ageing in Distinct Cerebral Structures.

    Science.gov (United States)

    Bruckert, G; Vivien, D; Docagne, F; Roussel, B D

    2016-04-01

    Reverse transcription quantitative-polymerase chain reaction (RT-qPCR) has become a routine method in many laboratories. Normalization of data from experimental conditions is critical for data processing and is usually achieved by the use of a single reference gene. Nevertheless, as pointed by the Minimum Information for Publication of Quantitative Real-Time PCR Experiments (MIQE) guidelines, several reference genes should be used for reliable normalization. Ageing is a physiological process that results in a decline of many expressed genes. Reliable normalization of RT-qPCR data becomes crucial when studying ageing. Here, we propose a RT-qPCR study from four mouse brain regions (cortex, hippocampus, striatum and cerebellum) at different ages (from 8 weeks to 22 months) in which we studied the expression of nine commonly used reference genes. With the use of two different algorithms, we found that all brain structures need at least two genes for a good normalization step. We propose specific pairs of gene for efficient data normalization in the four brain regions studied. These results underline the importance of reliable reference genes for specific brain regions in ageing.

  4. Adsorption of s-triazines onto polybenzimidazole: A quantitative structure-property relationship investigation

    Energy Technology Data Exchange (ETDEWEB)

    D' Archivio, Angelo Antonio, E-mail: angeloantonio.darchivio@univaq.it [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi dell' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy); Incani, Angela; Mazzeo, Pietro; Ruggieri, Fabrizio [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi dell' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy)

    2009-09-21

    The adsorption of 25 symmetric triazines (s-triazines) on polybenzimidazole (PBI) beads is investigated under equilibrium (batch) conditions. The observed adsorption isotherms of the selected compounds are accurately described by the Freundlich model, while the agreement between the Langmuir model and the experimental data is moderately worse, which seems to reflect the heterogeneous meso- and micro-porosity of PBI and polydispersion in the interaction mechanism. Methylthio- and methoxytriazines exhibit a greater adsorption tendency as compared with chlorotriazines, moreover, progressive dealkylation of amino groups results in a progressive increase of triazine uptake on PBI. Based on these evidences, the adsorption mechanism seems to be governed by a combination of {pi}-{pi} and hydrogen-bonding interactions. Genetic algorithm (GA) variable selection and multilinear regression (MLR) are combined in order to describe the effect of triazine structure on the extraction performance of PBI according to the quantitative structure-property relationship (QSPR) method. q{sub max}, the amount of triazine adsorbed per weight unit of PBI assuming homogeneous monolayer (Langmuir) mechanism, exhibits a great variability within the set of investigated triazines and is the quantity here modelled by QSPR. On the other hand, the Freundlich constant, K{sub F}, which expresses the adsorption efficiency under multilayer heterogeneous conditions, even if markedly increases passing from chloro- to methylthio- or methoxytriazines, is less noticeably affected by the fine details of the adsorbate structure, as the number or nature of alkyl fragments bound to the amino groups. To quantitatively relate q{sub max} with the triazine structure GA-MLR analysis is performed on the set of 1664 theoretical molecular descriptors provided by the software Dragon. Finally, a four-dimensional QSPR model is selected based on leave-one-out cross-validation and its prediction ability is further tested on

  5. Adsorption of s-triazines onto polybenzimidazole: A quantitative structure-property relationship investigation

    International Nuclear Information System (INIS)

    D'Archivio, Angelo Antonio; Incani, Angela; Mazzeo, Pietro; Ruggieri, Fabrizio

    2009-01-01

    The adsorption of 25 symmetric triazines (s-triazines) on polybenzimidazole (PBI) beads is investigated under equilibrium (batch) conditions. The observed adsorption isotherms of the selected compounds are accurately described by the Freundlich model, while the agreement between the Langmuir model and the experimental data is moderately worse, which seems to reflect the heterogeneous meso- and micro-porosity of PBI and polydispersion in the interaction mechanism. Methylthio- and methoxytriazines exhibit a greater adsorption tendency as compared with chlorotriazines, moreover, progressive dealkylation of amino groups results in a progressive increase of triazine uptake on PBI. Based on these evidences, the adsorption mechanism seems to be governed by a combination of π-π and hydrogen-bonding interactions. Genetic algorithm (GA) variable selection and multilinear regression (MLR) are combined in order to describe the effect of triazine structure on the extraction performance of PBI according to the quantitative structure-property relationship (QSPR) method. q max , the amount of triazine adsorbed per weight unit of PBI assuming homogeneous monolayer (Langmuir) mechanism, exhibits a great variability within the set of investigated triazines and is the quantity here modelled by QSPR. On the other hand, the Freundlich constant, K F , which expresses the adsorption efficiency under multilayer heterogeneous conditions, even if markedly increases passing from chloro- to methylthio- or methoxytriazines, is less noticeably affected by the fine details of the adsorbate structure, as the number or nature of alkyl fragments bound to the amino groups. To quantitatively relate q max with the triazine structure GA-MLR analysis is performed on the set of 1664 theoretical molecular descriptors provided by the software Dragon. Finally, a four-dimensional QSPR model is selected based on leave-one-out cross-validation and its prediction ability is further tested on four

  6. Relationship between electronic structure and radioprotective activity of some indazoles

    International Nuclear Information System (INIS)

    Sokolov, Yu.A.

    2000-01-01

    The quantum-chemical study of electronic structure of 29 indasoles with complete optimization of geometry and search of quantitative link between the established characteristics and radioprotective activity (RPA) was carried out through the MNDO method with application of multiple linear and nonlinear regression analysis and the basic component method. The equations of correlation relationship between the RPA and electronic characteristics are presented. 10 indasole structures, the forecasted RPA values whereof (survival rate, %) equal 50% and above, are selected. The statistic significance of the obtained correlation equations and their regression coefficients make it possible to conclude, that the established relationships are not accidental and are prospective for forecasting RPA of other close compounds of the indasole series [ru

  7. Antiplasmodial Activity, Cytotoxicity and Structure-Activity Relationship Study of Cyclopeptide Alkaloids

    Directory of Open Access Journals (Sweden)

    Emmy Tuenter

    2017-02-01

    Full Text Available Cyclopeptide alkaloids are polyamidic, macrocyclic compounds, containing a 13-, 14-, or 15-membered ring. The ring system consists of a hydroxystyrylamine moiety, an amino acid, and a β-hydroxy amino acid; attached to the ring is a side chain, comprised of one or two more amino acid moieties. In vitro antiplasmodial activity was shown before for several compounds belonging to this class, and in this paper the antiplasmodial and cytotoxic activities of ten more cyclopeptide alkaloids are reported. Combining these results and the IC50 values that were reported by our group previously, a library consisting of 19 cyclopeptide alkaloids was created. A qualitative SAR (structure-activity relationship study indicated that a 13-membered macrocyclic ring is preferable over a 14-membered one. Furthermore, the presence of a β-hydroxy proline moiety could correlate with higher antiplasmodial activity, and methoxylation (or, to a lesser extent, hydroxylation of the styrylamine moiety could be important for displaying antiplasmodial activity. In addition, QSAR (quantitative structure-activity relationship models were developed, using PLS (partial least squares regression and MLR (multiple linear regression. On the one hand, these models allow for the indication of the most important descriptors (molecular properties responsible for the antiplasmodial activity. Additionally, predictions made for interesting structures did not contradict the expectations raised in the qualitative SAR study.

  8. 3D monitoring of active tectonic structures

    Czech Academy of Sciences Publication Activity Database

    Stemberk, Josef; Košťák, Blahoslav; Vilímek, V.

    2003-01-01

    Roč. 36, 1-2 (2003), s. 103-112 ISSN 0264-3707 R&D Projects: GA MŠk OC 625.10 Institutional research plan: CEZ:AV0Z3046908 Keywords : tectonics * monitoring * active structures Subject RIV: DB - Geology ; Mineralogy Impact factor: 0.754, year: 2003

  9. Designing complex systems - a structured activity

    NARCIS (Netherlands)

    van der Veer, Gerrit C.; van Vliet, Johannes C.; Lenting, Bert; Olson, Gary M.; Schuon, Sue

    1995-01-01

    This paper concerns the development of complex systems from the point of view of design as a structure of activities, related both to the clients and the users. Several modeling approaches will be adopted for different aspects of design, and several views on design will be integrated. The proposed

  10. The use of semi-structured interviews for collection of qualitative and quantitative data in hydrological studies

    Science.gov (United States)

    O'Keeffe, Jimmy; Buytaert, Wouter; Mijic, Ana; Brozovic, Nicholas

    2015-04-01

    To build an accurate, robust understanding of the environment, it is important to not only collect information describing its physical characteristics, but also the drivers which influence it. As environmental change, from increasing CO2 levels to decreasing water levels, is often heavily influenced by human activity, gathering information on anthropogenic as well as environmental variables is extremely important. This can mean collecting qualitative, as well as quantitative information. In reality studies are often bound by financial and time constraints, limiting the depth and detail of the research. It is up to the researcher to determine what the best methodology to answer the research questions is likely to be. Here we present a methodology of collecting qualitative and quantitative information in tandem for hydrological studies through the use of semi-structured interviews. This is applied to a case study in two districts of Uttar Pradesh, North India, one of the most intensely irrigated areas of the world. Here, decreasing water levels exacerbated by unchecked water abstraction, an expanding population and government subsidies, have put the long term resilience of the farming population in doubt. Through random selection of study locations, combined with convenience sampling of the participants therein, we show how the data collected can provide valuable insight into the drivers which have led to the current water scenario. We also show how reliable quantitative information can, using the same methodology, be effectively and efficiently extracted for modelling purposes, which along with developing an understanding of the characteristics of the environment is vital in coming up with realistic and sustainable solutions for water resource management in the future.

  11. Quantitative analysis of the chromatin of lymphocytes: an assay on comparative structuralism.

    Science.gov (United States)

    Meyer, F

    1980-01-01

    With 26 letters we can form all the words we use, and with a few words it is possible to form an infinite number of different meaningful sentences. In our case, the letters will be a few simple neighborhood image transformations and area measurements. The paper shows how, by iterating these transformations, it is possible to obtain a good quantitative description of the nuclear structure of Feulgen-stained lymphocytes (CLL and normal). The fact that we restricted ourselves to a small number of image transformations made it possible to construct an image analysis system (TAS) able to do these transformations very quickly. We will see, successively, how to segment the nucleus itself, the chromatin, and the interchromatinic channels, how openings and closings lead to size and spatial distribution curves, and how skeletons may be used for measuring the lengths of interchromatinic channels.

  12. Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point.

    Science.gov (United States)

    Dearden, John C

    2003-08-01

    Boiling point, vapor pressure, and melting point are important physicochemical properties in the modeling of the distribution and fate of chemicals in the environment. However, such data often are not available, and therefore must be estimated. Over the years, many attempts have been made to calculate boiling points, vapor pressures, and melting points by using quantitative structure-property relationships, and this review examines and discusses the work published in this area, and concentrates particularly on recent studies. A number of software programs are commercially available for the calculation of boiling point, vapor pressure, and melting point, and these have been tested for their predictive ability with a test set of 100 organic chemicals.

  13. Quantitative methods for structural characterization of proteins based on deep UV resonance Raman spectroscopy.

    Science.gov (United States)

    Shashilov, Victor A; Sikirzhytski, Vitali; Popova, Ludmila A; Lednev, Igor K

    2010-09-01

    Here we report on novel quantitative approaches for protein structural characterization using deep UV resonance Raman (DUVRR) spectroscopy. Specifically, we propose a new method combining hydrogen-deuterium (HD) exchange and Bayesian source separation for extracting the DUVRR signatures of various structural elements of aggregated proteins including the cross-beta core and unordered parts of amyloid fibrils. The proposed method is demonstrated using the set of DUVRR spectra of hen egg white lysozyme acquired at various stages of HD exchange. Prior information about the concentration matrix and the spectral features of the individual components was incorporated into the Bayesian equation to eliminate the ill-conditioning of the problem caused by 100% correlation of the concentration profiles of protonated and deuterated species. Secondary structure fractions obtained by partial least squares (PLS) and least squares support vector machines (LS-SVMs) were used as the initial guess for the Bayessian source separation. Advantages of the PLS and LS-SVMs methods over the classical least squares calibration (CLSC) are discussed and illustrated using the DUVRR data of the prion protein in its native and aggregated forms. Copyright (c) 2010 Elsevier Inc. All rights reserved.

  14. Quantitative computed tomography derived structural geometric accuracy using custom built anthropometric phantom of the proximal femur

    International Nuclear Information System (INIS)

    Khoo, B.C.C.; Price, R.; Hicks, N.

    2011-01-01

    Full text: Material and structural properties influence bone strength. Structural strength may be determined through imaging methods, though currently there is no commercially available phantom to assess structural geometrical (SG) accuracy. This paper describes the design of an anthropometric SG phantom of the proximal femur and the performance testing on quantitative computed tomography (QCT) derived SG outcomes. Aims of study were to determine accuracy of QCT-derived SG outcomes and its effects from kYp. The phantom consists of three basic components; femoral head, a modular and interchangeable neck insert and shaft. The interchangeable neck modules were designed with different cortical thickness and shape. QCT scans were performed with Mindways QA (Mindways Software Inc., USA) phantom, then with anthropometric phantom in water bath together with Mindways calibration phantom. All QCT scans were done on Philips 64 MDCT (Philips Healthcare, USA). Three neck modules were selected and scanned. Each neck module was repeated scanned five times at 120 mAs, 0.67 mm slice thickness and 0.33 mm increment and at 80, 120 and 140 kYps. SG parameters analysed included bone mineral density(aBMD) and outer-diameter (OD).

  15. Quantitative magnetometry analysis and structural characterization of multisegmented cobalt–nickel nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Cantu-Valle, Jesus [Department of Physics and Astronomy, University of Texas at San Antonio, One UTSA Circle, San Antonio, TX 78249 (United States); Díaz Barriga-Castro, Enrique [Centro de Investigación de Ciencias Físico Matemáticas/Facultad de Ciencias Físico Matemáticas, Universidad Autónoma de Nuevo León, Pedro de Alba s/n, San Nicolás de Los Garza, Nuevo León 66450 (Mexico); Vega, Víctor; García, Javier [Departamento de Física, Universidad de Oviedo, Calvo Sotelo s/n, Oviedo 33007 (Spain); Mendoza-Reséndez, Raquel [Facultad de Ingeniería Mecánica y Eléctrica. Universidad Autónoma de Nuevo León, Pedro de Alba s/n, San Nicolás de Los Garza, Nuevo León 66450 (Mexico); Luna, Carlos [Centro de Investigación de Ciencias Físico Matemáticas/Facultad de Ciencias Físico Matemáticas, Universidad Autónoma de Nuevo León, Pedro de Alba s/n, San Nicolás de Los Garza, Nuevo León 66450 (Mexico); Manuel Prida, Víctor [Departamento de Física, Universidad de Oviedo, Calvo Sotelo s/n, Oviedo 33007 (Spain); and others

    2015-04-01

    Understanding and measuring the magnetic properties of an individual nanowire and their relationship with crystalline structure and geometry are of scientific and technological great interest. In this work, we report the localized study of the magnetic flux distribution and the undisturbed magnetization of a single ferromagnetic nanowire that poses a bar-code like structure using off-axis electron holography (EH) under Lorentz conditions. The nanowires were grown by template-assisted electrodeposition, using AAO templates. Electron holography allows the visualization of the magnetic flux distribution within and surroundings as well as its quantification. The magnetic analysis performed at individual nanowires was correlated with the chemical composition and crystalline orientation of the nanowires. - Highlights: • The structure-magnetic property relationship of CoNi nanowires is determined. • Off axis electron holography for the magnetic nanowires is used for the analysis. • The magnetization is quantitatively obtained from the retrieved phase images. • These results lead to a better comprehension of the magneto-crystalline phenomena.

  16. Quantitative magnetometry analysis and structural characterization of multisegmented cobalt–nickel nanowires

    International Nuclear Information System (INIS)

    Cantu-Valle, Jesus; Díaz Barriga-Castro, Enrique; Vega, Víctor; García, Javier; Mendoza-Reséndez, Raquel; Luna, Carlos; Manuel Prida, Víctor

    2015-01-01

    Understanding and measuring the magnetic properties of an individual nanowire and their relationship with crystalline structure and geometry are of scientific and technological great interest. In this work, we report the localized study of the magnetic flux distribution and the undisturbed magnetization of a single ferromagnetic nanowire that poses a bar-code like structure using off-axis electron holography (EH) under Lorentz conditions. The nanowires were grown by template-assisted electrodeposition, using AAO templates. Electron holography allows the visualization of the magnetic flux distribution within and surroundings as well as its quantification. The magnetic analysis performed at individual nanowires was correlated with the chemical composition and crystalline orientation of the nanowires. - Highlights: • The structure-magnetic property relationship of CoNi nanowires is determined. • Off axis electron holography for the magnetic nanowires is used for the analysis. • The magnetization is quantitatively obtained from the retrieved phase images. • These results lead to a better comprehension of the magneto-crystalline phenomena

  17. Finding Biomass Degrading Enzymes Through an Activity-Correlated Quantitative Proteomics Platform (ACPP)

    Science.gov (United States)

    Ma, Hongyan; Delafield, Daniel G.; Wang, Zhe; You, Jianlan; Wu, Si

    2017-04-01

    The microbial secretome, known as a pool of biomass (i.e., plant-based materials) degrading enzymes, can be utilized to discover industrial enzyme candidates for biofuel production. Proteomics approaches have been applied to discover novel enzyme candidates through comparing protein expression profiles with enzyme activity of the whole secretome under different growth conditions. However, the activity measurement of each enzyme candidate is needed for confident "active" enzyme assignments, which remains to be elucidated. To address this challenge, we have developed an Activity-Correlated Quantitative Proteomics Platform (ACPP) that systematically correlates protein-level enzymatic activity patterns and protein elution profiles using a label-free quantitative proteomics approach. The ACPP optimized a high performance anion exchange separation for efficiently fractionating complex protein samples while preserving enzymatic activities. The detected enzymatic activity patterns in sequential fractions using microplate-based assays were cross-correlated with protein elution profiles using a customized pattern-matching algorithm with a correlation R-score. The ACPP has been successfully applied to the identification of two types of "active" biomass-degrading enzymes (i.e., starch hydrolysis enzymes and cellulose hydrolysis enzymes) from Aspergillus niger secretome in a multiplexed fashion. By determining protein elution profiles of 156 proteins in A. niger secretome, we confidently identified the 1,4-α-glucosidase as the major "active" starch hydrolysis enzyme (R = 0.96) and the endoglucanase as the major "active" cellulose hydrolysis enzyme (R = 0.97). The results demonstrated that the ACPP facilitated the discovery of bioactive enzymes from complex protein samples in a high-throughput, multiplexing, and untargeted fashion.

  18. Quantitative image analysis reveals distinct structural transitions during aging in Caenorhabditis elegans tissues.

    Directory of Open Access Journals (Sweden)

    Josiah Johnston

    2008-07-01

    Full Text Available Aging is associated with functional and structural declines in many body systems, even in the absence of underlying disease. In particular, skeletal muscles experience severe declines during aging, a phenomenon termed sarcopenia. Despite the high incidence and severity of sarcopenia, little is known about contributing factors and development. Many studies focus on functional aspects of aging-related tissue decline, while structural details remain understudied. Traditional approaches for quantifying structural changes have assessed individual markers at discrete intervals. Such approaches are inadequate for the complex changes associated with aging. An alternative is to consider changes in overall morphology rather than in specific markers. We have used this approach to quantitatively track tissue architecture during adulthood and aging in the C. elegans pharynx, the neuromuscular feeding organ. Using pattern recognition to analyze aged-grouped pharynx images, we identified discrete step-wise transitions between distinct morphologies. The morphology state transitions were maintained in mutants with pharynx neurotransmission defects, although the pace of the transitions was altered. Longitudinal measurements of pharynx function identified a predictive relationship between mid-life pharynx morphology and function at later ages. These studies demonstrate for the first time that adult tissues undergo distinct structural transitions reflecting postdevelopmental events. The processes that underlie these architectural changes may contribute to increased disease risk during aging, and may be targets for factors that alter the aging rate. This work further demonstrates that pattern analysis of an image series offers a novel and generally accessible approach for quantifying morphological changes and identifying structural biomarkers.

  19. Quantitative analysis of satellite structures in XPS spectra of gold and silver

    Energy Technology Data Exchange (ETDEWEB)

    Pauly, N., E-mail: nipauly@ulb.ac.be [Université libre de Bruxelles, Service de Métrologie Nucléaire (CP 165/84), 50 av. F. D. Roosevelt, B-1050 Brussels (Belgium); Yubero, F. [Instituto de Ciencia de Materiales de Sevilla, Univ. Sevilla – CSIC, av. Américo Vespucio 49, E-41092 Sevilla (Spain); Tougaard, S. [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M (Denmark)

    2016-10-15

    Highlights: • Accurate determination of the energy loss functions for Au and Ag. • Calculation of effective inelastic electron scattering cross sections for Au and Ag. • Convolution of these cross sections with varying model primary spectra F(E). • Variation of F(E) until a good agreement with experimental XPS spectra is reached. • Quantitative determination of Au 4f and Ag 3d characteristics. - Abstract: Identification of specific chemical states and local electronic environments at surfaces by X-ray photoelectron spectroscopy (XPS) is often difficult because it is not straightforward to quantitatively interpret the shape and intensity of shake-up structures that originate from the photoexcitation process. Indeed the shape and intensity of measured XPS structures are strongly affected by both extrinsic excitations due to electron transport out of the surface and intrinsic excitations induced by the sudden creation of the static core hole. These processes must be taken into account to quantitatively extract, from experimental XPS, the primary excitation spectrum of the considered transition which includes all effects that are part of the initial photo-excitation process, i.e. lifetime broadening, spin–orbit coupling, and multiplet splitting. It was previously shown [N. Pauly, S. Tougaard, F. Yubero, Surf. Sci. 620 (2014) 17] that both extrinsic and intrinsic excitations could be included in an effective energy-differential inelastic electron scattering cross section for XPS which is then convoluted with the primary excitation spectrum to model the full XPS spectrum. This method can thus be applied to determine the primary excitation spectrum from any XPS spectrum. We use this approach in the present paper to determine the Au 4f and Ag 3d photoemission spectra from pure metals. We observe that characteristic energy loss features of the XPS spectra are not only due to photoelectron energy losses. We thus prove the existence of a double shake-up process

  20. Ab initio structure determination and quantitative disorder analysis on nanoparticles by electron diffraction tomography.

    Science.gov (United States)

    Krysiak, Yaşar; Barton, Bastian; Marler, Bernd; Neder, Reinhard B; Kolb, Ute

    2018-03-01

    Nanoscaled porous materials such as zeolites have attracted substantial attention in industry due to their catalytic activity, and their performance in sorption and separation processes. In order to understand the properties of such materials, current research focuses increasingly on the determination of structural features beyond the averaged crystal structure. Small particle sizes, various types of disorder and intergrown structures render the description of structures at atomic level by standard crystallographic methods difficult. This paper reports the characterization of a strongly disordered zeolite structure, using a combination of electron exit-wave reconstruction, automated diffraction tomography (ADT), crystal disorder modelling and electron diffraction simulations. Zeolite beta was chosen for a proof-of-principle study of the techniques, because it consists of two different intergrown polymorphs that are built from identical layer types but with different stacking sequences. Imaging of the projected inner Coulomb potential of zeolite beta crystals shows the intergrowth of the polymorphs BEA and BEB. The structures of BEA as well as BEB could be extracted from one single ADT data set using direct methods. A ratio for BEA/BEB = 48:52 was determined by comparison of the reconstructed reciprocal space based on ADT data with simulated electron diffraction data for virtual nanocrystals, built with different ratios of BEA/BEB. In this way, it is demonstrated that this smart interplay of the above-mentioned techniques allows the elaboration of the real structures of functional materials in detail - even if they possess a severely disordered structure.

  1. Comparison of conventional, model-based quantitative planar, and quantitative SPECT image processing methods for organ activity estimation using In-111 agents

    International Nuclear Information System (INIS)

    He, Bin; Frey, Eric C

    2006-01-01

    Accurate quantification of organ radionuclide uptake is important for patient-specific dosimetry. The quantitative accuracy from conventional conjugate view methods is limited by overlap of projections from different organs and background activity, and attenuation and scatter. In this work, we propose and validate a quantitative planar (QPlanar) processing method based on maximum likelihood (ML) estimation of organ activities using 3D organ VOIs and a projector that models the image degrading effects. Both a physical phantom experiment and Monte Carlo simulation (MCS) studies were used to evaluate the new method. In these studies, the accuracies and precisions of organ activity estimates for the QPlanar method were compared with those from conventional planar (CPlanar) processing methods with various corrections for scatter, attenuation and organ overlap, and a quantitative SPECT (QSPECT) processing method. Experimental planar and SPECT projections and registered CT data from an RSD Torso phantom were obtained using a GE Millenium VH/Hawkeye system. The MCS data were obtained from the 3D NCAT phantom with organ activity distributions that modelled the uptake of 111 In ibritumomab tiuxetan. The simulations were performed using parameters appropriate for the same system used in the RSD torso phantom experiment. The organ activity estimates obtained from the CPlanar, QPlanar and QSPECT methods from both experiments were compared. From the results of the MCS experiment, even with ideal organ overlap correction and background subtraction, CPlanar methods provided limited quantitative accuracy. The QPlanar method with accurate modelling of the physical factors increased the quantitative accuracy at the cost of requiring estimates of the organ VOIs in 3D. The accuracy of QPlanar approached that of QSPECT, but required much less acquisition and computation time. Similar results were obtained from the physical phantom experiment. We conclude that the QPlanar method, based

  2. Telomerase Activity Detected by Quantitative Assay in Bladder Carcinoma and Exfoliated Cells in Urine

    Directory of Open Access Journals (Sweden)

    Roberta Fedriga

    2001-01-01

    Full Text Available Early diagnosis is one of the most determining factors for patient survival. The detection of telomerase activity is a potentially promising tool in the diagnosis of bladder and other types of cancer due to the high expression of this enzyme in tumor cells. We carried out a quantitative evaluation of telomerase activity in urine samples in an attempt to determine a cut-off capable of identifying cancer patients. Telomerase activity was quantified by fluorescence TRAP assay in urine from 50 healthy volunteers and in urine and bioptic tumor samples from 56 previously untreated bladder cancer patients and expressed in arbitrary enzymatic units (AEU. Telomerase activity in urine ranged from 0 to 106 AEU (median 0 in healthy donors and from 0 to 282 AEU (median 87 in patients with cancer. A telomerase expression higher than the cut off value determined by receiver operating characteristic (ROC analysis was observed in 78% of cases, regardless of tumor grade and in 71% (15/21 of cases of nonassessable or negative cytology. The quantitative analysis of telomerase activity in urine enabled us to define cut-off values characterized by different sensitivity and specificity. Cytologic and telomerase determination, used sequentially, enabled us to detect about 90% of tumors.

  3. Making College Count: An Examination of Quantitative Reasoning Activities in Higher Education

    Directory of Open Access Journals (Sweden)

    Louis M. Rocconi

    2013-07-01

    Full Text Available Findings from national studies along with more frequent calls from those who employ college graduates suggest an urgent need for colleges and universities to increase opportunities for students to develop quantitative reasoning (QR skills. To address this issue, the current study examines the relationship between the frequency of QR activities during college and student and institutional characteristics, as well as whether students at institutions with an emphasis on QR (at least one QR course requirement for all students report more QR activity. Results show that gender, race-ethnicity, major, full-time status, first-generation status, age, institutional enrollment size, and institutional control are related to the frequency of QR activities. Findings also suggest that such activities are indeed more common among institutions that emphasize QR.

  4. Microfluorometric mithramycin assay for quantitating the effects of immunotoxicants on lymphocyte activation

    International Nuclear Information System (INIS)

    Quattrone, A.J.; Ranney, D.F.

    1981-01-01

    A semiautomated, microfluorometric assay has been developed for the detection of toxicant-induced changes in lymphocyte DNA content at standard intervals after mitogen activation. DNA is quantitated by solubilizing the cells and determining the fluorescence enhancement that results from formation of the highly specific mithramycin:DNA adduct. The limit of detection is 0.21 μg (30,000 resting cell equivalents) per microliter well. Correlation with the less sensitive, nonautomatable, diphenylamine DNA assay give a correlation coefficient r = 0.91. Prototype substances representative of true immunotoxicants (prostaglandin E 2 ) and common interfering substances (thymidine at 14 M) have been tested. The latter substance produces false positive results in the standard [ 3 H] thymidine assay. The mithramycin assay does not inappropriately detect this interfering substance. It has the characteristics of a highly specific, accurate technique of screening and quantitating immunotoxic drugs, agents, and mediators in patient sera and other complex biological fluids

  5. Quantitative structure-retention relationships of flavonoids unraveled by immobilized artificial membrane chromatography.

    Science.gov (United States)

    Santoro, Adriana Leandra; Carrilho, Emanuel; Lanças, Fernando Mauro; Montanari, Carlos Alberto

    2016-06-10

    The pharmacokinetic properties of flavonoids with differing degrees of lipophilicity were investigated using immobilized artificial membranes (IAMs) as the stationary phase in high performance liquid chromatography (HPLC). For each flavonoid compound, we investigated whether the type of column used affected the correlation between the retention factors and the calculated octanol/water partition (log Poct). Three-dimensional (3D) molecular descriptors were calculated from the molecular structure of each compound using i) VolSurf software, ii) the GRID method (computational procedure for determining energetically favorable binding sites in molecules of known structure using a probe for calculating the 3D molecular interaction fields, between the probe and the molecule), and iii) the relationship between partition and molecular structure, analyzed in terms of physicochemical descriptors. The VolSurf built-in Caco-2 model was used to estimate compound permeability. The extent to which the datasets obtained from different columns differ both from each other and from both the calculated log Poct and the predicted permeability in Caco-2 cells was examined by principal component analysis (PCA). The immobilized membrane partition coefficients (kIAM) were analyzed using molecular descriptors in partial least square regression (PLS) and a quantitative structure-retention relationship was generated for the chromatographic retention in the cholesterol column. The cholesterol column provided the best correlation with the permeability predicted by the Caco-2 cell model and a good fit model with great prediction power was obtained for its retention data (R(2)=0.96 and Q(2)=0.85 with four latent variables). Copyright © 2015 Elsevier B.V. All rights reserved.

  6. Metal–organic coordinated multilayer film formation: Quantitative analysis of composition and structure

    Energy Technology Data Exchange (ETDEWEB)

    Benson, Alexandra S.; Elinski, Meagan B.; Ohnsorg, Monica L.; Beaudoin, Christopher K.; Alexander, Kyle A.; Peaslee, Graham F.; DeYoung, Paul A.; Anderson, Mary E., E-mail: meanderson@hope.edu

    2015-09-01

    Metal–organic coordinated multilayers are self-assembled thin films fabricated by alternating solution–phase deposition of bifunctional organic molecules and metal ions. The multilayer film composed of α,ω-mercaptoalkanoic acid and Cu (II) has been the focus of fundamental and applied research with its robust reproducibility and seemingly simple hierarchical architecture. However, internal structure and composition have not been unambiguously established. The composition of films up to thirty layers thick was investigated using Rutherford backscattering spectrometry and particle induced X-ray emission. Findings show these films are copper enriched, elucidating a 2:1 ratio for the ion to molecule complexation at the metal–organic interface. Results also reveal that these films have an average layer density similar to literature values established for a self-assembled monolayer, indicating a robust and stable structure. The surface structures of multilayer films have been characterized by contact angle goniometry, ellipsometry, and scanning probe microscopy. A morphological transition is observed as film thickness increases from the first few foundational layers to films containing five or more layers. Surface roughness analysis quantifies this evolution as the film initially increases in roughness before obtaining a lower roughness comparable to the underlying gold substrate. Quantitative analysis of topographical structure and internal composition for metal–organic coordinated multilayers as a function of number of deposited layers has implications for their incorporation in the fields of photonics and nanolithography. - Highlights: • Layer-by-layer deposition is examined by scanning probe microscopy and ion beam analysis. • Film growth undergoes morphological evolution during foundational layer deposition. • Image analysis quantified surface features such as roughness, grain size, and coverage. • Molecular density of each film layer is found to

  7. Three-dimensional quantitative structure-permeability relationship analysis for a series of inhibitors of rhinovirus replication.

    Science.gov (United States)

    Ekins, S; Durst, G L; Stratford, R E; Thorner, D A; Lewis, R; Loncharich, R J; Wikel, J H

    2001-01-01

    Multiple three-dimensional quantitative structure-activity relationship (3D-QSAR) approaches were applied to predicting passive Caco-2 permeability for a series of 28 inhibitors of rhinovirus replication. Catalyst, genetic function approximation (GFA) with MS-WHIM descriptors, CoMFA, and VolSurf were all used for generating 3D-quantitative structure permeability relationships utilizing a training set of 19 molecules. Each of these approaches was then compared using a test set of nine molecules not present in the training set. Statistical parameters for the test set predictions (r(2) and leave-one-out q(2)) were used to compare the models. It was found that the Catalyst pharmacophore model was the most predictive (test set of predicted versus observed permeability, r(2) = 0.94). This model consisted of a hydrogen bond acceptor, hydrogen bond donor, and ring aromatic feature with a training set correlation of r(2) = 0.83. The CoMFA model consisted of three components with an r(2) value of 0.96 and produced good predictions for the test set (r(2) = 0.84). VolSurf resulted in an r(2) value of 0.76 and good predictions for the test set (r(2) = 0.83). Test set predictions with GFA/WHIM descriptors (r(2) = 0.46) were inferior when compared with the Catalyst, CoMFA, and VolSurf model predictions in this evaluation. In summary it would appear that the 3D techniques have considerable value in predicting passive permeability for a congeneric series of molecules, representing a valuable asset for drug discovery.

  8. Monte Carlo simulations towards semi-quantitative prompt gamma activation imaging

    International Nuclear Information System (INIS)

    Kis, Zoltan; Belgya, Tamas; Szentmiklosi, Laszlo

    2011-01-01

    Numerous non-destructive techniques utilize neutron attenuation, scattering or capture to gain morphological, structural or elemental information about the material under study. However, few attempts have been made so far to use neutron-induced gamma radiation for 3D element mapping. The first ever facility using direct scanning for element imaging was set up at the Budapest Research Reactor. It was shown that the position-sensitive prompt-gamma detection (PGAI) enables us to determine the spatial distribution of major elements. Iterative Monte Carlo simulation technique has also been developed to provide not only qualitative but also semi-quantitative element distribution of a simple object.

  9. Structural Design of HRA Database using generic task for Quantitative Analysis of Human Performance

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Seung Hwan; Kim, Yo Chan; Choi, Sun Yeong; Park, Jin Kyun; Jung Won Dea [KAERI, Daejeon (Korea, Republic of)

    2016-05-15

    This paper describes a design of generic task based HRA database for quantitative analysis of human performance in order to estimate the number of task conductions. The estimation method to get the total task conduction number using direct counting is not easy to realize and maintain its data collection framework. To resolve this problem, this paper suggests an indirect method and a database structure using generic task that enables to estimate the total number of conduction based on instructions of operating procedures of nuclear power plants. In order to reduce human errors, therefore, all information on the human errors taken by operators in the power plant should be systematically collected and examined in its management. Korea Atomic Energy Research Institute (KAERI) is carrying out a research to develop a data collection framework to establish a Human Reliability Analysis (HRA) database that could be employed as technical bases to generate human error probabilities (HEPs) and performance shaping factors (PSFs)]. As a result of the study, the essential table schema was designed to the generic task database which stores generic tasks, procedure lists and task tree structures, and other supporting tables. The number of task conduction based on the operating procedures for HEP estimation was enabled through the generic task database and framework. To verify the framework applicability, case study for the simulated experiments was performed and analyzed using graphic user interfaces developed in this study.

  10. Extracting quantitative structural parameters for disordered polymers from neutron scattering data

    International Nuclear Information System (INIS)

    Rosi-Schwartz, B.; Mitchell, G.R.

    1995-01-01

    The organization of non-crystalline polymeric materials at a local level, namely on a spatial scale between a few and 100 A, is still unclear in many respects. The determination of the local structure in terms of the configuration and conformation of the polymer chain and of the packing characteristics of the chain in the bulk material represents a challenging problem. Data from wide-angle diffraction experiments are very difficult to interpret due to the very large amount of information that they carry, that is the large number of correlations present in the diffraction patterns.We describe new approaches that permit a detailed analysis of the complex neutron diffraction patterns characterizing polymer melts and glasses. The coupling of different computer modelling strategies with neutron scattering data over a wide Q range allows the extraction of detailed quantitative information on the structural arrangements of the materials of interest. Proceeding from modelling routes as diverse as force field calculations, single-chain modelling and reverse Monte Carlo, we show the successes and pitfalls of each approach in describing model systems, which illustrate the need to attack the data analysis problem simultaneously from several fronts. ((orig.))

  11. Quantitative structure-retention relationships of pesticides in reversed-phase high-performance liquid chromatography

    International Nuclear Information System (INIS)

    Aschi, Massimiliano; D'Archivio, Angelo Antonio; Maggi, Maria Anna; Mazzeo, Pietro; Ruggieri, Fabrizio

    2007-01-01

    In this paper, a quantitative structure-retention relationships (QSRR) method is employed to predict the retention behaviour of pesticides in reversed-phase high-performance liquid chromatography (HPLC). A six-parameter nonlinear model is developed by means of a feed-forward artificial neural network (ANN) with back-propagation learning rule. Accurate description of the retention factors of 26 compounds including commonly used insecticides, herbicides and fungicides and some metabolites is successfully achieved. In addition to the acetonitrile content, included to describe composition of the water-acetonitrile mobile phase, the octanol-water partition coefficient (from literature) and four quantum chemical descriptors are considered to account for the effect of solute structure on the retention. These are: the total dipole moment, the mean polarizability, the anisotropy of polarizability and a descriptor of hydrogen bonding ability based on the atomic charges on hydrogen bond donor and acceptor chemical functionalities. The proposed nonlinear QSRR model exhibits a high degree of correlation between observed and computed retention factors and a good predictive performance in wide range of mobile phase composition (40-65%, v/v acetonitrile) that supports its application for the prediction of the chromatographic behaviour of unknown pesticides. A multilinear regression model based on the same six descriptors shows a significantly worse predictive capability

  12. Quantitative structure-retention relationships of pesticides in reversed-phase high-performance liquid chromatography

    Energy Technology Data Exchange (ETDEWEB)

    Aschi, Massimiliano [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy); D' Archivio, Angelo Antonio [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy)]. E-mail: darchivi@univaq.it; Maggi, Maria Anna [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy); Mazzeo, Pietro [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy); Ruggieri, Fabrizio [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy)

    2007-01-23

    In this paper, a quantitative structure-retention relationships (QSRR) method is employed to predict the retention behaviour of pesticides in reversed-phase high-performance liquid chromatography (HPLC). A six-parameter nonlinear model is developed by means of a feed-forward artificial neural network (ANN) with back-propagation learning rule. Accurate description of the retention factors of 26 compounds including commonly used insecticides, herbicides and fungicides and some metabolites is successfully achieved. In addition to the acetonitrile content, included to describe composition of the water-acetonitrile mobile phase, the octanol-water partition coefficient (from literature) and four quantum chemical descriptors are considered to account for the effect of solute structure on the retention. These are: the total dipole moment, the mean polarizability, the anisotropy of polarizability and a descriptor of hydrogen bonding ability based on the atomic charges on hydrogen bond donor and acceptor chemical functionalities. The proposed nonlinear QSRR model exhibits a high degree of correlation between observed and computed retention factors and a good predictive performance in wide range of mobile phase composition (40-65%, v/v acetonitrile) that supports its application for the prediction of the chromatographic behaviour of unknown pesticides. A multilinear regression model based on the same six descriptors shows a significantly worse predictive capability.

  13. Quantitative structure-retention relationship studies with immobilized artificial membrane chromatography II: partial least squares regression.

    Science.gov (United States)

    Li, Jie; Sun, Jin; He, Zhonggui

    2007-01-26

    We aimed to establish quantitative structure-retention relationship (QSRR) with immobilized artificial membrane (IAM) chromatography using easily understood and obtained physicochemical molecular descriptors and to elucidate which descriptors are critical to affect the interaction process between solutes and immobilized phospholipid membranes. The retention indices (logk(IAM)) of 55 structurally diverse drugs were determined on an immobilized artificial membrane column (IAM.PC.DD2) directly or obtained by extrapolation method for highly hydrophobic compounds. Ten simple physicochemical property descriptors (clogP, rings, rotatory bond, hydro-bond counting, etc.) of these drugs were collected and used to establish QSRR and predict the retention data by partial least squares regression (PLSR). Five descriptors, clogP, rotatory bond (RotB), rings, molecular weight (MW) and total surface area (TSA), were reserved by using the Variable Importance for Projection (VIP) values as criterion to build the final PLSR model. An external test set was employed to verify the QSRR based on the training set with the five variables, and QSRR by PLSR exhibited a satisfying predictive ability with R(p)=0.902 and RMSE(p)=0.400. Comparison of coefficients of centered and scaled variables by PLSR demonstrated that, for the descriptors studied, clogP and TSA have the most significant positive effect but the rotatable bond has significant negative effect on drug IAM chromatographic retention.

  14. Multivariate characterisation and quantitative structure-property relationship modelling of nitroaromatic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Joensson, S. [Man-Technology-Environment Research Centre, Department of Natural Sciences, Orebro University, 701 82 Orebro (Sweden)], E-mail: sofie.jonsson@nat.oru.se; Eriksson, L.A. [Department of Natural Sciences and Orebro Life Science Center, Orebro University, 701 82 Orebro (Sweden); Bavel, B. van [Man-Technology-Environment Research Centre, Department of Natural Sciences, Orebro University, 701 82 Orebro (Sweden)

    2008-07-28

    A multivariate model to characterise nitroaromatics and related compounds based on molecular descriptors was calculated. Descriptors were collected from literature and through empirical, semi-empirical and density functional theory-based calculations. Principal components were used to describe the distribution of the compounds in a multidimensional space. Four components described 76% of the variation in the dataset. PC1 separated the compounds due to molecular weight, PC2 separated the different isomers, PC3 arranged the compounds according to different functional groups such as nitrobenzoic acids, nitrobenzenes, nitrotoluenes and nitroesters and PC4 differentiated the compounds containing chlorine from other compounds. Quantitative structure-property relationship models were calculated using partial least squares (PLS) projection to latent structures to predict gas chromatographic (GC) retention times and the distribution between the water phase and air using solid-phase microextraction (SPME). GC retention time was found to be dependent on the presence of polar amine groups, electronic descriptors including highest occupied molecular orbital, dipole moments and the melting point. The model of GC retention time was good, but the precision was not precise enough for practical use. An important environmental parameter was measured using SPME, the distribution between headspace (air) and the water phase. This parameter was mainly dependent on Henry's law constant, vapour pressure, log P, content of hydroxyl groups and atmospheric OH rate constant. The predictive capacity of the model substantially improved when recalculating a model using these five descriptors only.

  15. Characterizing trabecular bone structure for assessing vertebral fracture risk on volumetric quantitative computed tomography

    Science.gov (United States)

    Nagarajan, Mahesh B.; Checefsky, Walter A.; Abidin, Anas Z.; Tsai, Halley; Wang, Xixi; Hobbs, Susan K.; Bauer, Jan S.; Baum, Thomas; Wismüller, Axel

    2015-03-01

    While the proximal femur is preferred for measuring bone mineral density (BMD) in fracture risk estimation, the introduction of volumetric quantitative computed tomography has revealed stronger associations between BMD and spinal fracture status. In this study, we propose to capture properties of trabecular bone structure in spinal vertebrae with advanced second-order statistical features for purposes of fracture risk assessment. For this purpose, axial multi-detector CT (MDCT) images were acquired from 28 spinal vertebrae specimens using a whole-body 256-row CT scanner with a dedicated calibration phantom. A semi-automated method was used to annotate the trabecular compartment in the central vertebral slice with a circular region of interest (ROI) to exclude cortical bone; pixels within were converted to values indicative of BMD. Six second-order statistical features derived from gray-level co-occurrence matrices (GLCM) and the mean BMD within the ROI were then extracted and used in conjunction with a generalized radial basis functions (GRBF) neural network to predict the failure load of the specimens; true failure load was measured through biomechanical testing. Prediction performance was evaluated with a root-mean-square error (RMSE) metric. The best prediction performance was observed with GLCM feature `correlation' (RMSE = 1.02 ± 0.18), which significantly outperformed all other GLCM features (p biomechanical strength prediction in spinal vertebrae can be significantly improved through characterization of trabecular bone structure with GLCM-derived texture features.

  16. Assessing the toxic effects of ethylene glycol ethers using Quantitative Structure Toxicity Relationship models

    International Nuclear Information System (INIS)

    Ruiz, Patricia; Mumtaz, Moiz; Gombar, Vijay

    2011-01-01

    Experimental determination of toxicity profiles consumes a great deal of time, money, and other resources. Consequently, businesses, societies, and regulators strive for reliable alternatives such as Quantitative Structure Toxicity Relationship (QSTR) models to fill gaps in toxicity profiles of compounds of concern to human health. The use of glycol ethers and their health effects have recently attracted the attention of international organizations such as the World Health Organization (WHO). The board members of Concise International Chemical Assessment Documents (CICAD) recently identified inadequate testing as well as gaps in toxicity profiles of ethylene glycol mono-n-alkyl ethers (EGEs). The CICAD board requested the ATSDR Computational Toxicology and Methods Development Laboratory to conduct QSTR assessments of certain specific toxicity endpoints for these chemicals. In order to evaluate the potential health effects of EGEs, CICAD proposed a critical QSTR analysis of the mutagenicity, carcinogenicity, and developmental effects of EGEs and other selected chemicals. We report here results of the application of QSTRs to assess rodent carcinogenicity, mutagenicity, and developmental toxicity of four EGEs: 2-methoxyethanol, 2-ethoxyethanol, 2-propoxyethanol, and 2-butoxyethanol and their metabolites. Neither mutagenicity nor carcinogenicity is indicated for the parent compounds, but these compounds are predicted to be developmental toxicants. The predicted toxicity effects were subjected to reverse QSTR (rQSTR) analysis to identify structural attributes that may be the main drivers of the developmental toxicity potential of these compounds.

  17. Quantitative Structure and Composition of Tropical Forests of Mudumalai Wildlife Sanctuary, Western Ghats, India

    Directory of Open Access Journals (Sweden)

    C. Sudhakar Reddy

    2008-06-01

    Full Text Available The present study deals with the assessment of quantitative structure and floristic composition of tropical forests of Mudumalai Wildlife Sanctuary, Western Ghats, India. Forest structure was analyzed across girth classes and height intervals. Altogether 156 tree species were analyzed. Vegetation type-wise Importance Value Index, Shannon-Weiner index, Simpson index, Margalef’s index and Pielou Index were calculated. The tree stand density varies from 112-406.8 ha-1 with the average basal area of 26.25m2/ha-1. Shannon-Weiner Index (H' ranges from 3.94-4.90. The Simpson Index of dominance varies from 0.86-0.94. The Margalef Species Richness Index varies from 4.61-8.31.The population density of tree species across girth class intervals shows that 65.4% and 36.4% of individuals belong to 30-60 cm gbh. Tree distribution by height class intervals shows that around 28.7% of individuals are in the height class of 20-25m, followed by 24.4% in the height of 15-20m, whereas 3.37% of individuals are in the height class of >30m.

  18. Structural Design of HRA Database using generic task for Quantitative Analysis of Human Performance

    International Nuclear Information System (INIS)

    Kim, Seung Hwan; Kim, Yo Chan; Choi, Sun Yeong; Park, Jin Kyun; Jung Won Dea

    2016-01-01

    This paper describes a design of generic task based HRA database for quantitative analysis of human performance in order to estimate the number of task conductions. The estimation method to get the total task conduction number using direct counting is not easy to realize and maintain its data collection framework. To resolve this problem, this paper suggests an indirect method and a database structure using generic task that enables to estimate the total number of conduction based on instructions of operating procedures of nuclear power plants. In order to reduce human errors, therefore, all information on the human errors taken by operators in the power plant should be systematically collected and examined in its management. Korea Atomic Energy Research Institute (KAERI) is carrying out a research to develop a data collection framework to establish a Human Reliability Analysis (HRA) database that could be employed as technical bases to generate human error probabilities (HEPs) and performance shaping factors (PSFs)]. As a result of the study, the essential table schema was designed to the generic task database which stores generic tasks, procedure lists and task tree structures, and other supporting tables. The number of task conduction based on the operating procedures for HEP estimation was enabled through the generic task database and framework. To verify the framework applicability, case study for the simulated experiments was performed and analyzed using graphic user interfaces developed in this study.

  19. Novel Uses of In Vitro Data to Develop Quantitative Biological Activity Relationship Models for in Vivo Carcinogenicity Prediction.

    Science.gov (United States)

    Pradeep, Prachi; Povinelli, Richard J; Merrill, Stephen J; Bozdag, Serdar; Sem, Daniel S

    2015-04-01

    The availability of large in vitro datasets enables better insight into the mode of action of chemicals and better identification of potential mechanism(s) of toxicity. Several studies have shown that not all in vitro assays can contribute as equal predictors of in vivo carcinogenicity for development of hybrid Quantitative Structure Activity Relationship (QSAR) models. We propose two novel approaches for the use of mechanistically relevant in vitro assay data in the identification of relevant biological descriptors and development of Quantitative Biological Activity Relationship (QBAR) models for carcinogenicity prediction. We demonstrate that in vitro assay data can be used to develop QBAR models for in vivo carcinogenicity prediction via two case studies corroborated with firm scientific rationale. The case studies demonstrate the similarities between QBAR and QSAR modeling in: (i) the selection of relevant descriptors to be used in the machine learning algorithm, and (ii) the development of a computational model that maps chemical or biological descriptors to a toxic endpoint. The results of both the case studies show: (i) improved accuracy and sensitivity which is especially desirable under regulatory requirements, and (ii) overall adherence with the OECD/REACH guidelines. Such mechanism based models can be used along with QSAR models for prediction of mechanistically complex toxic endpoints. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Correlation between Parameters of Calcaneal Quantitative Ultrasound and Hip Structural Analysis in Osteoporotic Fracture Patients.

    Directory of Open Access Journals (Sweden)

    Licheng Zhang

    Full Text Available Calcaneal quantitative ultrasound (QUS, which is used in the evaluation of osteoporosis, is believed to be intimately associated with the characteristics of the proximal femur. However, the specific associations of calcaneal QUS with characteristics of the hip sub-regions remain unclear.A cross-sectional assessment of 53 osteoporotic patients was performed for the skeletal status of the heel and hip.We prospectively enrolled 53 female osteoporotic patients with femoral fractures. Calcaneal QUS, dual energy X-ray absorptiometry (DXA, and hip structural analysis (HSA were performed for each patient. Femoral heads were obtained during the surgery, and principal compressive trabeculae (PCT were extracted by a three-dimensional printing technique-assisted method. Pearson's correlation between QUS measurement with DXA, HSA-derived parameters and Young's modulus were calculated in order to evaluate the specific association of QUS with the parameters for the hip sub-regions, including the femoral neck, trochanteric and Ward's areas, and the femoral shaft, respectively.Significant correlations were found between estimated BMD (Est.BMD and BMD of different sub-regions of proximal femur. However, the correlation coefficient of trochanteric area (r = 0.356, p = 0.009 was higher than that of the neck area (r = 0.297, p = 0.031 and total proximal femur (r = 0.291, p = 0.034. Furthermore, the quantitative ultrasound index (QUI was significantly correlated with the HSA-derived parameters of the trochanteric area (r value: 0.315-0.356, all p<0.05 as well as with the Young's modulus of PCT from the femoral head (r = 0.589, p<0.001.The calcaneal bone had an intimate association with the trochanteric cancellous bone. To a certain extent, the parameters of the calcaneal QUS can reflect the characteristics of the trochanteric area of the proximal hip, although not specifically reflective of those of the femoral neck or shaft.

  1. Theme trends and knowledge structure on choroidal neovascularization: a quantitative and co-word analysis.

    Science.gov (United States)

    Zhao, Fangkun; Shi, Bei; Liu, Ruixin; Zhou, Wenkai; Shi, Dong; Zhang, Jinsong

    2018-04-03

    The distribution pattern and knowledge structure of choroidal neovascularization (CNV) was surveyed based on literatures in PubMed. Published scientific papers about CNV were retrieved from Jan 1st, 2012 to May 31st, 2017. Extracted MeSH terms were analyzed quantitatively by using Bibliographic Item Co-Occurrence Matrix Builder (BICOMB) and high-frequency MeSH terms were identified. Hierarchical cluster analysis was conducted by SPSS 19.0 according to the MeSH term-source article matrix. High-frequency MeSH terms co-occurrence matrix was constructed to support strategic diagram and social network analysis (SNA). According to the searching strategy, all together 2366 papers were included, and the number of annual papers changed slightly from Jan 1st, 2012 to May 31st, 2017. Among all the extracted MeSH terms, 44 high-frequency MeSH terms were identified and hotspots were clustered into 6 categories. In the strategic diagram, clinical drug therapy, pathology and diagnosis related researches of CNV were well developed. In contrast, the metabolism, etiology, complications, prevention and control of CNV in animal models, and genetics related researches of CNV were relatively immature, which offers potential research space for future study. As for the SNA result, the position status of each component was described by the centrality values. The studies on CNV are relatively divergent and the 6 research categories concluded from this study could reflect the publication trends on CNV to some extent. By providing a quantitative bibliometric research across a 5-year span, it could help to depict an overall command of the latest topics and provide some hints for researchers when launching new projects.

  2. Potential application of microfocus X-ray techniques for quantitative analysis of bone structure

    International Nuclear Information System (INIS)

    Takahashi, Kenta

    2006-01-01

    With the progress of micro-focused X-ray computed tomography (micro-CT), it has become possible to evaluate the bone structure quantitatively and three-dimensionally. The advantages of micro-CT are that sample preparations are not required and that it provides not only two-dimensional parameters but also three-dimensional stereological indices. This study was carried out to evaluate the potential application of the micro-focus X-ray techniques for quantitative analysis of the new bone produced inside of a hollow chamber of the experimental titanium miniature implant. Twenty-five male wistar rats (9-weeks of age) received experimental titanium miniature implant that had a hollow chamber inside in the left side of the femur. The rats were sacrificed, then the femurs were excised at 4 weeks or 8 weeks after implantation. Micro-CT analysis was performed on the femur samples and the volume of the new bone induced in the hollow chamber of implant was calculated. Percentages of new bone area on the undecalcified histological slides were also measured, linear regression analysis was carried out. In order to evaluate the correlation between pixel numbers of undecalcified slide specimen and pixel numbers of micro-CT image. New bone formation occurred in experimental titanium miniature implant with a hollow chamber. The volume of new bone was measured by micro CT and the area percentage of new bone area against hollow chamber was calculated on the undecalcified slide. Linear regression analysis showed a high correlation between the pixel numbers of undecalcified slide specimen and pixel numbers of micro-CT image. Consequently, the new bone produced inside of the hollow chamber of the experimental titanium miniature implant could be quantified as three-dimensional stereological by micro-CT and its precision was supported by the high correlation between the measurement by micro-CT and conservative two-dimensional measurement of histological slide. (author)

  3. Structure-activity relationships of bumetanide derivatives

    DEFF Research Database (Denmark)

    Pedersen, Kasper Lykke; Töllner, Kathrin; Römermann, Kerstin

    2015-01-01

    of diuretics such as bumetanide. Bumetanide was discovered by screening ∼5000 3-amino-5-sulfamoylbenzoic acid derivatives, long before NKCC2 was identified in the kidney. Therefore, structure-activity studies on effects of bumetanide derivatives on NKCC2 are not available. EXPERIMENTAL APPROACH: In this study......, the effect of a series of diuretically active bumetanide derivatives was investigated on human NKCC2 variant A (hNKCC2A) expressed in Xenopus laevis oocytes. KEY RESULTS: Bumetanide blocked hNKCC2A transport with an IC50 of 4 μM. There was good correlation between the diuretic potency of bumetanide and its...... of the structural requirements that determine relative potency of loop diuretics on human NKCC2 splice variants, and may lead to the discovery of novel high-ceiling diuretics....

  4. Quantitative analysis of structural variations in corpus callosum in adults with multiple system atrophy (MSA)

    Science.gov (United States)

    Bhattacharya, Debanjali; Sinha, Neelam; Saini, Jitender

    2017-03-01

    Multiple system atrophy (MSA) is a rare, non-curable, progressive neurodegenerative disorder that affects nervous system and movement, poses a considerable diagnostic challenge to medical researchers. Corpus callosum (CC) being the largest white matter structure in brain, enabling inter-hemispheric communication, quantification of callosal atrophy may provide vital information at the earliest possible stages. The main objective is to identify the differences in CC structure for this disease, based on quantitative analysis on the pattern of callosal atrophy. We report results of quantification of structural changes in regional anatomical thickness, area and length of CC between patient-groups with MSA with respect to healthy controls. The method utilizes isolating and parcellating the mid-sagittal CC into 100 segments along the length - measuring the width of each segment. It also measures areas within geometrically defined five callosal compartments of the well-known Witelson, and Hofer-Frahma schemes. For quantification, statistical tests are performed on these different callosal measurements. From the statistical analysis, it is concluded that compared to healthy controls, width is reduced drastically throughout CC for MSA group and as well as changes in area and length are also significant for MSA. The study is further extended to check if any significant difference in thickness is found between the two variations of MSA, Parkinsonian MSA and Cerebellar MSA group, using the same methodology. However area and length of this two sub-MSA group, no substantial difference is obtained. The study is performed on twenty subjects for each control and MSA group, who had T1-weighted MRI.

  5. Quantitation of fibroblast activation protein (FAP-specific protease activity in mouse, baboon and human fluids and organs

    Directory of Open Access Journals (Sweden)

    Fiona M. Keane

    2014-01-01

    Full Text Available The protease fibroblast activation protein (FAP is a specific marker of activated mesenchymal cells in tumour stroma and fibrotic liver. A specific, reliable FAP enzyme assay has been lacking. FAP's unique and restricted cleavage of the post proline bond was exploited to generate a new specific substrate to quantify FAP enzyme activity. This sensitive assay detected no FAP activity in any tissue or fluid of FAP gene knockout mice, thus confirming assay specificity. Circulating FAP activity was ∼20- and 1.3-fold less in baboon than in mouse and human plasma, respectively. Serum and plasma contained comparable FAP activity. In mice, the highest levels of FAP activity were in uterus, pancreas, submaxillary gland and skin, whereas the lowest levels were in brain, prostate, leukocytes and testis. Baboon organs high in FAP activity included skin, epididymis, bladder, colon, adipose tissue, nerve and tongue. FAP activity was greatly elevated in tumours and associated lymph nodes and in fungal-infected skin of unhealthy baboons. FAP activity was 14- to 18-fold greater in cirrhotic than in non-diseased human liver, and circulating FAP activity was almost doubled in alcoholic cirrhosis. Parallel DPP4 measurements concorded with the literature, except for the novel finding of high DPP4 activity in bile. The new FAP enzyme assay is the first to be thoroughly characterised and shows that FAP activity is measurable in most organs and at high levels in some. This new assay is a robust tool for specific quantitation of FAP enzyme activity in both preclinical and clinical samples, particularly liver fibrosis.

  6. Health Impacts of Increased Physical Activity from Changes in Transportation Infrastructure: Quantitative Estimates for Three Communities

    Science.gov (United States)

    2015-01-01

    Recently, two quantitative tools have emerged for predicting the health impacts of projects that change population physical activity: the Health Economic Assessment Tool (HEAT) and Dynamic Modeling for Health Impact Assessment (DYNAMO-HIA). HEAT has been used to support health impact assessments of transportation infrastructure projects, but DYNAMO-HIA has not been previously employed for this purpose nor have the two tools been compared. To demonstrate the use of DYNAMO-HIA for supporting health impact assessments of transportation infrastructure projects, we employed the model in three communities (urban, suburban, and rural) in North Carolina. We also compared DYNAMO-HIA and HEAT predictions in the urban community. Using DYNAMO-HIA, we estimated benefit-cost ratios of 20.2 (95% C.I.: 8.7–30.6), 0.6 (0.3–0.9), and 4.7 (2.1–7.1) for the urban, suburban, and rural projects, respectively. For a 40-year time period, the HEAT predictions of deaths avoided by the urban infrastructure project were three times as high as DYNAMO-HIA's predictions due to HEAT's inability to account for changing population health characteristics over time. Quantitative health impact assessment coupled with economic valuation is a powerful tool for integrating health considerations into transportation decision-making. However, to avoid overestimating benefits, such quantitative HIAs should use dynamic, rather than static, approaches. PMID:26504832

  7. Rapid and Quantitative Assay of Amyloid-Seeding Activity in Human Brains Affected with Prion Diseases.

    Directory of Open Access Journals (Sweden)

    Hanae Takatsuki

    Full Text Available The infectious agents of the transmissible spongiform encephalopathies are composed of amyloidogenic prion protein, PrPSc. Real-time quaking-induced conversion can amplify very small amounts of PrPSc seeds in tissues/body fluids of patients or animals. Using this in vitro PrP-amyloid amplification assay, we quantitated the seeding activity of affected human brains. End-point assay using serially diluted brain homogenates of sporadic Creutzfeldt-Jakob disease patients demonstrated that 50% seeding dose (SD50 is reached approximately 10(10/g brain (values varies 10(8.79-10.63/g. A genetic case (GSS-P102L yielded a similar level of seeding activity in an autopsy brain sample. The range of PrPSc concentrations in the samples, determined by dot-blot assay, was 0.6-5.4 μg/g brain; therefore, we estimated that 1 SD50 unit was equivalent to 0.06-0.27 fg of PrPSc. The SD50 values of the affected brains dropped more than three orders of magnitude after autoclaving at 121°C. This new method for quantitation of human prion activity provides a new way to reduce the risk of iatrogenic prion transmission.

  8. Quantitative monitoring of activity-dependent bulk endocytosis of synaptic vesicle membrane by fluorescent dextran imaging

    Science.gov (United States)

    Clayton, Emma Louise; Cousin, Michael Alan

    2012-01-01

    Activity-dependent bulk endocytosis (ADBE) is the dominant synaptic vesicle (SV) retrieval mode in central nerve terminals during periods of intense neuronal activity. Despite this fact there are very few real time assays that report the activity of this critical SV retrieval mode. In this paper we report a simple and quantitative assay of ADBE using uptake of large flourescent dextrans as fluid phase markers. We show that almost all dextran uptake occurs in nerve terminals, using co-localisation with the fluorescent probe FM1-43. We also demonstrate that accumulated dextran cannot be unloaded by neuronal stimulation, indicating its specific loading into bulk endosomes and not SVs. Quantification of dextran uptake was achieved by using thresholding analysis to count the number of loaded nerve terminals, since monitoring the average fluorescence intensity of these nerve terminals did not accurately report the extent of ADBE. Using this analysis we showed that dextran uptake occurs very soon after stimulation and that it does not persist when stimulation terminates. Thus we have devised a simple and quantitative method to monitor ADBE in living neurones, which will be ideal for real time screening of small molecule inhibitors of this key SV retrieval mode. PMID:19766140

  9. Molecular Descriptors Family on Structure Activity Relationships 1. Review of the Methodology

    Directory of Open Access Journals (Sweden)

    Lorentz JÄNTSCHI

    2005-01-01

    Full Text Available This review cumulates the knowledge about the use of Molecular Descriptors Family usage on Structure Activity Relationships. The methodology is augmented through the general Structure Activity Relationships methodology. The obtained models in a series of five papers are quantitatively analyzed by comparing with previous reported results by using of the correlated correlations tests. The scores for a series of 13 data sets unpublished yet results are presented. Two unrestricted online access portals to the Molecular Descriptors Family Structure Activity Relationship models results are given.

  10. Trichothecenes: structure-toxic activity relationships.

    Science.gov (United States)

    Wu, Qinghua; Dohnal, Vlastimil; Kuca, Kamil; Yuan, Zonghui

    2013-07-01

    Trichothecenes comprise a large family of structurally related toxins mainly produced by fungi belonging to the genus Fusarium. Among trichothecenes, type A and type B are of the most concern due to their broad and highly toxic nature. In order to address structure-activity relationships (SAR) of trichothecenes, relationships between structural features and biological effects of trichothecene mycotoxins in mammalian systems are summarized in this paper. The double bond between C-9-C-10 and the 12,13-epoxide ring are essential structural features for trichothecene toxicity. Removal of these groups results in a complete loss of toxicity. A hydroxyl group at C-3 enhances trichothecene toxicity, while this activity decreases gradually when C-3 is substituted with either hydrogen or an acetoxy group. The presence of a hydroxyl group at C-4 promotes slightly lower toxicity than an acetoxy group at the same position. The toxicity for type B trichothecenes decreases if the substituent at C-4 is changed from acetoxy to hydroxyl or hydrogen at C-4 position. The presence of hydroxyl and hydrogen groups on C-15 decreases the trichothecene toxicity in comparison with an acetoxy group attached to this carbon. Trichothecenes toxicity increases when a macrocyclic ring exists between the C-4 and C-15. At C-8 position, an oxygenated substitution at C-8 is essential for trichothecene toxicity, indicating a decrease in the toxicity if substituent change from isovaleryloxy through hydrogen to the hydroxyl group. The presence of a second epoxy ring at C-7-C-8 reduces the toxicity, whereas epoxidation at C-9-C-10 of some macrocyclic trichothecenes increases the activity. Conjugated trichothecenes could release their toxic precursors after hydrolysis in animals, and present an additional potential risk. The SAR study of trichothecenes should provide some crucial information for a better understanding of trichothecene chemical and biological properties in food contamination.

  11. A New Variable Selection Method Based on Mutual Information Maximization by Replacing Collinear Variables for Nonlinear Quantitative Structure-Property Relationship Models

    Energy Technology Data Exchange (ETDEWEB)

    Ghasemi, Jahan B.; Zolfonoun, Ehsan [Toosi University of Technology, Tehran (Korea, Republic of)

    2012-05-15

    Selection of the most informative molecular descriptors from the original data set is a key step for development of quantitative structure activity/property relationship models. Recently, mutual information (MI) has gained increasing attention in feature selection problems. This paper presents an effective mutual information-based feature selection approach, named mutual information maximization by replacing collinear variables (MIMRCV), for nonlinear quantitative structure-property relationship models. The proposed variable selection method was applied to three different QSPR datasets, soil degradation half-life of 47 organophosphorus pesticides, GC-MS retention times of 85 volatile organic compounds, and water-to-micellar cetyltrimethylammonium bromide partition coefficients of 62 organic compounds.The obtained results revealed that using MIMRCV as feature selection method improves the predictive quality of the developed models compared to conventional MI based variable selection algorithms.

  12. A New Variable Selection Method Based on Mutual Information Maximization by Replacing Collinear Variables for Nonlinear Quantitative Structure-Property Relationship Models

    International Nuclear Information System (INIS)

    Ghasemi, Jahan B.; Zolfonoun, Ehsan

    2012-01-01

    Selection of the most informative molecular descriptors from the original data set is a key step for development of quantitative structure activity/property relationship models. Recently, mutual information (MI) has gained increasing attention in feature selection problems. This paper presents an effective mutual information-based feature selection approach, named mutual information maximization by replacing collinear variables (MIMRCV), for nonlinear quantitative structure-property relationship models. The proposed variable selection method was applied to three different QSPR datasets, soil degradation half-life of 47 organophosphorus pesticides, GC-MS retention times of 85 volatile organic compounds, and water-to-micellar cetyltrimethylammonium bromide partition coefficients of 62 organic compounds.The obtained results revealed that using MIMRCV as feature selection method improves the predictive quality of the developed models compared to conventional MI based variable selection algorithms

  13. Assessing vertebral fracture risk on volumetric quantitative computed tomography by geometric characterization of trabecular bone structure

    Science.gov (United States)

    Checefsky, Walter A.; Abidin, Anas Z.; Nagarajan, Mahesh B.; Bauer, Jan S.; Baum, Thomas; Wismüller, Axel

    2016-03-01

    The current clinical standard for measuring Bone Mineral Density (BMD) is dual X-ray absorptiometry, however more recently BMD derived from volumetric quantitative computed tomography has been shown to demonstrate a high association with spinal fracture susceptibility. In this study, we propose a method of fracture risk assessment using structural properties of trabecular bone in spinal vertebrae. Experimental data was acquired via axial multi-detector CT (MDCT) from 12 spinal vertebrae specimens using a whole-body 256-row CT scanner with a dedicated calibration phantom. Common image processing methods were used to annotate the trabecular compartment in the vertebral slices creating a circular region of interest (ROI) that excluded cortical bone for each slice. The pixels inside the ROI were converted to values indicative of BMD. High dimensional geometrical features were derived using the scaling index method (SIM) at different radii and scaling factors (SF). The mean BMD values within the ROI were then extracted and used in conjunction with a support vector machine to predict the failure load of the specimens. Prediction performance was measured using the root-mean-square error (RMSE) metric and determined that SIM combined with mean BMD features (RMSE = 0.82 +/- 0.37) outperformed MDCT-measured mean BMD (RMSE = 1.11 +/- 0.33) (p biomechanical strength prediction in vertebrae can be significantly improved through the use of SIM-derived texture features from trabecular bone.

  14. Quantitative structure-property relationships for octanol-water partition coefficients of polybrominated diphenyl ethers.

    Science.gov (United States)

    Li, Linnan; Xie, Shaodong; Cai, Hao; Bai, Xuetao; Xue, Zhao

    2008-08-01

    Theoretical molecular descriptors were tested against logK(OW) values for polybrominated diphenyl ethers (PBDEs) using the Partial Least-Squares Regression method which can be used to analyze data with many variables and few observations. A quantitative structure-property relationship (QSPR) model was successfully developed with a high cross-validated value (Q(cum)(2)) of 0.961, indicating a good predictive ability and stability of the model. The predictive power of the QSPR model was further cross-validated. The values of logK(OW) for PBDEs are mainly governed by molecular surface area, energy of the lowest unoccupied molecular orbital and the net atomic charges on the oxygen atom. All these descriptors have been discussed to interpret the partitioning mechanism of PBDE chemicals. The bulk property of the molecules represented by molecular surface area is the leading factor, and K(OW) values increase with the increase of molecular surface area. Higher energy of the lowest unoccupied molecular orbital and higher net atomic charge on the oxygen atom of PBDEs result in smaller K(OW). The energy of the lowest unoccupied molecular orbital and the net atomic charge on PBDEs oxygen also play important roles in affecting the partition of PBDEs between octanol and water by influencing the interactions between PBDEs and solvent molecules.

  15. Active Control Of Structure-Borne Noise

    Science.gov (United States)

    Elliott, S. J.

    1994-11-01

    The successful practical application of active noise control requires an understanding of both its acoustic limitations and the limitations of the electrical control strategy used. This paper is concerned with the active control of sound in enclosures. First, a review is presented of the fundamental physical limitations of using loudspeakers to achieve either global or local control. Both approaches are seen to have a high frequency limit, due to either the acoustic modal overlap, or the spatial correlation function of the pressure field. These physical performance limits could, in principle, be achieved with either a feedback or a feedforward control strategy. These strategies are reviewed and the use of adaptive digital filters is discussed for both approaches. The application of adaptive feedforward control in the control of engine and road noise in cars is described. Finally, an indirect approach to the active control of sound is discussed, in which the vibration is suppressed in the structural paths connecting the source of vibration to the enclosure. Two specific examples of this strategy are described, using an active automotive engine mount and the incorporation of actuators into helicopter struts to control gear-meshing tones. In both cases good passive design can minimize the complexity of the active controller.

  16. Bone mineral density changes during pregnancy in actively exercising women as measured by quantitative ultrasound.

    Science.gov (United States)

    To, William W K; Wong, Margaret W N

    2012-08-01

    To evaluate whether bone mineral density (BMD) changes in women engaged in active exercises during pregnancy would be different from non-exercising women. Consecutive patients with singleton pregnancies who were engaged in active exercise training during pregnancy were prospectively recruited over a period of 6 months. Quantitative USG measurements of the os calcis BMD were performed at 14-20 weeks and at 36-38 weeks. These patients were compared to a control cohort of non-exercising low-risk women. A total of 24 physically active women undergoing active physical training of over 10 h per week at 20 weeks gestation and beyond (mean 13.1 h, SD 3.3) were compared to 94 non-exercising low-risk women. A marginal fall in BMD of 0.015 g/cm(2) (SD 0.034) was demonstrable from early to late gestation in the exercising women, which was significantly lower than that of non-exercising women (0.041 g/cm(2); SD 0.042; p = 0.005). Logistic regression models confirmed that active exercises in pregnancy were significantly associated with the absence of or less BMD loss in pregnancy. In women actively engaged in physical training during pregnancy, the physiological fall in BMD during pregnancy was apparently less compared to those who did not regularly exercise.

  17. Scintigraphic quantitation of gastrointestinal motor activity and transport: Oesophagus and stomach

    International Nuclear Information System (INIS)

    Stacher, G.; Bergmann, H.

    1992-01-01

    For the recognition and characterisation of oesophageal motor disorders, manometry represents the most reliable tool but yields no information on bolus transport. The transport can be quantitated by radionuclide techniques. The patient is positioned supine beneath a gamma-camera and instructed to swallow a radiolabelled bolus in a single gulp. Using a marker over the cricoid and the activity in the stomach as landmarks, regions of interest are drawn representing the upper, middle and lower third of the oesophagus and the gastric fundus. Activity-time curves enable one to recognise the clearance patterns in these regions. In combination, manometric and radionuclide transit studies recognise a higher number of motor disorders than either procedure alone. Radionuclide methods also are the most reliable and sensitive to quantitate gastric emptying. Procedure, meal size and composition as well as patient position must be standardised and correction techniques applied. The emptying of solid and liquid meal constituents can be evaluated concomitantly. Solids start to empty only after a lag phase of varying extent. With semi-solid meals, which are emptied at the same rate as solid meals of identical composition in the postlag phase, the recording time can be considerably shorter. Besides gastric emptying, the amplitude, frequency and propagation velocity of antral contractions can be recorded using serial images of short frame time and specially devised analytic techniques. (orig.)

  18. Scintigraphic quantitation of gastrointestinal motor activity and transport: Oesophagus and stomach

    Energy Technology Data Exchange (ETDEWEB)

    Stacher, G.; Bergmann, H. (Vienna Univ. (Austria). Psychiatrische Klinik Vienna Univ. (Austria). 1. Chirurgische Klinik Ludwig-Boltzmann-Institut fuer Nuklearmedizin, Vienna (Austria))

    1992-09-01

    For the recognition and characterisation of oesophageal motor disorders, manometry represents the most reliable tool but yields no information on bolus transport. The transport can be quantitated by radionuclide techniques. The patient is positioned supine beneath a gamma-camera and instructed to swallow a radiolabelled bolus in a single gulp. Using a marker over the cricoid and the activity in the stomach as landmarks, regions of interest are drawn representing the upper, middle and lower third of the oesophagus and the gastric fundus. Activity-time curves enable one to recognise the clearance patterns in these regions. In combination, manometric and radionuclide transit studies recognise a higher number of motor disorders than either procedure alone. Radionuclide methods also are the most reliable and sensitive to quantitate gastric emptying. Procedure, meal size and composition as well as patient position must be standardised and correction techniques applied. The emptying of solid and liquid meal constituents can be evaluated concomitantly. Solids start to empty only after a lag phase of varying extent. With semi-solid meals, which are emptied at the same rate as solid meals of identical composition in the postlag phase, the recording time can be considerably shorter. Besides gastric emptying, the amplitude, frequency and propagation velocity of antral contractions can be recorded using serial images of short frame time and specially devised analytic techniques. (orig.).

  19. Qualitative and quantitative measurement of human brain activity using pixel subtraction algorithm

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jin Myoung; Jeong, Gwang Woo; Kim, Hyung Joong; Cho, Seong Hoon; Kang, Heoung Keun; Seo, Jeong Jin; Park, Seung Jin [School of Medicine, Chonnam National Univ., Kwangju (Korea, Republic of)

    2004-08-01

    manual quantification method showed an average error of 0.334{+-}0.007 (%). Thus, the manual counting method gave less accurate quantitative information on brain activation than the FALBA program. The FALBA program is capable of providing accurate quantitative results, including the identification of the brain activation region and lateralization index with respect to the functional and anatomical areas. Also, the processing time was dramatically shortened in comparison with the manual counting method.

  20. Qualitative and quantitative measurement of human brain activity using pixel subtraction algorithm

    International Nuclear Information System (INIS)

    Lee, Jin Myoung; Jeong, Gwang Woo; Kim, Hyung Joong; Cho, Seong Hoon; Kang, Heoung Keun; Seo, Jeong Jin; Park, Seung Jin

    2004-01-01

    quantification method showed an average error of 0.334±0.007 (%). Thus, the manual counting method gave less accurate quantitative information on brain activation than the FALBA program. The FALBA program is capable of providing accurate quantitative results, including the identification of the brain activation region and lateralization index with respect to the functional and anatomical areas. Also, the processing time was dramatically shortened in comparison with the manual counting method

  1. The vector structure of active magnetic fields

    Science.gov (United States)

    Parker, E. N.

    1985-01-01

    Observations are needed to show the form of the strains introduced into the fields above the surface of the Sun. The longitudinal component alone does not provide the basic information, so that it has been necessary in the past to use the filamentary structure observed in H sub alpha to supplement the longitudinal information. Vector measurements provide the additional essential information to determine the strains, with the filamentary structure available as a check for consistency. It is to be expected, then, that vector measurements will permit a direct mapping of the strains imposed on the magnetic fields of active regions. It will be interesting to study the relation of those strains to the emergence of magnetic flux, flares, eruptive prominences, etc. In particular we may hope to study the relaxation of the strains via the dynamical nonequilibrium.

  2. Introduction to the Symposium "Leading Students and Faculty to Quantitative Biology through Active Learning".

    Science.gov (United States)

    Waldrop, Lindsay D; Miller, Laura A

    2015-11-01

    The broad aim of this symposium and set of associated papers is to motivate the use of inquiry-based, active-learning teaching techniques in undergraduate quantitative biology courses. Practical information, resources, and ready-to-use classroom exercises relevant to physicists, mathematicians, biologists, and engineers are presented. These resources can be used to address the lack of preparation of college students in STEM fields entering the workforce by providing experience working on interdisciplinary and multidisciplinary problems in mathematical biology in a group setting. Such approaches can also indirectly help attract and retain under-represented students who benefit the most from "non-traditional" learning styles and strategies, including inquiry-based, collaborative, and active learning. © The Author 2015. Published by Oxford University Press on behalf of the Society for Integrative and Comparative Biology. All rights reserved. For permissions please email: journals.permissions@oup.com.

  3. Review of quantitative phase-digital holographic microscopy: promising novel imaging technique to resolve neuronal network activity and identify cellular biomarkers of psychiatric disorders

    KAUST Repository

    Marquet, Pierre

    2014-09-22

    Quantitative phase microscopy (QPM) has recently emerged as a new powerful quantitative imaging technique well suited to noninvasively explore a transparent specimen with a nanometric axial sensitivity. In this review, we expose the recent developments of quantitative phase-digital holographic microscopy (QP-DHM). Quantitative phase-digital holographic microscopy (QP-DHM) represents an important and efficient quantitative phase method to explore cell structure and dynamics. In a second part, the most relevant QPM applications in the field of cell biology are summarized. A particular emphasis is placed on the original biological information, which can be derived from the quantitative phase signal. In a third part, recent applications obtained, with QP-DHM in the field of cellular neuroscience, namely the possibility to optically resolve neuronal network activity and spine dynamics, are presented. Furthermore, potential applications of QPM related to psychiatry through the identification of new and original cell biomarkers that, when combined with a range of other biomarkers, could significantly contribute to the determination of high risk developmental trajectories for psychiatric disorders, are discussed.

  4. Cultural differences in human brain activity: a quantitative meta-analysis.

    Science.gov (United States)

    Han, Shihui; Ma, Yina

    2014-10-01

    Psychologists have been trying to understand differences in cognition and behavior between East Asian and Western cultures within a single cognitive framework such as holistic versus analytic or interdependent versus independent processes. However, it remains unclear whether cultural differences in multiple psychological processes correspond to the same or different neural networks. We conducted a quantitative meta-analysis of 35 functional MRI studies to examine cultural differences in brain activity engaged in social and non-social processes. We showed that social cognitive processes are characterized by stronger activity in the dorsal medial prefrontal cortex, lateral frontal cortex and temporoparietal junction in East Asians but stronger activity in the anterior cingulate, ventral medial prefrontal cortex and bilateral insula in Westerners. Social affective processes are associated with stronger activity in the right dorsal lateral frontal cortex in East Asians but greater activity in the left insula and right temporal pole in Westerners. Non-social processes induce stronger activity in the left inferior parietal cortex, left middle occipital and left superior parietal cortex in East Asians but greater activations in the right lingual gyrus, right inferior parietal cortex and precuneus in Westerners. The results suggest that cultural differences in social and non-social processes are mediated by distinct neural networks. Moreover, East Asian cultures are associated with increased neural activity in the brain regions related to inference of others' mind and emotion regulation whereas Western cultures are associated with enhanced neural activity in the brain areas related to self-relevance encoding and emotional responses during social cognitive/affective processes. Copyright © 2014 Elsevier Inc. All rights reserved.

  5. Quantitative Evaluation of Stomatal Cytoskeletal Patterns during the Activation of Immune Signaling in Arabidopsis thaliana.

    Directory of Open Access Journals (Sweden)

    Masaki Shimono

    Full Text Available Historically viewed as primarily functioning in the regulation of gas and water vapor exchange, it is now evident that stomata serve an important role in plant immunity. Indeed, in addition to classically defined functions related to cell architecture and movement, the actin cytoskeleton has emerged as a central component of the plant immune system, underpinning not only processes related to cell shape and movement, but also receptor activation and signaling. Using high resolution quantitative imaging techniques, the temporal and spatial changes in the actin microfilament array during diurnal cycling of stomatal guard cells has revealed a highly orchestrated transition from random arrays to ordered bundled filaments. While recent studies have demonstrated that plant stomata close in response to pathogen infection, an evaluation of stimulus-induced changes in actin cytoskeletal dynamics during immune activation in the guard cell, as well as the relationship of these changes to the function of the actin cytoskeleton and stomatal aperture, remains undefined. In the current study, we employed quantitative cell imaging and hierarchical clustering analyses to define the response of the guard cell actin cytoskeleton to pathogen infection and the elicitation of immune signaling. Using this approach, we demonstrate that stomatal-localized actin filaments respond rapidly, and specifically, to both bacterial phytopathogens and purified pathogen elicitors. Notably, we demonstrate that higher order temporal and spatial changes in the filament array show distinct patterns of organization during immune activation, and that changes in the naïve diurnal oscillations of guard cell actin filaments are perturbed by pathogens, and that these changes parallel pathogen-induced stomatal gating. The data presented herein demonstrate the application of a highly tractable and quantifiable method to assign transitions in actin filament organization to the activation of

  6. Organization structure. Main activities of the Division

    International Nuclear Information System (INIS)

    2008-01-01

    In this chapter the organization structure as well as main activities of the Division for radiation safety, NPP decommissioning and radioactive waste management are presented. This Division of the VUJE, a.s. consists of the following sections and departments: Section for economic and technical services; Section for radiation protection of employees; Department for management of emergency situations and risk assessment; Department for implementation of nuclear power facilities decommissioning and RAW management; Department for personnel and environmental dosimetry; Department for preparation of NPP decommissioning; Department for RAW treatment technologies; Department for chemical regimes and physico-chemical analyses; Department for management of nuclear power facilities decommissioning and RAW management. Main activities of this Division are presented.

  7. STRUCTURES AND BIOLOGICAL ACTIVITY OF CUPROPHYLLINS

    Directory of Open Access Journals (Sweden)

    Martynov A.V.

    2017-06-01

    Full Text Available Chlorophylls (a, b are the porphyrin compounds and most common chemical in the plant’s world. In fact, these compounds are an obligatory intermediate product both in energy metabolism and in plant catabolism. At the same time, currently there are few pharmaceutical preparations on the pharmaceutical market based on chlorophylls. Dyes based on hydrolyzed chlorophyll are successfully used in the food industry. Commercial chlorophylline is a copper complex of hydrolyzed chlorophylls. As shown earlier in TLC, the chlorophyllin mixture contains a large number of different compounds. It is like water-soluble saponified derivatives in the form of sodium-magnesium complexes, and similar structures in the form of a complex with copper. The latter are more brightly colored, soluble in water and widely used as coloring agents in cooking. In this case, if the initial chlorophyll was not found to have a pronounced biological activity, the substituted derivatives in the form of copper complexes possessed a number of new unique biological properties. Non-hydrolyzed hydrophobic cuprophylline obtained from eucalyptus leaves possessed high antimicrobial activity to most strains of staphylococci, inclusion resistant to antimicrobials and multiresistant strains. This drug is called Chlorophyllipt, it is allowed to be used as a medicinal product and is one of the oldest antibacterial drugs from plants on the market. It is marketed as ethanoic and oily solutions for topical use, and as an alcohol solution for intravenous injections. Its main purpose is the fight against staphylococcal infections. Recently, found that the oral administration of chlorophyllipt activates cellular immunity and indirectly exhibits antiviral activity. Another compound of cuprophyllin is water-soluble chlorophyllin. Some authors show the variability of the structure and biological activity of cuprophyllins. Different derivatives of chlorophyll have different biological activity

  8. Quantitative analysis of the network structure that underlines the transitioning in mechanical responses of pea protein gels

    NARCIS (Netherlands)

    Munialo, C.D.; Linden, van der E.; Ako, K.; Jongh, de H.H.J.

    2015-01-01

    The objective of this study was to analyze quantitatively the network structure that underlines the transitioning in the mechanical responses of heat-induced pea protein gels. To achieve this, gels were prepared from pea proteins at varying pHs from 3.0 to 4.2 at a fixed 100 mg/mL protein

  9. Which learning activities enhance physiotherapy practice? A systematic review protocol of quantitative and qualitative studies.

    Science.gov (United States)

    Leahy, Edmund; Chipchase, Lucy; Blackstock, Felicity

    2017-04-17

    Learning activities are fundamental for the development of expertise in physiotherapy practice. Continuing professional development (CPD) encompasses formal and informal learning activities undertaken by physiotherapists. Identifying the most efficient and effective learning activities is essential to enable the profession to assimilate research findings and improve clinical skills to ensure the most efficacious care for clients. To date, systematic reviews on the effectiveness of CPD provide limited guidance on the most efficacious models of professional development for physiotherapists. The aim of this systematic review is to evaluate which learning activities enhance physiotherapy practice. A search of Ovid MEDLINE, EMBASE, Cumulative Index to Nursing and Allied Health Literature (CINAHL), PsycINFO (Psychological Abstracts), PEDro, Cochrane Library, AMED and Educational Resources and Information Center (ERIC) will be completed. Citation searching and reference list searching will be undertaken to locate additional studies. Quantitative and qualitative studies will be included if they examine the impact of learning activities on clinician's behaviour, attitude, knowledge, beliefs, skills, self-efficacy, work satisfaction and patient outcomes. Risk of bias will be assessed by two independent researchers. Grading of Recommendations Assessment, Development, and Evaluation (GRADE) and Confidence in the Evidence from Reviews of Qualitative research (CERQual) will be used to synthesise results where a meta-analysis is possible. Where a meta-analysis is not possible, a narrative synthesis will be conducted. PROSPERO CRD42016050157.

  10. Quantitative Structure-Retention Relationships (QSRR) for Chromatographic Separation of Disazo and Trisazo 4,4'-Diaminobenzanilide-based Dyes

    OpenAIRE

    Funar-Timofei, Simona; Fabian, Walter M. F.; Simu, Georgeta M.; Suzukic, Takahiro

    2006-01-01

    For a series of 23 disazo and trisazo 4,4'-diaminobenzanilide-based direct dye molecules, thechromatographic mobilities, extrapolated to modifier-free conditions (RM0 values), were determinedfrom reverse-phase thin-layer chromatography (RP-TLC) experiments. Traditional and rational QSAR/QSPR modelling techniques have been applied to find a quantitative structure-retention relationship (QSRR) for the dyes. Molecular dye structures were energy minimized by both molecular mechanics and quantum c...

  11. Joint reconstruction of activity and attenuation in Time-of-Flight PET: A Quantitative Analysis.

    Science.gov (United States)

    Rezaei, Ahmadreza; Deroose, Christophe M; Vahle, Thomas; Boada, Fernando; Nuyts, Johan

    2018-03-01

    Joint activity and attenuation reconstruction methods from time of flight (TOF) positron emission tomography (PET) data provide an effective solution to attenuation correction when no (or incomplete/inaccurate) information on the attenuation is available. One of the main barriers limiting their use in clinical practice is the lack of validation of these methods on a relatively large patient database. In this contribution, we aim at validating the activity reconstructions of the maximum likelihood activity reconstruction and attenuation registration (MLRR) algorithm on a whole-body patient data set. Furthermore, a partial validation (since the scale problem of the algorithm is avoided for now) of the maximum likelihood activity and attenuation reconstruction (MLAA) algorithm is also provided. We present a quantitative comparison of the joint reconstructions to the current clinical gold-standard maximum likelihood expectation maximization (MLEM) reconstruction with CT-based attenuation correction. Methods: The whole-body TOF-PET emission data of each patient data set is processed as a whole to reconstruct an activity volume covering all the acquired bed positions, which helps to reduce the problem of a scale per bed position in MLAA to a global scale for the entire activity volume. Three reconstruction algorithms are used: MLEM, MLRR and MLAA. A maximum likelihood (ML) scaling of the single scatter simulation (SSS) estimate to the emission data is used for scatter correction. The reconstruction results are then analyzed in different regions of interest. Results: The joint reconstructions of the whole-body patient data set provide better quantification in case of PET and CT misalignments caused by patient and organ motion. Our quantitative analysis shows a difference of -4.2% (±2.3%) and -7.5% (±4.6%) between the joint reconstructions of MLRR and MLAA compared to MLEM, averaged over all regions of interest, respectively. Conclusion: Joint activity and attenuation

  12. Visualization of plant viral suppressor silencing activity in intact leaf lamina by quantitative fluorescent imaging

    Directory of Open Access Journals (Sweden)

    Francis Kevin P

    2011-08-01

    Full Text Available Abstract Background Transient expression of proteins in plants has become a favoured method over the production of stably transformed plants because, in addition to enabling high protein yields, it is both fast and easy to apply. An enhancement of transient protein expression can be achieved by plant virus-encoded RNA silencing suppressor proteins. Since viral suppressor proteins differ in their efficiency to enhance transient protein expression in plants, we developed a whole-leaf green fluorescent protein (GFP-based imaging assay to quantitatively assess suppressor protein activity. Results In a transient GFP-expression assay using wild-type and GFP-transgenic N. benthamiana, addition of the plant viral suppressors Beet mild yellowing virus (BMYV-IPP P0 or Plum pox virus (PPV HC-Pro was shown to increase fluorescent protein expression 3-4-fold, 7 days post inoculation (dpi when compared to control plants. In contrast, in agroinfiltrated patches without suppressor activity, near complete silencing of the GFP transgene was observed in the transgenic N. benthamiana at 21 dpi. Both co-infiltrated suppressors significantly enhanced GFP expression over time, with HC-Pro co-infiltrations leading to higher short term GFP fluorescence (at 7 dpi and P0 giving higher long term GFP fluorescence (at 21 dpi. Additionally, in contrast to HC-Pro co-infiltrations, an area of complete GFP silencing was observed at the edge of P0 co-infiltrated areas. Conclusions Fluorescence imaging of whole intact leaves proved to be an easy and effective method for spatially and quantitatively observing viral suppressor efficiency in plants. This suppressor assay demonstrates that plant viral suppressors greatly enhanced transient GFP expression, with P0 showing a more prolonged suppressor activity over time than HC-Pro. Both suppressors could prove to be ideal candidates for enhancing target protein expression in plants.

  13. Outlook for activity and structural change

    International Nuclear Information System (INIS)

    Anon.

    1992-01-01

    The level of energy-using activities is continuing to increase throughout the world, but the rates of likely growth differ among regions. Over the next 20 years, manufacturing production is expected to grow at a rapid pace in parts of the developing world, and moderately in the OECD countries. In the Former East Bloc, it seems likely to stagnate or decline for much of the 1990s, but could then grow at a moderate pace if the transition to a market economy is successfully managed. Domestic passenger travel seems likely to increase everywhere, and growth in international travel will be especially strong. Freight transport activity is difficult to evaluate in the aggregate, since the composition of goods changes over time, but increase is expected in all regions, especially in the developing countries. Structural change within sectors will have significant impacts on energy use. In manufacturing, faster growth in light industry will lead to lower energy intensity in the OECD countries and especially in the Former East Bloc. The outlook in the LDCs suggests somewhat higher growth in energy-intensive industries, but this trend will vary among countries. In passenger travel, structural change is pointing toward higher energy intensity in most of the world as the role of automobiles and air travel continues to grow. Increase in the use of trucks is pushing in a similar direction in freight transport. In the residential sector, structural change will have only a moderate impact in the OECD countries, where per capita levels of home services are already high, but will push energy use significantly upward in the LDCs, and to a lesser extent, in the Former East Bloc. 17 refs., 4 figs., 1 tab

  14. Quantitative Properties of the Macro Supply and Demand Structure for Care Facilities for Elderly in Japan.

    Science.gov (United States)

    Nishino, Tatsuya

    2017-12-01

    As the Asian country with the most aged population, Japan, has been modifying its social welfare system. In 2000, the Japanese social care vision turned towards meeting the elderly's care needs in their own homes with proper formal care services. This study aims to understand the quantitative properties of the macro supply and demand structure for facilities for the elderly who require support or long-term care throughout Japan and present them as index values. Additionally, this study compares the targets for establishing long-term care facilities set by Japan's Ministry of Health, Labor and Welfare for 2025. In 2014, approximately 90% of all the people who were certified as requiring support and long-term care and those receiving preventive long-term care or long-term care services, were 75 years or older. The target increases in the number of established facilities by 2025 (for the 75-years-or-older population) were calculated to be 3.3% for nursing homes; 2.71% for long-term-care health facilities; 1.7% for group living facilities; and, 1.84% for community-based multi-care facilities. It was revealed that the establishment targets for 2025 also increase over current projections with the expected increase of the absolute number of users of group living facilities and community-based multi-care facilities. On the other hand, the establishment target for nursing homes remains almost the same as the current projection, whereas that for long-term-care health facilities decreases. These changes of facility ratios reveal that the Japanese social care system is shifting to realize 'Ageing in Place'. When considering households' tendencies, the target ratios for established facilities are expected to be applied to the other countries in Asia.

  15. Quantitative Properties of the Macro Supply and Demand Structure for Care Facilities for Elderly in Japan

    Science.gov (United States)

    Nishino, Tatsuya

    2017-01-01

    As the Asian country with the most aged population, Japan, has been modifying its social welfare system. In 2000, the Japanese social care vision turned towards meeting the elderly’s care needs in their own homes with proper formal care services. This study aims to understand the quantitative properties of the macro supply and demand structure for facilities for the elderly who require support or long-term care throughout Japan and present them as index values. Additionally, this study compares the targets for establishing long-term care facilities set by Japan’s Ministry of Health, Labor and Welfare for 2025. In 2014, approximately 90% of all the people who were certified as requiring support and long-term care and those receiving preventive long-term care or long-term care services, were 75 years or older. The target increases in the number of established facilities by 2025 (for the 75-years-or-older population) were calculated to be 3.3% for nursing homes; 2.71% for long-term-care health facilities; 1.7% for group living facilities; and, 1.84% for community-based multi-care facilities. It was revealed that the establishment targets for 2025 also increase over current projections with the expected increase of the absolute number of users of group living facilities and community-based multi-care facilities. On the other hand, the establishment target for nursing homes remains almost the same as the current projection, whereas that for long-term-care health facilities decreases. These changes of facility ratios reveal that the Japanese social care system is shifting to realize ‘Ageing in Place’. When considering households’ tendencies, the target ratios for established facilities are expected to be applied to the other countries in Asia. PMID:29194405

  16. A simplified method for quantitative assessment of the relative health and safety risk of environmental management activities

    International Nuclear Information System (INIS)

    Eide, S.A.; Smith, T.H.; Peatross, R.G.; Stepan, I.E.

    1996-09-01

    This report presents a simplified method to assess the health and safety risk of Environmental Management activities of the US Department of Energy (DOE). The method applies to all types of Environmental Management activities including waste management, environmental restoration, and decontamination and decommissioning. The method is particularly useful for planning or tradeoff studies involving multiple conceptual options because it combines rapid evaluation with a quantitative approach. The method is also potentially applicable to risk assessments of activities other than DOE Environmental Management activities if rapid quantitative results are desired

  17. Development and application of a quantitative multiplexed small GTPase activity assay using targeted proteomics.

    Science.gov (United States)

    Zhang, Cheng-Cheng; Li, Ru; Jiang, Honghui; Lin, Shujun; Rogalski, Jason C; Liu, Kate; Kast, Juergen

    2015-02-06

    Small GTPases are a family of key signaling molecules that are ubiquitously expressed in various types of cells. Their activity is often analyzed by western blot, which is limited by its multiplexing capability, the quality of isoform-specific antibodies, and the accuracy of quantification. To overcome these issues, a quantitative multiplexed small GTPase activity assay has been developed. Using four different binding domains, this assay allows the binding of up to 12 active small GTPase isoforms simultaneously in a single experiment. To accurately quantify the closely related small GTPase isoforms, a targeted proteomic approach, i.e., selected/multiple reaction monitoring, was developed, and its functionality and reproducibility were validated. This assay was successfully applied to human platelets and revealed time-resolved coactivation of multiple small GTPase isoforms in response to agonists and differential activation of these isoforms in response to inhibitor treatment. This widely applicable approach can be used for signaling pathway studies and inhibitor screening in many cellular systems.

  18. Quantitative evaluation of hidden defects in cast iron components using ultrasound activated lock-in vibrothermography.

    Science.gov (United States)

    Montanini, R; Freni, F; Rossi, G L

    2012-09-01

    This paper reports one of the first experimental results on the application of ultrasound activated lock-in vibrothermography for quantitative assessment of buried flaws in complex cast parts. The use of amplitude modulated ultrasonic heat generation allowed selective response of defective areas within the part, as the defect itself is turned into a local thermal wave emitter. Quantitative evaluation of hidden damages was accomplished by estimating independently both the area and the depth extension of the buried flaws, while x-ray 3D computed tomography was used as reference for sizing accuracy assessment. To retrieve flaw's area, a simple yet effective histogram-based phase image segmentation algorithm with automatic pixels classification has been developed. A clear correlation was found between the thermal (phase) signature measured by the infrared camera on the target surface and the actual mean cross-section area of the flaw. Due to the very fast cycle time (<30 s/part), the method could potentially be applied for 100% quality control of casting components.

  19. A quantitative speciation model for the adsorption of organic pollutants on activated carbon.

    Science.gov (United States)

    Grivé, M; García, D; Domènech, C; Richard, L; Rojo, I; Martínez, X; Rovira, M

    2013-01-01

    Granular activated carbon (GAC) is commonly used as adsorbent in water treatment plants given its high capacity for retaining organic pollutants in aqueous phase. The current knowledge on GAC behaviour is essentially empirical, and no quantitative description of the chemical relationships between GAC surface groups and pollutants has been proposed. In this paper, we describe a quantitative model for the adsorption of atrazine onto GAC surface. The model is based on results of potentiometric titrations and three types of adsorption experiments which have been carried out in order to determine the nature and distribution of the functional groups on the GAC surface, and evaluate the adsorption characteristics of GAC towards atrazine. Potentiometric titrations have indicated the existence of at least two different families of chemical groups on the GAC surface, including phenolic- and benzoic-type surface groups. Adsorption experiments with atrazine have been satisfactorily modelled with the geochemical code PhreeqC, assuming that atrazine is sorbed onto the GAC surface in equilibrium (log Ks = 5.1 ± 0.5). Independent thermodynamic calculations suggest a possible adsorption of atrazine on a benzoic derivative. The present work opens a new approach for improving the adsorption capabilities of GAC towards organic pollutants by modifying its chemical properties.

  20. Finding Community Structures In Social Activity Data

    KAUST Repository

    Peng, Chengbin

    2015-05-19

    Social activity data sets are increasing in number and volume. Finding community structure in such data is valuable in many applications. For example, understand- ing the community structure of social networks may reduce the spread of epidemics or boost advertising revenue; discovering partitions in tra c networks can help to optimize routing and to reduce congestion; finding a group of users with common interests can allow a system to recommend useful items. Among many aspects, qual- ity of inference and e ciency in finding community structures in such data sets are of paramount concern. In this thesis, we propose several approaches to improve com- munity detection in these aspects. The first approach utilizes the concept of K-cores to reduce the size of the problem. The K-core of a graph is the largest subgraph within which each node has at least K connections. We propose a framework that accelerates community detection. It first applies a traditional algorithm that is relatively slow to the K-core, and then uses a fast heuristic to infer community labels for the remaining nodes. The second approach is to scale the algorithm to multi-processor systems. We de- vise a scalable community detection algorithm for large networks based on stochastic block models. It is an alternating iterative algorithm using a maximum likelihood ap- proach. Compared with traditional inference algorithms for stochastic block models, our algorithm can scale to large networks and run on multi-processor systems. The time complexity is linear in the number of edges of the input network. The third approach is to improve the quality. We propose a framework for non- negative matrix factorization that allows the imposition of linear or approximately linear constraints on each factor. An example of the applications is to find community structures in bipartite networks, which is useful in recommender systems. Our algorithms are compared with the results in recent papers and their quality and e

  1. Activation analyses for different fusion structural alloys

    International Nuclear Information System (INIS)

    Attaya, H.; Smith, D.

    1991-01-01

    The leading candidate structural materials, viz., the vanadium alloys, the nickel or the manganese stabilized austenitic steels, and the ferritic steels, are analysed in terms of their induced activation in the TPSS fusion power reactor. The TPSS reactor has 1950 MW fusion power and inboard and outboard average neutron wall loading of 3.75 and 5.35 MW/m 2 respectively. The results shows that, after one year of continuous operation, the vanadium alloys have the least radioactivity at reactor shutdown. The maximum difference between the induced radioactivity in the vanadium alloys and in the other iron-based alloys occurs at about 10 years after reactor shutdown. At this time, the total reactor radioactivity, using the vanadium alloys, is about two orders of magnitude less than the total reactor radioactivity utilizing any other alloy. The difference is even larger in the first wall, the FW-vanadium activation is 3 orders of magnitude less than other alloys' FW activation. 2 refs., 7 figs

  2. Quantitative multi-scale analysis of mineral distributions and fractal pore structures for a heterogeneous Junger Basin shale

    International Nuclear Information System (INIS)

    Wang, Y.D.; Ren, Y.Q.; Hu, T.; Deng, B.; Xiao, T.Q.; Liu, K.Y.; Yang, Y.S.

    2016-01-01

    Three dimensional (3D) characterization of shales has recently attracted wide attentions in relation to the growing importance of shale oil and gas. Obtaining a complete 3D compositional distribution of shale has proven to be challenging due to its multi-scale characteristics. A combined multi-energy X-ray micro-CT technique and data-constrained modelling (DCM) approach has been used to quantitatively investigate the multi-scale mineral and porosity distributions of a heterogeneous shale from the Junger Basin, northwestern China by sub-sampling. The 3D sub-resolution structures of minerals and pores in the samples are quantitatively obtained as the partial volume fraction distributions, with colours representing compositions. The shale sub-samples from two areas have different physical structures for minerals and pores, with the dominant minerals being feldspar and dolomite, respectively. Significant heterogeneities have been observed in the analysis. The sub-voxel sized pores form large interconnected clusters with fractal structures. The fractal dimensions of the largest clusters for both sub-samples were quantitatively calculated and found to be 2.34 and 2.86, respectively. The results are relevant in quantitative modelling of gas transport in shale reservoirs

  3. Quantitation of pulmonary nodule's border structure by means of Fourier transform by using chest X-ray CT images

    International Nuclear Information System (INIS)

    Shikata, Hidenori; Masuyama, Hiroshi; Kido, Shoji

    1998-01-01

    In order to evaluate quantitatively the border structure of pulmonary nodules by using chest X-ray CT images, we investigated whether the sum of high-frequency elements of the power spectrum in a Fourier-transformed nodule's contour line becomes a valuable measure of the border structure of pulmonary nodules. We expect that this measure clearly reflects the radiologic characteristics of a nodule, that is, the contour line is clear or unclear in benign or malignant nodules, respectively. We evaluated and analyzed images statistically for 31 patients (15 benign, 16 malignant), and we were able to recognize a measurable difference between the benign and malignant cases. We conclude that we can evaluate the border structure of a nodule by our proposed measure, and that this measure is valuable for quantitative differential diagnosis. (author)

  4. Forming the organizational structure for activities

    Directory of Open Access Journals (Sweden)

    U. S. Barash

    2013-04-01

    Full Text Available Purpose. Development of theoretical and methodological foundations of efficiency of freight cars operating companies in railway reform through improved management structure them. Methodology. A theoretical and methodological approach for building effective management structure of freight wagons operating companies of different ownership forms is proposed, its introduction will significantly reduce detention of cars on technical stations under loading operations and maintenance, and thereby to improve the quality parameters of rolling stock usage in reform conditions of Ukraine railway transport. Findings. An improved control mechanism of cargo transportation is developed, it is different from the existing by its adaptation to the conditions of the reformed sector and the organization of management companies which together with the Ukrainian Transport and Logistics Center (UTLC centralize management of all freight cars of domestic and foreign operating companies. Originality. It is proposed for management of cargo transportation in wagons operating companies of different ownership to organize a series of management companies that would have the right to dispose of universal cars of other domestic operating companies, being on leasehold basis, and to direct them to current and scheduled repairs by themselves; to organize the cargo transportation in wagons of domestic and foreign operating companies on a contractual terms, depending on the type and content of the contract, on the basis of additional contracts for a separate fee to perform current and scheduled repair of freight cars; the management company organizational structure is developed, it includes simultaneously two directions of activity: commercial and repair, it will reduce the stay time of rolling stock on the engineering stations during loading and in a non-operating park as far as this company will manage a significant part of the production cycle of the transportation process

  5. Local structure in LaMnO3 and CaMnO3 perovskites: A quantitative structural refinement of Mn K-edge XANES data

    International Nuclear Information System (INIS)

    Monesi, C.; Meneghini, C.; Bardelli, F.; Benfatto, M.; Mobilio, S.; Manju, U.; Sarma, D.D.

    2005-01-01

    Hole-doped perovskites such as La 1-x Ca x MnO 3 present special magnetic and magnetotransport properties, and it is commonly accepted that the local atomic structure around Mn ions plays a crucial role in determining these peculiar features. Therefore experimental techniques directly probing the local atomic structure, like x-ray absorption spectroscopy (XAS), have been widely exploited to deeply understand the physics of these compounds. Quantitative XAS analysis usually concerns the extended region [extended x-ray absorption fine structure (EXAFS)] of the absorption spectra. The near-edge region [x-ray absorption near-edge spectroscopy (XANES)] of XAS spectra can provide detailed complementary information on the electronic structure and local atomic topology around the absorber. However, the complexity of the XANES analysis usually prevents a quantitative understanding of the data. This work exploits the recently developed MXAN code to achieve a quantitative structural refinement of the Mn K-edge XANES of LaMnO 3 and CaMnO 3 compounds; they are the end compounds of the doped manganite series La x Ca 1-x MnO 3 . The results derived from the EXAFS and XANES analyses are in good agreement, demonstrating that a quantitative picture of the local structure can be obtained from XANES in these crystalline compounds. Moreover, the quantitative XANES analysis provides topological information not directly achievable from EXAFS data analysis. This work demonstrates that combining the analysis of extended and near-edge regions of Mn K-edge XAS spectra could provide a complete and accurate description of Mn local atomic environment in these compounds

  6. Review of Department of Defense Education Activity (DODEA) Schools. Volume II: Quantitative Analysis of Educational Quality

    National Research Council Canada - National Science Library

    Anderson, Lowell

    2000-01-01

    This volume compiles, and presents in integrated form, IDA's quantitative analysis of educational quality provided by DoD's dependent schools, It covers the quantitative aspects of volume I in greater...

  7. Antimicrobial activity of polyhexamethylene guanidine phosphate in comparison to chlorhexidine using the quantitative suspension method.

    Science.gov (United States)

    Vitt, A; Sofrata, A; Slizen, V; Sugars, R V; Gustafsson, A; Gudkova, E I; Kazeko, L A; Ramberg, P; Buhlin, K

    2015-07-17

    Polyhexamethylene guanidine phosphate (PHMG-P) belongs to the polymeric guanidine family of biocides and contains a phosphate group, which may confer better solubility, a detoxifying effect and may change the kinetics and dynamics of PHMG-P interactions with microorganisms. Limited data regarding PHMG-P activity against periodontopathogenic and cariogenic microorganisms necessitates studies in this area. Aim is to evaluate polyhexamethylene guanidine phosphate antimicrobial activity in comparison to chlorhexidine. Quantitative suspension method was used enrolling Staphylococcus aureus, Pseudomonas aeruginosa, Escherichia coli and Candida albicans, Aggregatibacter actinomycetemcomitans, Porphyromonas gingivalis, Streptococcus mutans and Lactobacillus acidophilus. Both tested antiseptics at their clinically-used concentrations, of 0.2% (w/v) and 1% (w/v), correspondingly provided swift bactericidal effects against S. aureus, P. aeruginosa, E. coli and C. albicans, A. actinomycetemcomitans and P. gingivalis with reduction factors higher than 6.0. Diluted polyhexamethylene guanidine phosphate and chlorhexidine to 0.05% continued to display anti-bacterial activity and decreased titers of standard quality control, periopathogens to below 1.0 × 10(3) colony forming units/ml, albeit requiring prolonged exposure time. To achieve a bactericidal effect against S. mutans, both antiseptics at all concentrations required a longer exposure time. We found that a clinically-used 1% of polyhexamethylene guanidine phosphate concentration did not have activity against L. acidophilus. High RF of polyhexamethylene guanidine phosphate and retention of bactericidal effects, even at 0.05%, support the use of polyhexamethylene guanidine phosphate as a biocide with sufficient anti-microbial activity against periopathogens. Polyhexamethylene guanidine phosphate displayed bactericidal activity against periopathogens and S. mutans and could potentially be applied in the management of oral

  8. Quantitative detection of powdered activated carbon in wastewater treatment plant effluent by thermogravimetric analysis (TGA).

    Science.gov (United States)

    Krahnstöver, Therese; Plattner, Julia; Wintgens, Thomas

    2016-09-15

    For the elimination of potentially harmful micropollutants, powdered activated carbon (PAC) adsorption is applied in many wastewater treatment plants (WWTP). This holds the risk of PAC leakage into the WWTP effluent and desorption of contaminants into natural water bodies. In order to assess a potential PAC leakage, PAC concentrations below several mg/L have to be detected in the WWTP effluent. None of the methods that are used for water analysis today are able to differentiate between activated carbon and solid background matrix. Thus, a selective, quantitative and easily applicable method is still needed for the detection of PAC residues in wastewater. In the present study, a method was developed to quantitatively measure the PAC content in wastewater by using filtration and thermogravimetric analysis (TGA), which is a well-established technique for the distinction between different solid materials. For the sample filtration, quartz filters with a temperature stability up to 950 °C were used. This allowed for sensitive and well reproducible measurements, as the TGA was not affected by the presence of the filter. The sample's mass fractions were calculated by integrating the mass decrease rate obtained by TGA in specific, clearly identifiable peak areas. A two-step TGA heating method consisting of N2 and O2 atmospheres led to a good differentiation between PAC and biological background matrix, thanks to the reduction of peak overlapping. A linear correlation was found between a sample's PAC content and the corresponding peak areas under N2 and O2, the sample volume and the solid mass separated by filtration. Based on these findings, various wastewater samples from different WWTPs were then analyzed by TGA with regard to their PAC content. It was found that, compared to alternative techniques such as measurement of turbidity or total suspended solids, the newly developed TGA method allows for a quantitative and selective detection of PAC concentrations down to 0

  9. Activism and the Online Mediation Opportunity Structure

    DEFF Research Database (Denmark)

    Uldam, Julie

    2013-01-01

    The annual United Nations (UN) Framework Convention on Climate Change conferences provides a transnational mediation opportunity structure for activist networks to contest policies that favor market-based models for solving the climate crisis. Online technologies, including commercial social media......, have arguably increased possibilities for being involved in protests on a transnational level. However, this article shows how online modes of action privilege lobbying tactics over civil disobedience tactics, arguing that the former is often incommensurate with an anticapitalist climate approach...... to climate change activism. This impedes possibilities for using online media to protest at the radical end of the climate justice movement spectrum. This article explores this interrelationship between activist demands and (online) modes of action through a focus on the mobilization efforts of London...

  10. Application of the quantitative autoradiography for determination of specific activity of labelled non-metallic inclusions

    International Nuclear Information System (INIS)

    Kowalczyk, J.T.; Wilczynski, A.W.

    1983-01-01

    The knowledge of specific activity of labelled non-metallic inclusions, i.e. the knowledge of the content of the radiotracer in a single inclusion, allows to obtain new information about the mechanism and the kinetics of steel deoxidation. In order to determine this specific activity quantitative autoradiography was used. Fo; this purpose, various standards of aluminium oxides with different amounts of cerium oxide Ce 2 O 3 and an aluminium-cerium alloy were prepared. The standards and the alloy were activated with thermal neutrons. Then several autoradiographs were made for these standards (ORWO AF-3 films were used). The autoradiographs served as the basis for evaluation of the standardization curves: optical density versus dimension of particles for a constant cerium concentration; optical density versus concentration of cerium for a constant dimension of particle. The samples of liquid steel were deoxidated with Al-Ce alloy. After labelled non-metallic inclusions had been isolated, the autoradiographs were made under the same conditions as for the standards. The standardization curves were used to determine the cerium content in the single inclusions. (author)

  11. Quantitation of Na+, K+-atpase Enzymatic Activity in Tissues of the Mammalian Vestibular System

    Science.gov (United States)

    Kerr, T. P.

    1985-01-01

    In order to quantify vestibular Na(+), K(+)-ATPase, a microassay technique was developed which is sufficiently sensitive to measure the enzymatic activity in tissue from a single animal. The assay was used to characterize ATPase in he vestibular apparatus of the Mongolian gerbil. The quantitative procedure employs NPP (5 mM) as synthetic enzyme substrate. The assay relies upon spectrophotometric measurement (410 nm) of nitrophenol (NP) released by enzymatic hydrolysis of the substrate. Product formation in the absence of ouabain reflects both specific (Na(+), K(+)-ATPase) and non-specific (Mg(++)-ATPase) enzymatic activity. By measuring the accumulation of reaction product (NP) at three-minute intervals during the course of incubation, it is found that the overall enzymatic reaction proceeds linearly for at least 45 minutes. It is therefore possible to determine two separate reaction rates from a single set of tissues. Initial results indicate that total activity amounts to 53.3 + or - 11.2 (S.E.M.) nmol/hr/mg dry tissue, of which approximately 20% is ouabain-sensitive.

  12. The spatial structure of transnational human activity.

    Science.gov (United States)

    Deutschmann, Emanuel

    2016-09-01

    Starting from conflictive predictions of hitherto disconnected debates in the natural and social sciences, this article examines the spatial structure of transnational human activity (THA) worldwide (a) across eight types of mobility and communication and (b) in its development over time. It is shown that the spatial structure of THA is similar to that of animal displacements and local-scale human motion in that it can be approximated by Lévy flights with heavy tails that obey power laws. Scaling exponent and power-law fit differ by type of THA, being highest in refuge-seeking and tourism and lowest in student exchange. Variance in the availability of resources and opportunities for satisfying associated needs appears to explain these differences. Over time (1960-2010), the Lévy-flight pattern remains intact and remarkably stable, contradicting the popular notion that socio-technological trends lead to a "death of distance." Humans have not become more "global" over time, they rather became more mobile in general, i.e. they move and communicate more at all distances. Hence, it would be more adequate to speak of "mobilization" than of "globalization." Longitudinal change occurs only in some types of THA and predominantly at short distances, indicating regional rather than global shifts. Copyright © 2016 Elsevier Inc. All rights reserved.

  13. Quantitatively accurate activity measurements with a dedicated cardiac SPECT camera: Physical phantom experiments

    Energy Technology Data Exchange (ETDEWEB)

    Pourmoghaddas, Amir, E-mail: apour@ottawaheart.ca; Wells, R. Glenn [Physics Department, Carleton University, Ottawa, Ontario K1S 5B6, Canada and Cardiology, The University of Ottawa Heart Institute, Ottawa, Ontario K1Y4W7 (Canada)

    2016-01-15

    Purpose: Recently, there has been increased interest in dedicated cardiac single photon emission computed tomography (SPECT) scanners with pinhole collimation and improved detector technology due to their improved count sensitivity and resolution over traditional parallel-hole cameras. With traditional cameras, energy-based approaches are often used in the clinic for scatter compensation because they are fast and easily implemented. Some of the cardiac cameras use cadmium-zinc-telluride (CZT) detectors which can complicate the use of energy-based scatter correction (SC) due to the low-energy tail—an increased number of unscattered photons detected with reduced energy. Modified energy-based scatter correction methods can be implemented, but their level of accuracy is unclear. In this study, the authors validated by physical phantom experiments the quantitative accuracy and reproducibility of easily implemented correction techniques applied to {sup 99m}Tc myocardial imaging with a CZT-detector-based gamma camera with multiple heads, each with a single-pinhole collimator. Methods: Activity in the cardiac compartment of an Anthropomorphic Torso phantom (Data Spectrum Corporation) was measured through 15 {sup 99m}Tc-SPECT acquisitions. The ratio of activity concentrations in organ compartments resembled a clinical {sup 99m}Tc-sestamibi scan and was kept consistent across all experiments (1.2:1 heart to liver and 1.5:1 heart to lung). Two background activity levels were considered: no activity (cold) and an activity concentration 1/10th of the heart (hot). A plastic “lesion” was placed inside of the septal wall of the myocardial insert to simulate the presence of a region without tracer uptake and contrast in this lesion was calculated for all images. The true net activity in each compartment was measured with a dose calibrator (CRC-25R, Capintec, Inc.). A 10 min SPECT image was acquired using a dedicated cardiac camera with CZT detectors (Discovery NM530c, GE

  14. Quantitative Proteomics Reveals Temporal Proteomic Changes in Signaling Pathways during BV2 Mouse Microglial Cell Activation.

    Science.gov (United States)

    Woo, Jongmin; Han, Dohyun; Wang, Joseph Injae; Park, Joonho; Kim, Hyunsoo; Kim, Youngsoo

    2017-09-01

    The development of systematic proteomic quantification techniques in systems biology research has enabled one to perform an in-depth analysis of cellular systems. We have developed a systematic proteomic approach that encompasses the spectrum from global to targeted analysis on a single platform. We have applied this technique to an activated microglia cell system to examine changes in the intracellular and extracellular proteomes. Microglia become activated when their homeostatic microenvironment is disrupted. There are varying degrees of microglial activation, and we chose to focus on the proinflammatory reactive state that is induced by exposure to such stimuli as lipopolysaccharide (LPS) and interferon-gamma (IFN-γ). Using an improved shotgun proteomics approach, we identified 5497 proteins in the whole-cell proteome and 4938 proteins in the secretome that were associated with the activation of BV2 mouse microglia by LPS or IFN-γ. Of the differentially expressed proteins in stimulated microglia, we classified pathways that were related to immune-inflammatory responses and metabolism. Our label-free parallel reaction monitoring (PRM) approach made it possible to comprehensively measure the hyper-multiplex quantitative value of each protein by high-resolution mass spectrometry. Over 450 peptides that corresponded to pathway proteins and direct or indirect interactors via the STRING database were quantified by label-free PRM in a single run. Moreover, we performed a longitudinal quantification of secreted proteins during microglial activation, in which neurotoxic molecules that mediate neuronal cell loss in the brain are released. These data suggest that latent pathways that are associated with neurodegenerative diseases can be discovered by constructing and analyzing a pathway network model of proteins. Furthermore, this systematic quantification platform has tremendous potential for applications in large-scale targeted analyses. The proteomics data for

  15. A framework for the quantitative assessment of climate change impacts on water-related activities at the basin scale

    OpenAIRE

    Anghileri, D.; Pianosi, F.; Soncini-Sessa, R.

    2011-01-01

    While quantitative assessment of the climate change impact on hydrology at the basin scale is quite addressed in the literature, extension of quantitative analysis to impact on the ecological, economic and social sphere is still limited, although well recognized as a key issue to support water resource planning and promote public participation. In this paper we propose a framework for assessing climate change impact on water-related activities at the basin scale. The specific features of our ...

  16. Structure of the c(2x2) Mn/Ni(001) surface alloy by quantitative photoelectron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Banerjee, S.; Denlinger, J.; Chen, X. [Univ. of Wisconsin, Milwaukee, WI (United States)] [and others

    1997-04-01

    Surface alloys are two-dimensional metallic systems that can have structures that are unique to the surface, and have no counterpart in the bulk binary phase diagram. A very unusual structure was reported for the Mn-Ni system, based on a quantitative LEED structure determination, which showed that the Mn atoms were displaced out of the surface by a substantial amount. This displacement was attributed to a large magnetic moment on the Mn atoms. The structure of the Mn-Ni surface alloy was proposed to be based on a bulk termination model. Magnetic measurements on the Mn-Ni surface alloys, however, showed conclusively that the magnetic structure of these surface alloys is completely different from the bulk alloy analogs. For example, bulk MnNi is an antiferromagnet, whereas the surface alloy is ferromagnetic. This suggests that the proposed structure based on bulk termination, may not be correct. X-ray Photoelectron Diffraction (XPD) techniques were used to investigate this structure, using both a comparison to multiple scattering calculations and photoelectron holography. In this article the authors present some of the results from the quantitative analysis of individual diffraction patterns by comparison to theory.

  17. Quantitation of 11 alkylamines in atmospheric samples: separating structural isomers by ion chromatography

    Science.gov (United States)

    Place, Bryan K.; Quilty, Aleya T.; Di Lorenzo, Robert A.; Ziegler, Susan E.; VandenBoer, Trevor C.

    2017-03-01

    Amines are important drivers in particle formation and growth, which have implications for Earth's climate. In this work, we developed an ion chromatographic (IC) method using sample cation-exchange preconcentration for separating and quantifying the nine most abundant atmospheric alkylamines (monomethylamine (MMAH+), dimethylamine (DMAH+), trimethylamine (TMAH+), monoethylamine (MEAH+), diethylamine (DEAH+), triethylamine (TEAH+), monopropylamine (MPAH+), isomonopropylamine (iMPAH+), and monobutylamine (MBAH+)) and two alkyl diamines (1, 4-diaminobutane (DABH+) and 1, 5-diaminopentane (DAPH+)). Further, the developed method separates the suite of amines from five common atmospheric inorganic cations (Na+, NH4+, K+, Mg2+, Ca2+). All 16 cations are greater than 95 % baseline resolved and elute in a runtime of 35 min. This paper describes the first successful separation of DEAH+ and TMAH+ by IC and achieves separation between three sets of structural isomers, providing specificity not possible by mass spectrometry. The method detection limits for the alkylamines are in the picogram per injection range and the method precision (±1σ) analyzed over 3 months was within 16 % for all the cations. The performance of the IC method for atmospheric application was tested with biomass-burning (BB) particle extracts collected from two forest fire plumes in Canada. In extracts of a size-resolved BB sample from an aged plume, we detected and quantified MMAH+, DMAH+, TMAH+, MEAH+, DEAH+, and TEAH+ in the presence of Na+, NH4+, and K+ at molar ratios of amine to inorganic cation ranging from 1 : 2 to 1 : 1000. Quantities of DEAH+ and DMAH+ of 0.2-200 and 3-1200 ng m-3, respectively, were present in the extracts and an unprecedented amine-to-ammonium molar ratio greater than 1 was observed in particles with diameters spanning 56-180 nm. Extracts of respirable fine-mode particles (PM2. 5) from a summer forest fire in British Columbia in 2015 were found to contain iMPAH+, TMAH+, DEAH

  18. Quantitative Survey and Structural Classification of Fracking Chemicals Reported in Unconventional Gas Exploitation

    Science.gov (United States)

    Elsner, Martin; Schreglmann, Kathrin

    2015-04-01

    Few technologies are being discussed in such controversial terms as hydraulic fracturing ("fracking") in the recovery of unconventional gas. Particular concern regards the chemicals that may return to the surface as a result of hydraulic fracturing. These are either "fracking chemicals" - chemicals that are injected together with the fracking fluid to optimize the fracturing performance or geogenic substances which may turn up during gas production, in the so-called produced water originating from the target formation. Knowledge about them is warranted for several reasons. (1) Monitoring. Air emissions are reported to arise from well drilling, the gas itself or condensate tanks. In addition, potential spills and accidents bear the danger of surface and shallow groundwater contaminations. Monitoring strategies are therefore warranted to screen for "indicator" substances of potential impacts. (2) Chemical Analysis. To meet these analytical demands, target substances must be defined so that adequate sampling approaches and analytical methods can be developed. (3) Transformation in the Subsurface. Identification and classification of fracking chemicals (aromatics vs. alcohols vs. acids, esters, etc.) is further important to assess the possibility of subsurface reactions which may potentially generate new, as yet unidentified transformation products. (4) Wastewater Treatment. For the same reason chemical knowledge is important for optimized wastewater treatment strategies. (5) Human and Ecosystem Health. Knowledge of the most frequent fracking chemicals is further essential for risk assessment (environmental behavior, toxicity) (6) Public Discussions. Finally, an overview of reported fracking chemicals can provide unbiased scientific into current public debates and enable critical reviews of Green Chemistry approaches. Presently, however, such information is not readily available. We aim to close this knowledge gap by providing a quantitative overview of chemical

  19. Calcaneal Quantitative Ultrasound Indicates Reduced Bone Status Among Physically Active Adult Forager-Horticulturalists.

    Science.gov (United States)

    Stieglitz, Jonathan; Madimenos, Felicia; Kaplan, Hillard; Gurven, Michael

    2016-03-01

    Sedentary lifestyle contributes to osteoporosis and fragility fracture risks among modern humans, but whether such risks are prevalent in physically active preindustrial societies with lower life expectancies is unclear. Osteoporosis should be readily observable in preindustrial societies if it was regularly experienced over human history. In this study of 142 older adult Tsimane forager-horticulturalists (mean age ± SD, 62.1 ± 8.6 years; range, 50 to 85 years; 51% female) we used calcaneal quantitative ultrasonography (qUS) to assess bone status, document prevalence of adults with reduced bone status, and identify factors (demographic, anthropometric, immunological, kinesthetic) associated with reduced bone status. Men (23%) are as likely as women (25%) to have reduced bone status, although age-related decline in qUS parameters is attenuated for men. Adiposity and fat-free mass positively co-vary with qUS parameters for women but not men. Leukocyte count is inversely associated with qUS parameters controlling for potential confounders; leukocyte count is positively correlated within adults over time, and adults with persistently low counts have higher adjusted qUS parameters (6% to 8%) than adults with a high count. Reduced bone status characteristic of osteoporosis is common among active Tsimane with minimal exposure to osteoporosis risk factors found in industrialized societies, but with energetic constraints and high pathogen burden. © 2015 American Society for Bone and Mineral Research.

  20. Quantitative enzyme activity determination with zeptomole sensitivity by microfluidic gradient-gel zymography.

    Science.gov (United States)

    Hughes, Alex J; Herr, Amy E

    2010-05-01

    We describe a sensitive zymography technique that utilizes an automated microfluidic platform to report enzyme molecular weight, amount, and activity (including k(cat) and K(m)) from dilute protein mixtures. Calf intestinal alkaline phosphatase (CIP) is examined in detail as a model enzyme system, and the method is also demonstrated for horseradish peroxidase (HRP). The 40 min assay has a detection limit of 5 zmol ( approximately 3 000 molecules) of CIP. Two-step pore-limit electrophoresis with enzyme assay (PLENZ) is conducted in a single, straight microchannel housing a polyacrylamide (PA) pore-size gradient gel. In the first step, pore limit electrophoresis (PLE) sizes and pseudoimmobilizes resolved proteins. In the second step, electrophoresis transports both charged and neutral substrates into the PLE channel to the entrapped proteins. Arrival of substrate at the resolved enzyme band generates fluorescent product that reveals enzyme molecular weight against a fluorescent protein ladder. Additionally, the PLENZ zymography assay reports the kinetic properties of CIP in a fully quantitative manner. In contrast to covalent enzyme immobilization, physical pseudoimmobilization of CIP in the PA gel does not significantly reduce its maximum substrate turnover rate. However, an 11-fold increase in the Michaelis constant (over the free solution value) is observed, consistent with diffusional limitations on substrate access to the enzyme active site. PLENZ offers a robust platform for rapid and multiplexed functional analysis of heterogeneous protein samples in drug discovery, clinical diagnostics, and biocatalyst engineering.

  1. Comparison of quantitative EEG characteristics of quiet and active sleep in newborns.

    Science.gov (United States)

    Paul, Karel; Krajca, Vladimír; Roth, Zdenek; Melichar, Jan; Petránek, Svojmil

    2003-11-01

    The aim of the present study was to verify whether the proposed method of computer-supported EEG analysis is able to differentiate the EEG activity in quiet sleep (QS) from that in active sleep (AS) in newborns. A quantitative description of the neonatal EEG may contribute to a more exact evaluation of the functional state of the brain, as well as to a refinement of diagnostics of brain dysfunction manifesting itself frequently as 'dysrhythmia' or 'dysmaturity'. Twenty-one healthy newborns (10 full-term and 11 pre-term) were examined polygraphically (EEG-eight channels, respiration, ECG, EOG and EMG) in the course of sleep. From each EEG record, two 5-min samples (one from QS and one from AS) were subject to an off-line computerized analysis. The obtained data were averaged with respect to the sleep state and to the conceptional age. The number of variables was reduced by means of factor analysis. All factors identified by factor analysis were highly significantly influenced by sleep states in both developmental periods. Likewise, a comparison of the measured variables between QS and AS revealed many statistically significant differences. The variables describing (a) the number and length of quasi-stationary segments, (b) voltage and (c) power in delta and theta bands contributed to the greatest degree to the differentiation of EEGs between both sleep states. The presented method of the computerized EEG analysis which has good discriminative potential is adequately sensitive and describes the neonatal EEG with convenient accuracy.

  2. Quantitative Secretome Analysis of Activated Jurkat Cells Using Click Chemistry-Based Enrichment of Secreted Glycoproteins.

    Science.gov (United States)

    Witzke, Kathrin E; Rosowski, Kristin; Müller, Christian; Ahrens, Maike; Eisenacher, Martin; Megger, Dominik A; Knobloch, Jürgen; Koch, Andrea; Bracht, Thilo; Sitek, Barbara

    2017-01-06

    Quantitative secretome analyses are a high-performance tool for the discovery of physiological and pathophysiological changes in cellular processes. However, serum supplements in cell culture media limit secretome analyses, but serum depletion often leads to cell starvation and consequently biased results. To overcome these limiting factors, we investigated a model of T cell activation (Jurkat cells) and performed an approach for the selective enrichment of secreted proteins from conditioned medium utilizing metabolic marking of newly synthesized glycoproteins. Marked glycoproteins were labeled via bioorthogonal click chemistry and isolated by affinity purification. We assessed two labeling compounds conjugated with either biotin or desthiobiotin and the respective secretome fractions. 356 proteins were quantified using the biotin probe and 463 using desthiobiotin. 59 proteins were found differentially abundant (adjusted p-value ≤0.05, absolute fold change ≥1.5) between inactive and activated T cells using the biotin method and 86 using the desthiobiotin approach, with 31 mutual proteins cross-verified by independent experiments. Moreover, we analyzed the cellular proteome of the same model to demonstrate the benefit of secretome analyses and provide comprehensive data sets of both. 336 proteins (61.3%) were quantified exclusively in the secretome. Data are available via ProteomeXchange with identifier PXD004280.

  3. Odor-active constituents in fresh pineapple (Ananas comosus [L.] Merr.) by quantitative and sensory evaluation.

    Science.gov (United States)

    Tokitomo, Yukiko; Steinhaus, Martin; Büttner, Andrea; Schieberle, Peter

    2005-07-01

    By application of aroma extract dilution analysis (AEDA) to an aroma distillate prepared from fresh pineapple using solvent-assisted flavor evaporation (SAFE), 29 odor-active compounds were detected in the flavor dilution (FD) factor range of 2 to 4,096. Quantitative measurements performed by stable isotope dilution assays (SIDA) and a calculation of odor activity values (OAVs) of 12 selected odorants revealed the following compounds as key odorants in fresh pineapple flavor: 4-hydroxy-2,5-dimethyl-3(2H)-furanone (HDF; sweet, pineapple-like, caramel-like), ethyl 2-methylpropanoate (fruity), ethyl 2-methylbutanoate (fruity) followed by methyl 2-methylbutanoate (fruity, apple-like) and 1-(E,Z)-3,5-undecatriene (fresh, pineapple-like). A mixture of these 12 odorants in concentrations equal to those in the fresh pineapple resulted in an odor profile similar to that of the fresh juice. Furthermore, the results of omission tests using the model mixture showed that HDF and ethyl 2-methylbutanoate are character impact odorants in fresh pineapple.

  4. Quantitative analysis of diet structure by real-time PCR, reveals different feeding patterns by two dominant grasshopper species

    Science.gov (United States)

    Huang, Xunbing; Wu, Huihui; McNeill, Mark Richard; Qin, Xinghu; Ma, Jingchuan; Tu, Xiongbing; Cao, Guangchun; Wang, Guangjun; Nong, Xiangqun; Zhang, Zehua

    2016-01-01

    Studies on grasshopper diets have historically employed a range of methodologies, each with certain advantages and disadvantages. For example, some methodologies are qualitative instead of quantitative. Others require long experimental periods or examine population-level effects, only. In this study, we used real-time PCR to examine diets of individual grasshoppers. The method has the advantage of being both fast and quantitative. Using two grasshopper species, Oedaleus asiaticus and Dasyhippus barbipes, we designed ITS primer sequences for their three main host plants, Stipa krylovii, Leymus chinensis and Cleistogenes squarrosa and used real-time PCR method to test diet structure both qualitatively and quantitatively. The lowest detection efficiency of the three grass species was ~80% with a strong correlation between actual and PCR-measured food intake. We found that Oedaleus asiaticus maintained an unchanged diet structure across grasslands with different grass communities. By comparison, Dasyhippus barbipes changed its diet structure. These results revealed why O. asiaticus distribution is mainly confined to Stipa-dominated grassland, and D. barbipes is more widely distributed across Inner Mongolia. Overall, real-time PCR was shown to be a useful tool for investigating grasshopper diets, which in turn offers some insight into grasshopper distributions and improved pest management. PMID:27562455

  5. Functional structure of spontaneous sleep slow oscillation activity in humans.

    Directory of Open Access Journals (Sweden)

    Danilo Menicucci

    Full Text Available BACKGROUND: During non-rapid eye movement (NREM sleep synchronous neural oscillations between neural silence (down state and neural activity (up state occur. Sleep Slow Oscillations (SSOs events are their EEG correlates. Each event has an origin site and propagates sweeping the scalp. While recent findings suggest a SSO key role in memory consolidation processes, the structure and the propagation of individual SSO events, as well as their modulation by sleep stages and cortical areas have not been well characterized so far. METHODOLOGY/PRINCIPAL FINDINGS: We detected SSO events in EEG recordings and we defined and measured a set of features corresponding to both wave shapes and event propagations. We found that a typical SSO shape has a transition to down state, which is steeper than the following transition from down to up state. We show that during SWS SSOs are larger and more locally synchronized, but less likely to propagate across the cortex, compared to NREM stage 2. Also, the detection number of SSOs as well as their amplitudes and slopes, are greatest in the frontal regions. Although derived from a small sample, this characterization provides a preliminary reference about SSO activity in healthy subjects for 32-channel sleep recordings. CONCLUSIONS/SIGNIFICANCE: This work gives a quantitative picture of spontaneous SSO activity during NREM sleep: we unveil how SSO features are modulated by sleep stage, site of origin and detection location of the waves. Our measures on SSOs shape indicate that, as in animal models, onsets of silent states are more synchronized than those of neural firing. The differences between sleep stages could be related to the reduction of arousal system activity and to the breakdown of functional connectivity. The frontal SSO prevalence could be related to a greater homeostatic need of the heteromodal association cortices.

  6. The effect of volume-of-interest misregistration on quantitative planar activity and dose estimation

    International Nuclear Information System (INIS)

    Song, N; Frey, E C; He, B

    2010-01-01

    In targeted radionuclide therapy (TRT), dose estimation is essential for treatment planning and tumor dose response studies. Dose estimates are typically based on a time series of whole-body conjugate view planar or SPECT scans of the patient acquired after administration of a planning dose. Quantifying the activity in the organs from these studies is an essential part of dose estimation. The quantitative planar (QPlanar) processing method involves accurate compensation for image degrading factors and correction for organ and background overlap via the combination of computational models of the image formation process and 3D volumes of interest defining the organs to be quantified. When the organ VOIs are accurately defined, the method intrinsically compensates for attenuation, scatter and partial volume effects, as well as overlap with other organs and the background. However, alignment between the 3D organ volume of interest (VOIs) used in QPlanar processing and the true organ projections in the planar images is required. The aim of this research was to study the effects of VOI misregistration on the accuracy and precision of organ activity estimates obtained using the QPlanar method. In this work, we modeled the degree of residual misregistration that would be expected after an automated registration procedure by randomly misaligning 3D SPECT/CT images, from which the VOI information was derived, and planar images. Mutual information-based image registration was used to align the realistic simulated 3D SPECT images with the 2D planar images. The residual image misregistration was used to simulate realistic levels of misregistration and allow investigation of the effects of misregistration on the accuracy and precision of the QPlanar method. We observed that accurate registration is especially important for small organs or ones with low activity concentrations compared to neighboring organs. In addition, residual misregistration gave rise to a loss of precision

  7. Quantitative size-dependent structure and strain determination of CdSe nanoparticles using atomic pair distribution function analysis

    Energy Technology Data Exchange (ETDEWEB)

    Masadeh, A S; Bozin, E S; Farrow, C L; Paglia, G; Juhas, P; Billinge, S J. L.; Karkamkar, A; Kanatzidis, M G [Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824-1116 (United States); Department of Chemistry, Michigan State University, East Lansing, Michigan 48824-1116 (United States)

    2007-09-15

    The size-dependent structure of CdSe nanoparticles, with diameters ranging from 2 to 4 nm, has been studied using the atomic pair distribution function (PDF) method. The core structure of the measured CdSe nanoparticles can be described in terms of the wurtzite atomic structure with extensive stacking faults. The density of faults in the nanoparticles is {approx}50%. The diameter of the core region was extracted directly from the PDF data and is in good agreement with the diameter obtained from standard characterization methods, suggesting that there is little surface amorphous region. A compressive strain was measured in the Cd-Se bond length that increases with decreasing particle size being 0.5% with respect to bulk CdSe for the 2 nm diameter particles. This study demonstrates the size-dependent quantitative structural information that can be obtained even from very small nanoparticles using the PDF approach.

  8. Quantitation of the receptor for urokinase plasminogen activator by enzyme-linked immunosorbent assay

    DEFF Research Database (Denmark)

    Rønne, E; Behrendt, N; Ploug, M

    1994-01-01

    variant of uPAR, suPAR, has been constructed by recombinant technique and the protein content of a purified suPAR standard preparation was determined by amino acid composition analysis. The sensitivity of the assay (0.6 ng uPAR/ml) is strong enough to measure uPAR in extracts of cultured cells and cancer......Binding of the urokinase plasminogen activator (uPA) to a specific cell surface receptor (uPAR) plays a crucial role in proteolysis during tissue remodelling and cancer invasion. An immunosorbent assay for the quantitation of uPAR has now been developed. This assay is based on two monoclonal...... antibodies recognizing the non-ligand binding part of this receptor, and it detects both free and occupied uPAR, in contrast to ligand-binding assays used previously. In a variant of the assay, the occupied fraction of uPAR is selectively detected with a uPA antibody. To be used as a standard, a soluble...

  9. Quantitative Interpretation of X-ray Absorption Near Structure Continuation Progress Report for 1st year 9/15/98-9/14/99

    International Nuclear Information System (INIS)

    Rehr, John J.; Bare, Simon; Stocht, Joachim

    1999-01-01

    OAK-B135 Quantitative Interpretation of X-ray Absorption Near Structure Continuation Progress Report for 1st year 9/15/98-9/14/99. This paper proposes to develop two industrial research collaborations to further develop the FEFF8 x-ray spectroscopy code to achieve a quantitative interpretation of x-ray absorption near edge structure (XANES) in materials of interest in energy research: (a) Quantitative interpretation of XANES for heterogeneous catalysts and disordered materials; and (b) quantitative interpretation of white-lines in XANES. The paper also outlines significant results achieved during the first Grant year

  10. Active region structures in the transition region and corona

    International Nuclear Information System (INIS)

    Webb, D.F.

    1981-01-01

    Observational aspects of the transition region and coronal structures of the solar active region are reviewed with an emphasis on imaging of the plasma loops which act as tracers of the magnetic flux loops. The study of the basic structure of an active region is discussed in terms of the morphological and thermal classifications of active region loops, including umbral structures, and observational knowledge of the thermal structure of loops is considered in relation to scaling laws, emission measures and the structures of individual loops. The temporal evolution of active region loop structures is reviewed with emphasis on ephemeral regions and the emergence of active regions. Planned future spaceborne observations of active region loop structures in the EUV and soft X-ray regions are also indicated

  11. Structure activity relationships to assess new chemicals under TSCA

    Energy Technology Data Exchange (ETDEWEB)

    Auletta, A.E. [Environmental Protection Agency, Washington, DC (United States)

    1990-12-31

    Under Section 5 of the Toxic Substances Control Act (TSCA), manufacturers must notify the US Environmental Protection Agency (EPA) 90 days before manufacturing, processing, or importing a new chemical substance. This is referred to as a premanufacture notice (PMN). The PMN must contain certain information including chemical identity, production volume, proposed uses, estimates of exposure and release, and any health or environmental test data that are available to the submitter. Because there is no explicit statutory authority that requires testing of new chemicals prior to their entry into the market, most PMNs are submitted with little or no data. As a result, EPA has developed special techniques for hazard assessment of PMN chemicals. These include (1) evaluation of available data on the chemical itself, (2) evaluation of data on analogues of the PMN, or evaluation of data on metabolites or analogues of metabolites of the PMN, (3) use of quantitative structure activity relationships (QSARs), and (4) knowledge and judgement of scientific assessors in the interpretation and integration of the information developed in the course of the assessment. This approach to evaluating potential hazards of new chemicals is used to identify those that are most in need of addition review of further testing. It should not be viewed as a replacement for testing. 4 tabs.

  12. Quantitative PET of human urokinase-type plasminogen activator receptor with 64Cu-DOTA-AE105

    DEFF Research Database (Denmark)

    Persson, Morten; Madsen, Jacob; Østergaard, Søren

    2012-01-01

    Expression levels of the urokinase-type plasminogen activator receptor (uPAR) represent an established biomarker for poor prognosis in a variety of human cancers. The objective of the present study was to explore whether noninvasive PET can be used to perform a quantitative assessment of expressi...

  13. Structural change in the petroleum activities; Strukturendringer i petroleumsvirksomheten

    Energy Technology Data Exchange (ETDEWEB)

    2009-07-01

    The report is twofold. First it is described a reference situation for the petroleum industry based on qualitative and quantitative parameters. The purpose of this section is to form a basis of a future observation can be assessed. Then referred the views and reviews a wide range of stake holders in the industry has about how the structures in the petroleum industry will evolve in the years ahead. The views and reviews that are reproduced are from players in the petroleum industry itself, represented by 48 companies and organizations, and are not the views or opinions of Ministry of Petroleum and Energy. Participants' attention is mainly focused on how StatoilHydro will affect the industry, but it is also a general perception that there are many other factors that are just as important for how the industry will evolve in the long term. Participants' views will help to identify trends that may affect the player image. The project is not intended to constitute a strategy for or how to accommodate structural changes in the petroleum industry. The report discusses not systematically the structural changes that will be positive or negative for the industry and proposes no measures that will affect them. In Chapter 5, however, rendered what the various players in the interview rounds have proposed measures to counter the various structural changes. Finally touches the report not the significance of structural changes in the industry may have on health, safety and environment (HSE) in activity. The views and reviews from the players were passed in 2008, before the problems in the financial industry gained a considerable extent. Data and forecasts are also prepared during this period. Reviews in the report were accordingly given before one learned about the extent of the economic development and are not revised in the afterwards. Ministry of Petroleum and Energy will in the years ahead have to have a continuous attention to the issues described in this report. It

  14. Seismic activity and deep conductivity structure\

    Czech Academy of Sciences Publication Activity Database

    Kováčiková, Světlana; Logvinov, I. M.; Nazarevych, A.; Nazarevych, L.; Pek, Josef; Tarasov, V.; Kalenda, Pavel

    2016-01-01

    Roč. 60, č. 2 (2016), s. 280-296 ISSN 0039-3169 Institutional support: RVO:67985530 ; RVO:67985891 Keywords : seismic ity * conductivity structure * Earth´s crust * Eastern Carpathians Subject RIV: DC - Siesmology, Volcanology, Earth Structure Impact factor: 0.764, year: 2016

  15. The power of joint application of LEED and DFT in quantitative surface structure determination

    International Nuclear Information System (INIS)

    Heinz, K; Hammer, L; Mueller, S

    2008-01-01

    It is demonstrated for several cases that the joint application of low-energy electron diffraction (LEED) and structural calculations using density functional theory (DFT) can retrieve the correct surface structure even though single application of both methods fails. On the experimental side (LEED) the failure can be due to the simultaneous presence of weak and very strong scatterers or to an insufficient data base leaving different structures with the same quality of fit between experimental data and calculated model intensities. On the theory side (DFT) it can be difficult to predict the coverage of an adsorbate or two different structures may own almost the same total energy, but only one of the structures is assumed in experiment due to formation kinetics. It is demonstrated how in the different cases the joint application of both methods-which yield about the same structural precision-offers a way out of the dilemma

  16. Structure of the first- and second-neighbor shells of simulated water: Quantitative relation to translational and orientational order

    Science.gov (United States)

    Yan, Zhenyu; Buldyrev, Sergey V.; Kumar, Pradeep; Giovambattista, Nicolas; Debenedetti, Pablo G.; Stanley, H. Eugene

    2007-11-01

    We perform molecular dynamics simulations of water using the five-site transferable interaction potential (TIP5P) model to quantify structural order in both the first shell (defined by four nearest neighbors) and second shell (defined by twelve next-nearest neighbors) of a central water molecule. We find that the anomalous decrease of orientational order upon compression occurs in both shells, but the anomalous decrease of translational order upon compression occurs mainly in the second shell. The decreases of translational order and orientational order upon compression (called the “structural anomaly”) are thus correlated only in the second shell. Our findings quantitatively confirm the qualitative idea that the thermodynamic, structural, and hence dynamic anomalies of water are related to changes upon compression in the second shell.

  17. FDTD-based quantitative analysis of terahertz wave detection for multilayered structures.

    Science.gov (United States)

    Tu, Wanli; Zhong, Shuncong; Shen, Yaochun; Zhou, Qing; Yao, Ligang

    2014-10-01

    Experimental investigations have shown that terahertz pulsed imaging (TPI) is able to quantitatively characterize a range of multilayered media (e.g., biological issues, pharmaceutical tablet coatings, layered polymer composites, etc.). Advanced modeling of the interaction of terahertz radiation with a multilayered medium is required to enable the wide application of terahertz technology in a number of emerging fields, including nondestructive testing. Indeed, there have already been many theoretical analyses performed on the propagation of terahertz radiation in various multilayered media. However, to date, most of these studies used 1D or 2D models, and the dispersive nature of the dielectric layers was not considered or was simplified. In the present work, the theoretical framework of using terahertz waves for the quantitative characterization of multilayered media was established. A 3D model based on the finite difference time domain (FDTD) method is proposed. A batch of pharmaceutical tablets with a single coating layer of different coating thicknesses and different refractive indices was modeled. The reflected terahertz wave from such a sample was computed using the FDTD method, assuming that the incident terahertz wave is broadband, covering a frequency range up to 3.5 THz. The simulated results for all of the pharmaceutical-coated tablets considered were found to be in good agreement with the experimental results obtained using a commercial TPI system. In addition, we studied a three-layered medium to mimic the occurrence of defects in the sample.

  18. Quantitative analysis of contrast-enhanced ultrasonography of the bowel wall can predict disease activity in inflammatory bowel disease

    Energy Technology Data Exchange (ETDEWEB)

    Romanini, Laura, E-mail: laura.romanini@libero.it [Department of Radiology, Spedali Civili di Brescia, P.le Spedali Civili, 1, 25123 Brescia (Italy); Passamonti, Matteo, E-mail: matteopassamonti@gmail.com [Department of Radiology-AO Provincia di Lodi, Via Fissiraga, 15, 26900 Lodi (Italy); Navarria, Mario, E-mail: navarria.mario@tiscali.it [Department of Radiology-ASL Vallecamonica-Sebino, Via Manzoni 142, 25040 Esine, BS (Italy); Lanzarotto, Francesco, E-mail: francesco.lanzarotto@spedalicivili.brescia.it [Department of Gastroenterology, Spedali Civili di Brescia, P.le Spedali Civili, 1, 25123 Brescia (Italy); Villanacci, Vincenzo, E-mail: villanac@alice.it [Department of Pathology, Spedali Civili di Brescia, P.le Spedali Civili, 1, 25123 Brescia (Italy); Grazioli, Luigi, E-mail: radiologia1@spedalicivili.brescia.it [Department of Radiology, Spedali Civili di Brescia, P.le Spedali Civili, 1, 25123 Brescia (Italy); Calliada, Fabrizio, E-mail: fabrizio.calliada@gmail.com [Department of Radiology, University of Pavia, Viale Camillo Golgi 19, 27100 Pavia (Italy); Maroldi, Roberto, E-mail: rmaroldi@gmail.com [Department of Radiology, University of Brescia, P.le Spedali Civili, 1, 25123 Brescia (Italy)

    2014-08-15

    Purpose: To evaluate the accuracy of quantitative analysis of bowel wall enhancement in inflammatory bowel disease (IBD) with contrast enhanced ultrasound (CEUS) by comparing the results with vascular density in a biopsy sample from the same area of the intestinal tract, and to determine the usefulness of this analysis for the prediction of disease activity. Materials and methods: This prospective study was approved by our institute's ethics committee and all patients gave written informed consent. We enrolled 33 consecutive adult patients undergoing colonoscopy and biopsy for IBD. All patients underwent CEUS and the results were quantitatively analyzed. Vessel count per high-power field on biopsy specimens was compared with colonoscopy, baseline ultrasonography, and CEUS findings, and with analysis of peak intensity, time to peak, regional blood volume, mean transit time, and regional blood flow. Results in patients with high and low vascular density were compared using Fisher's test, t-test, Pearson's correlation test, and receiver operating characteristic curve (ROC) analysis. Cutoff values were determined using ROC analysis, and sensitivity and specificity were calculated. Results: High vascular density (>265 vessels per field) on histological examination was significantly correlated with active disease on colonoscopy, baseline ultrasonography, and CEUS (p < .0001). Quantitative analysis showed a higher enhancement peak, a shorter time to peak enhancement, a higher regional blood flow and regional blood volume in patients with high vascular density than in those with low vascular density. Cutoff values to distinguish between active and inactive disease were identified for peak enhancement (>40.5%), and regional blood flow (>54.8 ml/min). Conclusion: Quantitative analysis of CEUS data correlates with disease activity as determined by vascular density. Quantitative parameters of CEUS can be used to predict active disease with high sensitivity and

  19. Quantitative analysis of contrast-enhanced ultrasonography of the bowel wall can predict disease activity in inflammatory bowel disease

    International Nuclear Information System (INIS)

    Romanini, Laura; Passamonti, Matteo; Navarria, Mario; Lanzarotto, Francesco; Villanacci, Vincenzo; Grazioli, Luigi; Calliada, Fabrizio; Maroldi, Roberto

    2014-01-01

    Purpose: To evaluate the accuracy of quantitative analysis of bowel wall enhancement in inflammatory bowel disease (IBD) with contrast enhanced ultrasound (CEUS) by comparing the results with vascular density in a biopsy sample from the same area of the intestinal tract, and to determine the usefulness of this analysis for the prediction of disease activity. Materials and methods: This prospective study was approved by our institute's ethics committee and all patients gave written informed consent. We enrolled 33 consecutive adult patients undergoing colonoscopy and biopsy for IBD. All patients underwent CEUS and the results were quantitatively analyzed. Vessel count per high-power field on biopsy specimens was compared with colonoscopy, baseline ultrasonography, and CEUS findings, and with analysis of peak intensity, time to peak, regional blood volume, mean transit time, and regional blood flow. Results in patients with high and low vascular density were compared using Fisher's test, t-test, Pearson's correlation test, and receiver operating characteristic curve (ROC) analysis. Cutoff values were determined using ROC analysis, and sensitivity and specificity were calculated. Results: High vascular density (>265 vessels per field) on histological examination was significantly correlated with active disease on colonoscopy, baseline ultrasonography, and CEUS (p < .0001). Quantitative analysis showed a higher enhancement peak, a shorter time to peak enhancement, a higher regional blood flow and regional blood volume in patients with high vascular density than in those with low vascular density. Cutoff values to distinguish between active and inactive disease were identified for peak enhancement (>40.5%), and regional blood flow (>54.8 ml/min). Conclusion: Quantitative analysis of CEUS data correlates with disease activity as determined by vascular density. Quantitative parameters of CEUS can be used to predict active disease with high sensitivity and

  20. Quantitative and qualitative assessment of structural magnetic resonance imaging data in a two-center study

    International Nuclear Information System (INIS)

    Chalavi, Sima; Simmons, Andrew; Dijkstra, Hildebrand; Barker, Gareth J; Reinders, AAT Simone

    2012-01-01

    Multi-center magnetic resonance imaging (MRI) studies present an opportunity to advance research by pooling data. However, brain measurements derived from MR-images are susceptible to differences in MR-sequence parameters. It is therefore necessary to determine whether there is an interaction between the sequence parameters and the effect of interest, and to minimise any such interaction by careful choice of acquisition parameters. As an exemplar of the issues involved in multi-center studies, we present data from a study in which we aimed to optimize a set of volumetric MRI-protocols to define a protocol giving data that are consistent and reproducible across two centers and over time. Optimization was achieved based on data quality and quantitative measures, in our case using FreeSurfer and Voxel Based Morphometry approaches. Our approach consisted of a series of five comparisons. Firstly, a single-center dataset was collected, using a range of candidate pulse-sequences and parameters chosen on the basis of previous literature. Based on initial results, a number of minor changes were implemented to optimize the pulse-sequences, and a second single-center dataset was collected. FreeSurfer data quality measures were compared between datasets in order to determine the best performing sequence(s), which were taken forward to the next stage of testing. We subsequently acquired short-term and long-term two-center reproducibility data, and quantitative measures were again assessed to determine the protocol with the highest reproducibility across centers. Effects of a scanner software and hardware upgrade on the reproducibility of the protocols at one of the centers were also evaluated. Assessing the quality measures from the first two datasets allowed us to define artefact-free protocols, all with high image quality as assessed by FreeSurfer. Comparing the quantitative test and retest measures, we found high within-center reproducibility for all protocols, but lower

  1. Quantitative assessment of Aluminium cast Alloys` structural parameters to optimize ITS properties

    Directory of Open Access Journals (Sweden)

    L. Kuchariková

    2017-01-01

    Full Text Available The present work deals with evaluation of eutectic Si (its shape, size, and distribution, dendrite cell size and dendrite arm spacing in aluminium cast alloys which were cast into different moulds (sand and metallic. Structural parameters were evaluated using NIS-Elements image analyser software. This software is imaging analysis software for the evaluation, capture, archiving and automated measurement of structural parameters. The control of structural parameters by NIS Elements shows that optimum mechanical properties of aluminium cast alloys strongly depend on the distribution, morphology, size of eute ctic Si and matrix parameters.

  2. Synthesis and Antifungal Activity of Musa Phytoalexins and Structural Analogs

    Directory of Open Access Journals (Sweden)

    Adriana Gallego

    2000-07-01

    Full Text Available Several perinaphthenone/phenylphenalenone compounds were synthesized to establish a relationship between structure and antifungal activity against Mycosphaerella fijiensis. Substitutions on the unsaturated carbonyl system or addition of a phenyl group reduced antibiotic activity.

  3. Changes in bone structure of Corriedale sheep with inherited rickets: a peripheral quantitative computed tomography assessment.

    Science.gov (United States)

    Dittmer, Keren E; Firth, Elwyn C; Thompson, Keith G; Marshall, Jonathan C; Blair, Hugh T

    2011-03-01

    An inherited skeletal disease with gross and microscopic features of rickets has been diagnosed in Corriedale sheep in New Zealand. The aim of this study was to quantify the changes present in tibia from sheep with inherited rickets using peripheral quantitative computed tomography. In affected sheep, scans in the proximal tibia, where metaphysis becomes diaphysis, showed significantly greater trabecular bone mineral content (BMC) and bone mineral density (BMD). The sheep with inherited rickets had significantly greater BMC and bone area in the mid-diaphysis of the proximal tibia compared to control sheep. However, BMD in the mid-diaphysis was significantly less in affected sheep than in controls, due to the greater cortical area and lower voxel density values in affected sheep. From this it was concluded that the increased strain on under-mineralised bone in sheep with inherited rickets led to increased bone mass in an attempt to improve bone strength. Copyright © 2010 Elsevier Ltd. All rights reserved.

  4. LDR structural technology activities at JPL

    Science.gov (United States)

    Wada, Ben

    1988-01-01

    The status of the Large Deployable Reflector (LDR) technology requirements and the availability of that technology in the next few years are summarized. The research efforts at JPL related to these technology needs are also discussed. LDR requires that a large and relatively stiff truss-type backup structure have a surface accurate to 100 microns in space (initial position with thermal distortions) and the dynamic characteristics predictable and/or measurable by on-orbit system identification for micron level motion. This motion may result from the excitation of the lower modes or from wave-type motions. It is also assumed that the LDR structure can be ground tested to validate its ability to meet mission requirements. No program manager will commit a structural design based solely on analysis, unless the analysis is backed by a validation test program.

  5. Structural, photoconductive, thermoelectric and activation energy ...

    Indian Academy of Sciences (India)

    2016-07-21

    Jul 21, 2016 ... This report investigated the structural, optical and electrical properties of V-doped SnO2 thin films deposited using spray .... SnO2 films were deposited on rotating hot substrates under the ... cal band gap energy (Eg) for V-doped SnO2 thin films ..... by Sn4+, resulting in the generation of free electron,.

  6. A Quantitative Comparison Between Size, Shape, Topology and Simultaneous Optimization for Truss Structures

    Directory of Open Access Journals (Sweden)

    T.E. Müller

    Full Text Available Abstract There are typically three broad categories of structural optimization namely size, shape and topology. Over the past few decades various researchers have focused on developing techniques for optimizing structures by considering either one or a combination of these aspects. In this paper the efficiency of these techniques are investigated in an effort to quantify the improvement of the result obtained by utilizing a more complex optimization routine. The percentage of the structural weight saved and computational effort required are used as measures to compare these techniques. The well-known genetic algorithm with elitism is used to perform these tests on various benchmark structures found in literature. Some of the results that are obtained include that a simultaneous approach produces, on average, a 22 % better solution than a simple size optimization and a 12 % improvement when compared to a staged approach where the size, shape and topology of the structure is considered sequentially. From these results, it is concluded that a significant saving can be made by using a more complex optimization routine, such as a simultaneous approach.

  7. Quantifying structural alterations in Alzheimer's disease brains using quantitative phase imaging (Conference Presentation)

    Science.gov (United States)

    Lee, Moosung; Lee, Eeksung; Jung, JaeHwang; Yu, Hyeonseung; Kim, Kyoohyun; Yoon, Jonghee; Lee, Shinhwa; Jeong, Yong; Park, YongKeun

    2017-02-01

    Imaging brain tissues is an essential part of neuroscience because understanding brain structure provides relevant information about brain functions and alterations associated with diseases. Magnetic resonance imaging and positron emission tomography exemplify conventional brain imaging tools, but these techniques suffer from low spatial resolution around 100 μm. As a complementary method, histopathology has been utilized with the development of optical microscopy. The traditional method provides the structural information about biological tissues to cellular scales, but relies on labor-intensive staining procedures. With the advances of illumination sources, label-free imaging techniques based on nonlinear interactions, such as multiphoton excitations and Raman scattering, have been applied to molecule-specific histopathology. Nevertheless, these techniques provide limited qualitative information and require a pulsed laser, which is difficult to use for pathologists with no laser training. Here, we present a label-free optical imaging of mouse brain tissues for addressing structural alteration in Alzheimer's disease. To achieve the mesoscopic, unlabeled tissue images with high contrast and sub-micrometer lateral resolution, we employed holographic microscopy and an automated scanning platform. From the acquired hologram of the brain tissues, we could retrieve scattering coefficients and anisotropies according to the modified scattering-phase theorem. This label-free imaging technique enabled direct access to structural information throughout the tissues with a sub-micrometer lateral resolution and presented a unique means to investigate the structural changes in the optical properties of biological tissues.

  8. Prediction of the Formulation Dependence of the Glass Transition Temperature for Amine-Epoxy Copolymers Using a Quantitative Structure-Property Relationship Based on the AM1 Method

    National Research Council Canada - National Science Library

    Morrill, Jason

    2004-01-01

    A designer Quantitative Structure-Property Relationsbip (QSPR) based upon molecular properties calculated using the AM1 semi-empirical quantum mechanical metbod was developed to predict the glass transition temperature (Tg...

  9. Development of a method for urine bikunin/urinary trypsin inhibitor (UTI) quantitation and structural characterization: Application to type 1 and type 2 diabetes.

    Science.gov (United States)

    Lepedda, Antonio Junior; Nieddu, Gabriele; Rocchiccioli, Silvia; Fresu, Pietro; De Muro, Pierina; Formato, Marilena

    2013-12-01

    Bikunin is a plasma proteinase inhibitor often associated with inflammatory conditions. It has a half-life of few minutes and it is rapidly excreted into urine as urinary trypsin inhibitor (UTI). UTI levels are usually low in healthy individuals but they can increase up to tenfold in both acute and chronic inflammatory diseases. This article describes a sensitive method for both direct UTI quantitation and structural characterization. UTI purification was performed by anion exchange micro-chromatography followed by SDS-PAGE. A calibration curve for protein quantitation was set up by using a purified UTI fraction. UTI identification and structural characterization was performed by Nano-LC-MS/MS analysis. The method was applied on urine samples from 9 patients with type 1 diabetes, 11 patients with type 2 diabetes, and 28 healthy controls, matched for age and sex with patients, evidencing higher UTI levels in both groups of patients with respect to controls (p UTI levels and age in each group tested. Owing to the elevated sensitivity and specificity, the described method allows UTI quantitation from very low quantities of specimen. Furthermore, as UTI concentration is normalized for creatinine level, the analysis could be also performed on randomly collected urine samples. Finally, MS/MS analysis prospects the possibility of characterizing PTM sites potentially able to affect UTI localization, function, and pathophysiological activity. Preliminary results suggest that UTI levels could represent a useful marker of chronic inflammatory condition in type 1 and 2 diabetes. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Association between quantitative measures obtained using fluorescence-based methods and activity status of occlusal caries lesions in primary molars.

    Science.gov (United States)

    Novaes, Tatiane Fernandes; Reyes, Alessandra; Matos, Ronilza; Antunes-Pontes, Laura Regina; Marques, Renata Pereira de Samuel; Braga, Mariana Minatel; Diniz, Michele Baffi; Mendes, Fausto Medeiros

    2017-05-01

    Fluorescence-based methods (FBM) can add objectiveness to diagnosis strategy for caries. Few studies, however, have focused on the evaluation of caries activity. To evaluate the association between quantitative measures obtained with FBM, clinical parameters acquired from the patients, caries detection, and assessment of activity status in occlusal surfaces of primary molars. Six hundred and six teeth from 113 children (4-14 years) were evaluated. The presence of a biofilm, caries experience, and the number of active lesions were recorded. The teeth were assessed using FBM: DIAGNOdent pen (Lfpen) and Quantitative light-induced fluorescence (QLF). As reference standard, all teeth were evaluated using the ICDAS (International Caries Detection and Assessment System) associated with clinical activity assessments. Multilevel regressions compared the FBM values and evaluated the association between the FBM measures and clinical variables related to the caries activity. The measures from the FBM were higher in cavitated lesions. Only, ∆F values distinguished active and inactive lesions. The LFpen measures were higher in active lesions, at the cavitated threshold (56.95 ± 29.60). Following regression analyses, only the presence of visible biofilm on occlusal surfaces (adjusted prevalence ratio = 1.43) and ∆R values of the teeth (adjusted prevalence ratio = 1.02) were associated with caries activity. Some quantitative measures from FBM parameters are associated with caries activity evaluation, which is similar to the clinical evaluation of the presence of visible biofilm. © 2016 BSPD, IAPD and John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  11. Quantitative Analysis of Micro-Structure in Meat Emulsions from Grating-Based Multimodal X-Ray Tomography

    DEFF Research Database (Denmark)

    Einarsdottir, Hildur; Nielsen, Mikkel Schou; Miklos, Rikke

    2013-01-01

    Using novel X-ray techniques, based on grating-interferometry, new imaging modalities can be obtained simultaneously with absorption computed tomography (CT). These modalities, called phase contrast and dark field imaging, measure the electron density and the diffusion length of the sample....... Enhanced contrast capabilities of this X-ray technique makes studies on materials with similar attenuation properties possible. In this paper the focus is set on processing grating-based X-ray tomograms of meat emulsions to quantitatively measure micro-structural changes due to heat treatment. The emulsion...... samples were imaged both in a raw and cooked state. Additionally, different fat types were used in the emulsions in order to compare micro-structural differences when either pork fat or sunflower oil was used. From the reconstructed tomograms the different ingredients in the emulsions were segmented using...

  12. Quantitative description of changes in the structure in austenitic steels after hot temperature deformation

    International Nuclear Information System (INIS)

    Kuc, D.; Rodak, K.; Niewielski, G.; Hetmanczyk, M.

    1998-01-01

    An investigation on the structural changes in austenitic hard deformable Cr-Mn and Cr-Ni steels during dynamic recrystallization has been presented in the paper. The influence of the factors (strain rate, deformation, temperature) on the geometric characteristic of grains has been taken into consideration. Investigation of the structure were performed using metallographic microscope and transmission electron microscope. The results of researched should widen the theoretical background in order to the model of phenomena, which accompany the dynamic recovery and dynamic recrystallization. (author)

  13. Electrochemistry of potentially bioreductive alkylating quinones. Part 3. Quantitative structure-electrochemistry relationships of aziridinylquinones

    NARCIS (Netherlands)

    Driebergen, R.J.; Moret, E.E.; Janssen, L.H.M.; Blauw, J.S.; Holthuis, J.J.M.; Postma kelder, S.J.; Verboom, Willem; Reinhoudt, David; van der Linden, W.E.

    1992-01-01

    The concept of bioreductive alkylation as a mechanism of action of aziridinylquinoid anticancer agents has been investigated by the use of electrochemical techniques. Properly substituted aziridinylquinones are activated by an electrochemical step (reduction of the quinone function), followed by

  14. An Activity Promoting the Practice of Quantitative Literacy for Pre– and In–Service Teachers of Mathematics and Science

    OpenAIRE

    Timothy L. Sorey; Teri Willard; Duane Sholz

    2010-01-01

    The purpose of this article is to describe a hands-on, laboratory activity that provided pre-service teachers in mathematics and science methods courses, and also some in-service mathematics teachers, with the opportunity to exercise quantitative literacy (QL) skills. The focus of the activity is electrical resistance, more particularly the resistance (in ohms) that is painted on small resistors by the use of color-coded bands, one of which is a band for % error. The activity consists of four...

  15. Preliminary Phytochemical Screening, Quantitative Analysis of Alkaloids, and Antioxidant Activity of Crude Plant Extracts from Ephedra intermedia Indigenous to Balochistan.

    Science.gov (United States)

    Gul, Rahman; Jan, Syed Umer; Faridullah, Syed; Sherani, Samiullah; Jahan, Nusrat

    2017-01-01

    The aim of this study was to evaluate the antioxidant activity, screening the phytogenic chemical compounds, and to assess the alkaloids present in the E. intermedia to prove its uses in Pakistani folk medicines for the treatment of asthma and bronchitis. Antioxidant activity was analyzed by using 2,2-diphenyl-1-picryl-hydrazyl-hydrate assay. Standard methods were used for the identification of cardiac glycosides, phenolic compounds, flavonoids, anthraquinones, and alkaloids. High performance liquid chromatography (HPLC) was used for quantitative purpose of ephedrine alkaloids in E. intermedia . The quantitative separation was confirmed on Shimadzu 10AVP column (Shampack) of internal diameter (id) 3.0 mm and 50 mm in length. The extract of the solute in flow rate of 1 ml/min at the wavelength 210 nm and methanolic extract showed the antioxidant activity and powerful oxygen free radicals scavenging activities and the IC50 for the E. intermedia plant was near to the reference standard ascorbic acid. The HPLC method was useful for the quantitative purpose of ephedrine (E) and pseudoephedrine (PE) used for 45 samples of one species collected from central habitat in three districts (Ziarat, Shairani, and Kalat) of Balochistan. Results showed that average alkaloid substance in E. intermedia was as follows: PE (0.209%, 0.238%, and 0.22%) and E (0.0538%, 0.0666%, and 0.0514%).

  16. Quantitative Analysis of Geometric Structures and Experimental Evaluation of Rooster Beak

    Directory of Open Access Journals (Sweden)

    Xinping Li

    2016-06-01

    Full Text Available Quantitative analysis of rooster beak maxillary bone is highly significant to reveal the mechanism of the easy discretization and low damage in kernel dispersal. A 3D scanner is used to collect point-cloud data of rooster beak as well as extract maxillary bone horizontal and longitudinal feature curves into Matlab for curve fitting and curvature analysis. Results show that curvature values of crosscutting curves increase from side to center. These values sharply increase when curves move from side close to the center. Curvature values of the longitudinal cutting feature curves of the rooster beak maxillary bone are evidently less than those of the crosscutting curves. Geometry characteristics of rooster beak facilitate the dispersal of corn ear. High-speed photography showed that, the beak can efficiently destroy the arrangement law between kernels, and the corn ear is dispersed. The discrete roller is based on the model of the rooster beak. The experiment of discrete roller showed that the discrete and damage rates of the dent corn are 77.34% and 0.19%, respectively. The discrete and damage rates of the flint corn are 31.19% and 0.29%, respectively, under discrete roller speed of 250 rev·min-1 and moisture content of corn ear of 14.5%.

  17. Quantitative assay for the colonization ability of heterogeneous bacteria on controlled nanopillar structures

    International Nuclear Information System (INIS)

    Jin, Lin; Guo, Wen; Zhang, Yali; Xue, Peihong; Gao, Hainan; Zhao, Ming; Zheng, Chen; Han, Dong

    2015-01-01

    The colonization ability of bacteria on biomaterial surfaces is influenced by the morphology of the bacteria and the nanotopography of the biomaterial. However, interactions between the bacterial morphology and nanotopography of biomaterials have not yet been completely elucidated. In this article, we quantitatively characterized the bacterial morphology to illuminate the integrated effects of polyethylene terephthalate (PET) nanopillar arrays on the colonization of bacteria cells with different shapes. Our results demonstrated that the interaction between interpillar spacing and the diameter of the bacterial cells impacted the number of bacterial cells that adhered to different PET substrates. The interpillar spacing of nanopillar arrays promotes bacterial adhesion in a definite range (<50 nm). However, further increasing the interpillar spacing inhibited the adhesion of bacteria to the nanopillar arrays. Moreover, the interpillar spacing also influenced the morphologies of adherent bacterial cells on the PET nanopillar arrays, which consequently facilitated bacterial adhesion to the nanopillar arrays. Our findings enhance the understanding of interactions between controlled nanotopography and bacterial colonization and provide an appropriate parameter for the design of antibacterial materials with nanotopography. (paper)

  18. Structural domains and conformational changes in nuclear chromatin: a quantitative thermodynamic approach by differential scanning calorimetry.

    Science.gov (United States)

    Balbi, C; Abelmoschi, M L; Gogioso, L; Parodi, S; Barboro, P; Cavazza, B; Patrone, E

    1989-04-18

    A good deal of information on the thermodynamic properties of chromatin was derived in the last few years from optical melting experiments. The structural domains of the polynucleosomal chain, the linker, and the core particle denature as independent units. The differential scanning calorimetry profile of isolated chromatin is made up of three endotherms, at approximately 74, 90, and 107 degrees C, having an almost Gaussian shape. Previous work on this matter, however, was mainly concerned with the dependence of the transition enthalpy on external parameters, such as the ionic strength, or with the melting of nuclei from different sources. In this paper we report the structural assignment of the transitions of rat liver nuclei, observed at 58, 66, 75, 92, and 107 degrees C. They are representative of the quiescent state of the cell. The strategy adopted in this work builds on the method developed for the investigation of complex biological macromolecules. The heat absorption profile of the nucleus was related to the denaturation of isolated nuclear components; electron microscopy and electrophoretic techniques were used for their morphological and molecular characterization. The digestion of chromatin by endogenous nuclease mimics perfectly the decondensation of the higher order structure and represented the source of several misinterpretations. This point was carefully examined in order to define unambiguously the thermal profile of native nuclei. The low-temperature transitions, centered around 58 and 66 degrees C, arise from the melting of scaffolding structures and of the proteins associated with heterogeneous nuclear RNA.(ABSTRACT TRUNCATED AT 250 WORDS)

  19. Quantitative analysis of structural inhomogeneity in nanomaterials using transmission electron microscopy

    Czech Academy of Sciences Publication Activity Database

    Klinger, Miloslav; Polívka, Leoš; Jäger, Aleš; Tyunina, Marina

    2016-01-01

    Roč. 49, Jun (2016), 762-770 ISSN 1600-5767 R&D Projects: GA ČR GBP108/12/G043; GA ČR GA15-15123S Institutional support: RVO:68378271 Keywords : transmission electron microscopy * structural inhomogeneity * lattice parameters * image processing Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.495, year: 2016

  20. A Quantitative Structure-Property Relationship (QSPR Study of Aliphatic Alcohols by the Method of Dividing the Molecular Structure into Substructure

    Directory of Open Access Journals (Sweden)

    Bin Cheng

    2011-04-01

    Full Text Available A quantitative structure–property relationship (QSPR analysis of aliphatic alcohols is presented. Four physicochemical properties were studied: boiling point (BP, n-octanol–water partition coefficient (lg POW, water solubility (lg W and the chromatographic retention indices (RI on different polar stationary phases. In order to investigate the quantitative structure–property relationship of aliphatic alcohols, the molecular structure ROH is divided into two parts, R and OH to generate structural parameter. It was proposed that the property is affected by three main factors for aliphatic alcohols, alkyl group R, substituted group OH, and interaction between R and OH. On the basis of the polarizability effect index (PEI, previously developed by Cao, the novel molecular polarizability effect index (MPEI combined with odd-even index (OEI, the sum eigenvalues of bond-connecting matrix (SX1CH previously developed in our team, were used to predict the property of aliphatic alcohols. The sets of molecular descriptors were derived directly from the structure of the compounds based on graph theory. QSPR models were generated using only calculated descriptors and multiple linear regression techniques. These QSPR models showed high values of multiple correlation coefficient (R > 0.99 and Fisher-ratio statistics. The leave-one-out cross-validation demonstrated the final models to be statistically significant and reliable.

  1. A quantitative analysis of secondary RNA structure using domination based parameters on trees

    Directory of Open Access Journals (Sweden)

    Zou Yue

    2006-03-01

    Full Text Available Abstract Background It has become increasingly apparent that a comprehensive database of RNA motifs is essential in order to achieve new goals in genomic and proteomic research. Secondary RNA structures have frequently been represented by various modeling methods as graph-theoretic trees. Using graph theory as a modeling tool allows the vast resources of graphical invariants to be utilized to numerically identify secondary RNA motifs. The domination number of a graph is a graphical invariant that is sensitive to even a slight change in the structure of a tree. The invariants selected in this study are variations of the domination number of a graph. These graphical invariants are partitioned into two classes, and we define two parameters based on each of these classes. These parameters are calculated for all small order trees and a statistical analysis of the resulting data is conducted to determine if the values of these parameters can be utilized to identify which trees of orders seven and eight are RNA-like in structure. Results The statistical analysis shows that the domination based parameters correctly distinguish between the trees that represent native structures and those that are not likely candidates to represent RNA. Some of the trees previously identified as candidate structures are found to be "very" RNA like, while others are not, thereby refining the space of structures likely to be found as representing secondary RNA structure. Conclusion Search algorithms are available that mine nucleotide sequence databases. However, the number of motifs identified can be quite large, making a further search for similar motif computationally difficult. Much of the work in the bioinformatics arena is toward the development of better algorithms to address the computational problem. This work, on the other hand, uses mathematical descriptors to more clearly characterize the RNA motifs and thereby reduce the corresponding search space. These

  2. Precursor Dependent Structural Properties and Antibacterial Activity ...

    Indian Academy of Sciences (India)

    71

    10. 11. 12. 13. 14. 15. 16. 17. 18. 19. 20. 21. 22. 23. 24. 25. 26. 27. 28. 29. 30 ... absorption spectroscopy, Scanning electron microscopy (SEM) and Zeta ... The antibacterial activity of the synthesized CuO were studied against human .... Sample d : Copper oxide synthesized with cupric sulphate as precursor ...... Chem.4 86.

  3. The Activity Structure of Lesson Segments.

    Science.gov (United States)

    Burns, Robert B.; Anderson, Lorin W.

    1987-01-01

    Approaches classroom instruction and teacher effectiveness by conceptualizing the physical milieu shaping teacher-student interactions. Lessons are viewed as a series of segments with three components (purpose, activity format, and assignment) that help characterize the instructional environment. Scripts are suggested to help regulate activity…

  4. The Role of Hemispheral Asymmetry and Regional Activity of Quantitative EEG in Children with Stuttering

    Science.gov (United States)

    Ozge, Aynur; Toros, Fevziye; Comelekoglu, Ulku

    2004-01-01

    We investigated the role of delayed cerebral maturation, hemisphere asymmetry and regional differences in children with stuttering and healthy controls during resting state and hyperventilation, using conventional EEG techniques and quantitative EEG (QEEG) analysis. This cross-sectional case control study included 26 children with stuttering and…

  5. Levels of plasminogen activator inhibitor type 1 and urokinase plasminogen activator receptor in non-small cell lung cancer as measured by quantitative ELISA and semiquantitative immunohistochemistry

    DEFF Research Database (Denmark)

    Pappot, Helle; Skov, Birgit Guldhammer; Pyke, Charles

    1997-01-01

    The components of the plasminogen activation system have been reported to have prognostic impact in several cancer types, e.g. breast-, colon-, gastric- and lung cancer. Most of these studies have used quantification by enzyme-linked immunosorbent assay (ELISA) on tumour tissue extracts. However......, results in non-small cell lung cancer (NSCLC) studies obtained by quantitative ELISA and semiquantitative immunohistochemistry differ. If the prognostic value of the components of the plasminogen activation system is to be exploited clinically in the future, it is important to choose an easy and valid...... methodology. In the present study we investigated levels of plasminogen activator inhibitor type 1 (PAI-I) and urokinase plasminogen activator receptor (uPAR), as quantitated by ELISA in tumour extracts from 64 NSCLC patients (38 squamous cell carcinomas, 26 adenocarcinomas), and compared them to staining...

  6. Studies on functional and structural role of urokinase receptor and other components of the plasminogen activation system in malignancy

    DEFF Research Database (Denmark)

    Weidle, U H; Wöllisch, E; Rønne, E

    1994-01-01

    ) in the intratumoral extracellular matrix and plasminogen activator inhibitor type II (PAI-2) in tumour cells and stromal cells. In order to investigate the role of u-PAR as a prognostic marker, we have developed an assay for quantitation of the receptor. As a first step towards structural investigations, we have...

  7. Structured model of bacterial growth and tests with activated sludge in a one-stage and two-stage chemostat

    NARCIS (Netherlands)

    Harder, A.

    1979-01-01

    A kinetic model for a growing culture of micro-organisms was developed that correlated the biochemical structure of cells with quantitative physiological behaviour. The three-compartment model was adequate for simulation of continuous, batch and transient experiments with activated sludge fed on

  8. Quantitative Analysis of Karst Conduit Structure Parameters and Hydraulic Parameters Based on Tracer Test

    Science.gov (United States)

    Qiang, Z.; Zhiqiang, Z.; Xu, M.; Jinyu, S.; Jihong, Q.

    2017-12-01

    The Old Town of Lijiang is famous as the world cultural heritage since 1997, while characterized by its ancient buildings and natural scenery, water is the soul of the town. Around Heilongtan Springs, there are a large quantity of springs at the Old Town of Lijiang , which is an important part of the World Cultural Heritage. Heilongtan Springs is 2420m above the sea level, the annual variation of the flow rate varies greatly (0 8042 x 104 m3 / year). Recharge area Jiuzihai depressions is 6km long, 3km wide and 2800m above sea level, as main karst water recharge area karst funnel and the sink hole are developing on this planation surface, in the research area medium to thick layers of limestone made up Beiya formation (T2b) of Triassic system distributed widely, karst is strongly developed and the fissure caves water occurrence. In order to exploring the application of tracer test in karst hydrogeology, a tracer test was conducted from Jiuzihai depressions to Ganze Spring. Based on the hydrogeological conditions in the study area, tracer test was used for analysis of groundwater connectivity and flow field characteristics, quantitative analysis of Tracer Breakthrough Curves (BTC) with code Qtracer2. The results demonstated that there are hydraulic connection between Jiuzihai depressions with Ganze Spring, and there are other karst conduits in this area. The longitudinal dispersivity coefficient is 0.24 m2/s, longitudinal dispersivity is 12.06m, flow-channel volume is 3.08×104 m3, flow-channel surface area is 3.27×107m2, mean diameter is 1.42m, Reynolds number is 25187, Froude number is 0.0061, respectively. The groundwater in this area is in a slow turbulent state. The results are of great significance to understand the law of groundwater migration, establish groundwater quality prediction model and exploit karst water resources effectively.

  9. Quantitative Structure–Property Relationships for Aryldiazonia

    Directory of Open Access Journals (Sweden)

    Oxana I. Zhelezko

    2002-07-01

    Full Text Available Abstract: By the fact of finding 43 relationships, we have shown that the reduction potentials, dimerization potentials and potentials in half-equivalent point on titration of aryldiazonium cations XC6H4N+≡N (chemical reduction with K4[Fe(CN6] and TiCl3 in water, (C2H53N, (í-C4H94N+−OH, CH3OK and C10H8•−Na+ in acetone; polarographic reduction in nitromethane, sulfolane, and N,N-dimethylformamide are related linearly to the quantum chemically evaluated electron affinities (A and to the stabilization energies of radicals formed on diazonium cations reduction. Sixty six linear correlations of frequencies (ν characterizing a collection of bonds stretching vibrations of the C-N+≡N fragment in the XC6H4N+≡NY− salts with different anions in vaseline oil, N,N-dimethylformamide, acetone, ethylacetate, methanol, water, with the bonds orders of N≡N and C-N, with the charges on carbon atoms in para positions of the C6H5X molecules aromatic rings, with the mesomeric dipole moments (μm of X substituents have been found. Twelve quantitative relationships combining the μm and ν quantities with the A values have been established. The interrelations obtained have an explicitly expressed physical meaning, are featured by rather high correlation coefficients and have a predictive power in respect to redox properties, electron affinities, vibrational frequencies of aryldiazonia, as well as to mesomeric dipole moments of atomic groups in organic molecules.

  10. Quantitative analysis of composition, structure and features of hemoglobin under the influence of radiation in vivo

    International Nuclear Information System (INIS)

    Kurbanov, F.F.; Mamedov, T.G.; Abdullaev, Kh.D.; Akhmedov, N.A.; Manojlov, S.K.

    1995-01-01

    The literature data on the changes in composition, structure and properties of hemoglobin under the influence of ionizing radiation in vivo are reviewed. The algorithm of calculation of damaged hemoglobin molecule percentage is proposed. Four main realizations of radiation-chemical damage are considered. By the algorithm the estimation of the damaged molecules percentage resulted from the exposure to 10 Gy is given. Hemoglobin radiation damage is considered as one of the most important mechanisms triggering radiation sickness. 11 refs

  11. Quantitative evaluation method of the bubble structure of sponge cake by using morphology image processing

    Science.gov (United States)

    Tatebe, Hironobu; Kato, Kunihito; Yamamoto, Kazuhiko; Katsuta, Yukio; Nonaka, Masahiko

    2005-12-01

    Now a day, many evaluation methods for the food industry by using image processing are proposed. These methods are becoming new evaluation method besides the sensory test and the solid-state measurement that are using for the quality evaluation. An advantage of the image processing is to be able to evaluate objectively. The goal of our research is structure evaluation of sponge cake by using image processing. In this paper, we propose a feature extraction method of the bobble structure in the sponge cake. Analysis of the bubble structure is one of the important properties to understand characteristics of the cake from the image. In order to take the cake image, first we cut cakes and measured that's surface by using the CIS scanner. Because the depth of field of this type scanner is very shallow, the bubble region of the surface has low gray scale values, and it has a feature that is blur. We extracted bubble regions from the surface images based on these features. First, input image is binarized, and the feature of bubble is extracted by the morphology analysis. In order to evaluate the result of feature extraction, we compared correlation with "Size of the bubble" of the sensory test result. From a result, the bubble extraction by using morphology analysis gives good correlation. It is shown that our method is as well as the subjectivity evaluation.

  12. Study of the relationship between chemical structure and antimicrobial activity in a series of hydrazine-based coordination compounds.

    Science.gov (United States)

    Dobrova, B N; Dimoglo, A S; Chumakov, Y M

    2000-08-01

    The dependence of antimicrobial activity on the structure of compounds is studied in a series of compounds based on hydrazine coordinated with ions of Cu(II), Ni(II) and Pd(II). The study has been carried out by means of the original electron-topological method developed earlier. A molecular fragment has been found that is only characteristic of biologically active compounds. Its spatial and electron parameters have been used for the quantitative assessment of the activity in view. The results obtained can be used for the antimicrobial activity prediction in a series of compounds with similar structures.

  13. Arbitrage Activities between Offshore and Domestic Yen Money Markets since the End of the Quantitative Easing Policy

    OpenAIRE

    Teppei Nagano; Eiko Ooka; Naohiko Baba

    2007-01-01

    Transactions in the yen money markets have become active since the end of the quantitative easing policy (QEP) in March 2006. In particular, transactions by foreign financial institutions have been increasing in the offshore markets including the FX swap and euroyen deposit markets, as well as the domestic money markets. This Review surveys the spreads and hence the arbitrage relationship between those offshore markets and the domestic money markets. In the short-term money markets, the sprea...

  14. Biological activity of antitumoural MGBG: the structural variable.

    Science.gov (United States)

    Marques, M P M; Gil, F P S C; Calheiros, R; Battaglia, V; Brunati, A M; Agostinelli, E; Toninello, A

    2008-05-01

    The present study aims at determining the structure-activity relationships (SAR's) ruling the biological function of MGBG (methylglyoxal bis(guanylhydrazone)), a competitive inhibitor of S-adenosyl-L-methionine decarboxylase displaying anticancer activity, involved in the biosynthesis of the naturally occurring polyamines spermidine and spermine. In order to properly understand its biochemical activity, MGBG's structural preferences at physiological conditions were ascertained, by quantum mechanical (DFT) calculations.

  15. Population activity structure of excitatory and inhibitory neurons.

    Directory of Open Access Journals (Sweden)

    Sean R Bittner

    Full Text Available Many studies use population analysis approaches, such as dimensionality reduction, to characterize the activity of large groups of neurons. To date, these methods have treated each neuron equally, without taking into account whether neurons are excitatory or inhibitory. We studied population activity structure as a function of neuron type by applying factor analysis to spontaneous activity from spiking networks with balanced excitation and inhibition. Throughout the study, we characterized population activity structure by measuring its dimensionality and the percentage of overall activity variance that is shared among neurons. First, by sampling only excitatory or only inhibitory neurons, we found that the activity structures of these two populations in balanced networks are measurably different. We also found that the population activity structure is dependent on the ratio of excitatory to inhibitory neurons sampled. Finally we classified neurons from extracellular recordings in the primary visual cortex of anesthetized macaques as putative excitatory or inhibitory using waveform classification, and found similarities with the neuron type-specific population activity structure of a balanced network with excitatory clustering. These results imply that knowledge of neuron type is important, and allows for stronger statistical tests, when interpreting population activity structure.

  16. Population activity structure of excitatory and inhibitory neurons.

    Science.gov (United States)

    Bittner, Sean R; Williamson, Ryan C; Snyder, Adam C; Litwin-Kumar, Ashok; Doiron, Brent; Chase, Steven M; Smith, Matthew A; Yu, Byron M

    2017-01-01

    Many studies use population analysis approaches, such as dimensionality reduction, to characterize the activity of large groups of neurons. To date, these methods have treated each neuron equally, without taking into account whether neurons are excitatory or inhibitory. We studied population activity structure as a function of neuron type by applying factor analysis to spontaneous activity from spiking networks with balanced excitation and inhibition. Throughout the study, we characterized population activity structure by measuring its dimensionality and the percentage of overall activity variance that is shared among neurons. First, by sampling only excitatory or only inhibitory neurons, we found that the activity structures of these two populations in balanced networks are measurably different. We also found that the population activity structure is dependent on the ratio of excitatory to inhibitory neurons sampled. Finally we classified neurons from extracellular recordings in the primary visual cortex of anesthetized macaques as putative excitatory or inhibitory using waveform classification, and found similarities with the neuron type-specific population activity structure of a balanced network with excitatory clustering. These results imply that knowledge of neuron type is important, and allows for stronger statistical tests, when interpreting population activity structure.

  17. Population activity structure of excitatory and inhibitory neurons

    Science.gov (United States)

    Doiron, Brent

    2017-01-01

    Many studies use population analysis approaches, such as dimensionality reduction, to characterize the activity of large groups of neurons. To date, these methods have treated each neuron equally, without taking into account whether neurons are excitatory or inhibitory. We studied population activity structure as a function of neuron type by applying factor analysis to spontaneous activity from spiking networks with balanced excitation and inhibition. Throughout the study, we characterized population activity structure by measuring its dimensionality and the percentage of overall activity variance that is shared among neurons. First, by sampling only excitatory or only inhibitory neurons, we found that the activity structures of these two populations in balanced networks are measurably different. We also found that the population activity structure is dependent on the ratio of excitatory to inhibitory neurons sampled. Finally we classified neurons from extracellular recordings in the primary visual cortex of anesthetized macaques as putative excitatory or inhibitory using waveform classification, and found similarities with the neuron type-specific population activity structure of a balanced network with excitatory clustering. These results imply that knowledge of neuron type is important, and allows for stronger statistical tests, when interpreting population activity structure. PMID:28817581

  18. Quantitative detection of glucose level based on radiofrequency patch biosensor combined with volume-fixed structures.

    Science.gov (United States)

    Qiang, Tian; Wang, Cong; Kim, Nam-Young

    2017-12-15

    A concept for characterizing a radiofrequency (RF) patch biosensor combined with volume-fixed structures is presented for timely monitoring of an individual's glucose levels based on frequency variation. Two types of patch biosensors-separately integrated with a backside slot (0.53μL) and a front-side tank (0.70μL) structure-were developed to achieve precise and efficient detection while excluding the effects of interference due to the liquidity, shape, and thickness of the tested glucose sample. A glucose test analyte at different concentrations (50-600mg/dL) was dropped into the volume-fixed structures. It fully interacted with the RF patch electromagnetic field, effectively and sensitively changing the resonance frequency and magnitude of the reflection coefficient. Measurement results based on the resonance frequency showed high sensitivity up to 1.13MHz and 1.97MHz per mg/dL, and low detection limits of 26.54mg/dL and 15.22mg/dL, for the two types of patch biosensors, respectively, as well as a short response time of less than 1s. Excellent reusability of the proposed biosensors was verified through three sets of measurements for each individual glucose sample. Regression analysis revealed a good linear correlation between glucose concentrations and the resonance frequency shift. Moreover, to facilitate a multi-parameter-sensitive detection of glucose, the magnitude of the reflection coefficient was also tested, and it showed a good linear correlation with the glucose concentration. Thus, the proposed approach can be adopted for distinguishing glucose solution levels, and it is a potential candidate for early-stage detection of glucose levels in diabetes patients. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. Quantitative activation patterns of cerebral blood flow during mental stimulation after intravenous injection of sup(195m)Au

    International Nuclear Information System (INIS)

    Lindner, P.; Nickel, O.

    1983-01-01

    A previously reported theory for quantitative cerebral blood flow measurement for nondiffusible radiotracers has been applied to patients after stroke and to volunteers undergoing a mental stimulation exercise. Quantitative measurements of cerebral blood flow pattern in p-a and lateral projections of the brain are obtained using the short lived (30s) isotope sup(195m)Au from the recently developed generator. The energy spectrum of the eluate from the generator shows two strong photon peaks, one at an energy level of 68 KeV and a second at 262 KeV. The low-energy peak is suitable for perfusion studies of the cerebral hemispheres in lateral projection, being without ''look through'' effect. The high-energy level is good for studies in p-a-projection. Studies last less than 1 min and can be repeated after 3 min. Parametric images for quantitative regional cerebral blood flow can be generated, in which the avascular region following stroke can be detected. Quantitative activation patterns of cerebral blood flow during mental stimulation can be generated. The results show that it is possible to measure cerebral blood-flow patterns not only with freely diffusible indicators like Xenon but also with nondiffusible indicators. (orig.)

  20. The response to selection in Glycoside Hydrolase Family 13 structures: A comparative quantitative genetics approach.

    Directory of Open Access Journals (Sweden)

    Jose Sergio Hleap

    Full Text Available The Glycoside Hydrolase Family 13 (GH13 is both evolutionarily diverse and relevant to many industrial applications. Its members hydrolyze starch into smaller carbohydrates and members of the family have been bioengineered to improve catalytic function under industrial environments. We introduce a framework to analyze the response to selection of GH13 protein structures given some phylogenetic and simulated dynamic information. We find that the TIM-barrel (a conserved protein fold consisting of eight α-helices and eight parallel β-strands that alternate along the peptide backbone, common to all amylases is not selectable since it is under purifying selection. We also show a method to rank important residues with higher inferred response to selection. These residues can be altered to effect change in properties. In this work, we define fitness as inferred thermodynamic stability. We show that under the developed framework, residues 112Y, 122K, 124D, 125W, and 126P are good candidates to increase the stability of the truncated α-amylase protein from Geobacillus thermoleovorans (PDB code: 4E2O; α-1,4-glucan-4-glucanohydrolase; EC 3.2.1.1. Overall, this paper demonstrates the feasibility of a framework for the analysis of protein structures for any other fitness landscape.

  1. The down-stream effects of mannan-induced lectin complement pathway activation depend quantitatively on alternative pathway amplification

    DEFF Research Database (Denmark)

    Harboe, Morten; Garred, Peter; Karlstrøm, Ellen

    2009-01-01

    Complement activation plays an important role in human pathophysiology. The effect of classical pathway activation is largely dependent on alternative pathway (AP) amplification, whereas the role of AP for the down-stream effect of mannan-induced lectin pathway (LP) activation is poorly understood...... that AP amplification is quantitatively responsible for the final effect of initial specific LP activation. TCC generation on the solid phase was distinctly but less inhibited by anti-fD. C2 bypass of the LP pathway could be demonstrated, and AP amplification was also essential during C2 bypass in LP...... as shown by complete inhibition of TCC generation in C2-deficient serum by anti-fD and anti-properdin antibodies. In conclusion, the down-stream effect of LP activation depends strongly on AP amplification in normal human serum and in the C2 bypass pathway....

  2. Quantitative methodology to extract regional magnetotelluric impedances and determine the dimension of the conductivity structure

    Energy Technology Data Exchange (ETDEWEB)

    Groom, R [PetRos EiKon Incorporated, Ontario (Canada); Kurtz, R; Jones, A; Boerner, D [Geological Survey of Canada, Ontario (Canada)

    1996-05-01

    This paper describes a systematic method for determining the appropriate dimensionality of magnetotelluric (MT) data from a site, and illustrates the application of this method to analyze both synthetic data and real data. Additionally, it describes the extraction of regional impedance responses from multiple sites. This method was examined extensively with synthetic data, and proven to be successful. It was demonstrated for two neighboring sites that the analysis methodology can be extremely useful in unraveling the bulk regional response when hidden by strong three-dimensional effects. Although there may still be some uncertainties remaining in the true levels for the regional responses for stations LIT000 and LITW02, the analysis has provided models which not only fit the data but are consistent for neighboring sites. It was suggested from these data that the stations are seeing significantly different structures. 12 refs.

  3. QUANTITATIVE ANALYSIS OF RELATIONSHIP STRUCTURE AND ANIONIC SURFACTANT MICELLE CONCENTRATION CRITIC WITH SEMIEMPIRIS AM1

    Directory of Open Access Journals (Sweden)

    Eva Vaulina Yulistia Delsy

    2017-05-01

    Full Text Available This research determines the mathematical equation which calculate the Concentration Micelle Critic theoretical anionic surfactant. The research was conducted the depiction of each surfactant anionic three-dimensional compound models, followed by optimizing the model structure anionic surfactant by using AM1 calculation method. Furthermore the calculation of descriptors (QSPR method, then it was analyzed statistically using Multiple Linear Regression (MLR. The results of statistical calculations showed that to calculate the theoretical CMC anionic surfactant can use the QSPR equation: log CMC = 4.157+0.118qC1+7.698qC2+0.425α–0.010µ-0.129RD–0.138 log P+0.021BM–0.034Avdw, n = 100 ; r = 0.927 ; r2 = 0.860 ; SE = 0.352 ; F= 30.888 ; PRESS = 23.506

  4. Structure and content of radiology reports, a quantitative and qualitative study in eight medical centers

    International Nuclear Information System (INIS)

    Bosmans, Jan M.L.; Weyler, Joost J.; Parizel, Paul M.

    2009-01-01

    Rationale and objectives: In order to determine how the quality of the radiology report can be improved, the variation in content, form and length of the report needs to be examined. The purpose of the present study was to investigate and compare the length and structure of radiology reports (reports of abdominal CT examinations) in eight hospitals in the Netherlands and Flanders, the Dutch speaking part of Belgium. Materials and methods: Eight hundred reports - 100 from each collaborating center - were collected. After exclusion of the reports that did not fulfill the criteria for a standard CT examination of the abdomen, 525 were retained for further study. The structure of each report was analyzed and the constituting parts (technical information, description of the findings, conclusion, advice, remark, note) were determined. The character and word count of the report and its constituting parts were measured and the results were grouped according to the country (Netherlands vs. Belgium/Flanders), the qualification of the radiologist (staff members vs. residents.) and the nature of the hospital (university medical centers vs. community hospitals). Results: Statistically significant differences were found between the Netherlands and Flanders, and between staff members and residents. The authors also found a wide variety in the lay-out and the overall content of the radiology report. Conclusion: While most of the differences we found are probably rooted in local tradition, a standard model for the radiology report in centers sharing the same language may be a means to avoid interpretation mistakes by referring physicians, and to promote better care.

  5. Transmutation and activation of fusion reactor wall and structural materials

    International Nuclear Information System (INIS)

    Jarvis, O.N.

    1979-01-01

    This report details the extent of the nuclear data needed for inclusion in a data library to be used for general assessments of fusion reactor structure activation and transmutation, describes the sources of data available, reviews the literature and explores the reliability of current calculations by providing an independent assessment of the activity inventory to be expected from five structural materials in a simple blanket design for comparison with the results of other workers. An indication of the nuclear reactions which make important contributions to the activity, transmutation and gas production rates for these structural materials is also presented. (author)

  6. Structuring front-end innovation activities throughout strategic product planning

    Directory of Open Access Journals (Sweden)

    Thaisa Rodrigues

    Full Text Available Abstract Strategic product planning (SPP for new product development (NPD in the front-end of innovation (FEI is a great challenge for managers and practitioners. This article analyzes the structuring process of FEI activities during SPP. A research was carried out with 78 industries from both food and furniture in Brazil. Our study revealed that FEI activities are structured in an intricate network with a high level of complexity and interdependence. The large amount of activities and the complexity in structuring them denote that companies are concerned to reduce uncertainties and risks intensifying the planning phase.

  7. Quantitative Analysis of the Morphology of {101} and {001} Faceted Anatase TiO 2 Nanocrystals and Its Implication on Photocatalytic Activity

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Jue [Chemical; Olds, Daniel [Chemical; Peng, Rui [Center; Yu, Lei [Department; Foo, Guo Shiou [Center; Qian, Shuo [Biology and; Keum, Jong [Center; Guiton, Beth S. [Department; Wu, Zili [Center; Page, Katharine [Chemical

    2017-06-29

    The atomistic structure and morphology (shape and size) of nanomaterials have strong influences on their physical and chemical properties. However, many characterization techniques focus exclusively on one length-scale regime or another when developing quantitative morphology/structural models. In this article, we demonstrate that powder X-ray diffraction and neutron pair distribution function (PDF) can be used to obtain accurate average morphology and atomistic structure of {001} and {101} faceted anatase TiO2 nanocrystals based on differential evolution refinements using Debye scattering equation calculations. It is also demonstrated that the morphology polydispersity of TiO2 nanocrystals can be effectively obtained from the diffraction data via a numerical refinement routine. The morphology refinement results are in good agreement with those from transmission electron microscopy and the modeling of small angle neutron scattering data. This method is successfully used to quantify the facet-specified photocatalytic hydrogen evolution activity of anatase TiO2 nanocrystals with different {001} to {101} ratios. It is found that the sample with an intermediate amount of both {001} and {101} facets shows the best photocatalytic hydrogen evolution reaction (HER) activity. It is expected that the simultaneous structure and morphology refinement technique can be generally used to study the relationship between morphology and functionality of nanomaterials.

  8. The Assessment of Structural Changes in MS Plaques and Normal Appearing White Matter Using Quantitative Magnetization Transfer Imaging (MTI

    Directory of Open Access Journals (Sweden)

    Masoomeh Fooladi

    2007-12-01

    breakdown in the macromolecular structure of MS lesions. There was also a significant difference in MTR histogram parameters between the patients and control groups, accompanied by a total shift of NAWM-MTR histogram to the left. Discussion and Conclusion: Based on theobtained result itcan be stated that MS has a diffused nature and the white matter abnormalities occurring outside T2-visible lesions affect the whole brain tissue. Quantitative magnetization transfer imaging can be used as a reliable method to assess both the overall disease burden and the intrinsic nature of the individual lesions in MS patients

  9. Quantitative detection and biological propagation of scrapie seeding activity in vitro facilitate use of prions as model pathogens for disinfection.

    Directory of Open Access Journals (Sweden)

    Sandra Pritzkow

    Full Text Available Prions are pathogens with an unusually high tolerance to inactivation and constitute a complex challenge to the re-processing of surgical instruments. On the other hand, however, they provide an informative paradigm which has been exploited successfully for the development of novel broad-range disinfectants simultaneously active also against bacteria, viruses and fungi. Here we report on the development of a methodological platform that further facilitates the use of scrapie prions as model pathogens for disinfection. We used specifically adapted serial protein misfolding cyclic amplification (PMCA for the quantitative detection, on steel wires providing model carriers for decontamination, of 263K scrapie seeding activity converting normal protease-sensitive into abnormal protease-resistant prion protein. Reference steel wires carrying defined amounts of scrapie infectivity were used for assay calibration, while scrapie-contaminated test steel wires were subjected to fifteen different procedures for disinfection that yielded scrapie titre reductions of ≤10(1- to ≥10(5.5-fold. As confirmed by titration in hamsters the residual scrapie infectivity on test wires could be reliably deduced for all examined disinfection procedures, from our quantitative seeding activity assay. Furthermore, we found that scrapie seeding activity present in 263K hamster brain homogenate or multiplied by PMCA of scrapie-contaminated steel wires both triggered accumulation of protease-resistant prion protein and was further propagated in a novel cell assay for 263K scrapie prions, i.e., cerebral glial cell cultures from hamsters. The findings from our PMCA- and glial cell culture assays revealed scrapie seeding activity as a biochemically and biologically replicative principle in vitro, with the former being quantitatively linked to prion infectivity detected on steel wires in vivo. When combined, our in vitro assays provide an alternative to titrations of biological

  10. Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations

    Science.gov (United States)

    Wang, Youwei; Zhang, Wenqing; Chen, Lidong; Shi, Siqi; Liu, Jianjun

    2017-12-01

    Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure-property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure-property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure-property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials.

  11. Structural and metabolic transitions of C4 leaf development and differentiation defined by microscopy and quantitative proteomics in maize.

    Science.gov (United States)

    Majeran, Wojciech; Friso, Giulia; Ponnala, Lalit; Connolly, Brian; Huang, Mingshu; Reidel, Edwin; Zhang, Cankui; Asakura, Yukari; Bhuiyan, Nazmul H; Sun, Qi; Turgeon, Robert; van Wijk, Klaas J

    2010-11-01

    C(4) grasses, such as maize (Zea mays), have high photosynthetic efficiency through combined biochemical and structural adaptations. C(4) photosynthesis is established along the developmental axis of the leaf blade, leading from an undifferentiated leaf base just above the ligule into highly specialized mesophyll cells (MCs) and bundle sheath cells (BSCs) at the tip. To resolve the kinetics of maize leaf development and C(4) differentiation and to obtain a systems-level understanding of maize leaf formation, the accumulation profiles of proteomes of the leaf and the isolated BSCs with their vascular bundle along the developmental gradient were determined using large-scale mass spectrometry. This was complemented by extensive qualitative and quantitative microscopy analysis of structural features (e.g., Kranz anatomy, plasmodesmata, cell wall, and organelles). More than 4300 proteins were identified and functionally annotated. Developmental protein accumulation profiles and hierarchical cluster analysis then determined the kinetics of organelle biogenesis, formation of cellular structures, metabolism, and coexpression patterns. Two main expression clusters were observed, each divided in subclusters, suggesting that a limited number of developmental regulatory networks organize concerted protein accumulation along the leaf gradient. The coexpression with BSC and MC markers provided strong candidates for further analysis of C(4) specialization, in particular transporters and biogenesis factors. Based on the integrated information, we describe five developmental transitions that provide a conceptual and practical template for further analysis. An online protein expression viewer is provided through the Plant Proteome Database.

  12. Structural Analysis of PTM Hotspots (SAPH-ire)--A Quantitative Informatics Method Enabling the Discovery of Novel Regulatory Elements in Protein Families.

    Science.gov (United States)

    Dewhurst, Henry M; Choudhury, Shilpa; Torres, Matthew P

    2015-08-01

    Predicting the biological function potential of post-translational modifications (PTMs) is becoming increasingly important in light of the exponential increase in available PTM data from high-throughput proteomics. We developed structural analysis of PTM hotspots (SAPH-ire)--a quantitative PTM ranking method that integrates experimental PTM observations, sequence conservation, protein structure, and interaction data to allow rank order comparisons within or between protein families. Here, we applied SAPH-ire to the study of PTMs in diverse G protein families, a conserved and ubiquitous class of proteins essential for maintenance of intracellular structure (tubulins) and signal transduction (large and small Ras-like G proteins). A total of 1728 experimentally verified PTMs from eight unique G protein families were clustered into 451 unique hotspots, 51 of which have a known and cited biological function or response. Using customized software, the hotspots were analyzed in the context of 598 unique protein structures. By comparing distributions of hotspots with known versus unknown function, we show that SAPH-ire analysis is predictive for PTM biological function. Notably, SAPH-ire revealed high-ranking hotspots for which a functional impact has not yet been determined, including phosphorylation hotspots in the N-terminal tails of G protein gamma subunits--conserved protein structures never before reported as regulators of G protein coupled receptor signaling. To validate this prediction we used the yeast model system for G protein coupled receptor signaling, revealing that gamma subunit-N-terminal tail phosphorylation is activated in response to G protein coupled receptor stimulation and regulates protein stability in vivo. These results demonstrate the utility of integrating protein structural and sequence features into PTM prioritization schemes that can improve the analysis and functional power of modification-specific proteomics data. © 2015 by The American

  13. Structural Analysis of PTM Hotspots (SAPH-ire) – A Quantitative Informatics Method Enabling the Discovery of Novel Regulatory Elements in Protein Families*

    Science.gov (United States)

    Dewhurst, Henry M.; Choudhury, Shilpa; Torres, Matthew P.

    2015-01-01

    Predicting the biological function potential of post-translational modifications (PTMs) is becoming increasingly important in light of the exponential increase in available PTM data from high-throughput proteomics. We developed structural analysis of PTM hotspots (SAPH-ire)—a quantitative PTM ranking method that integrates experimental PTM observations, sequence conservation, protein structure, and interaction data to allow rank order comparisons within or between protein families. Here, we applied SAPH-ire to the study of PTMs in diverse G protein families, a conserved and ubiquitous class of proteins essential for maintenance of intracellular structure (tubulins) and signal transduction (large and small Ras-like G proteins). A total of 1728 experimentally verified PTMs from eight unique G protein families were clustered into 451 unique hotspots, 51 of which have a known and cited biological function or response. Using customized software, the hotspots were analyzed in the context of 598 unique protein structures. By comparing distributions of hotspots with known versus unknown function, we show that SAPH-ire analysis is predictive for PTM biological function. Notably, SAPH-ire revealed high-ranking hotspots for which a functional impact has not yet been determined, including phosphorylation hotspots in the N-terminal tails of G protein gamma subunits—conserved protein structures never before reported as regulators of G protein coupled receptor signaling. To validate this prediction we used the yeast model system for G protein coupled receptor signaling, revealing that gamma subunit–N-terminal tail phosphorylation is activated in response to G protein coupled receptor stimulation and regulates protein stability in vivo. These results demonstrate the utility of integrating protein structural and sequence features into PTM prioritization schemes that can improve the analysis and functional power of modification-specific proteomics data. PMID:26070665

  14. Quantitative Live Imaging of Human Embryonic Stem Cell Derived Neural Rosettes Reveals Structure-Function Dynamics Coupled to Cortical Development.

    Science.gov (United States)

    Ziv, Omer; Zaritsky, Assaf; Yaffe, Yakey; Mutukula, Naresh; Edri, Reuven; Elkabetz, Yechiel

    2015-10-01

    Neural stem cells (NSCs) are progenitor cells for brain development, where cellular spatial composition (cytoarchitecture) and dynamics are hypothesized to be linked to critical NSC capabilities. However, understanding cytoarchitectural dynamics of this process has been limited by the difficulty to quantitatively image brain development in vivo. Here, we study NSC dynamics within Neural Rosettes--highly organized multicellular structures derived from human pluripotent stem cells. Neural rosettes contain NSCs with strong epithelial polarity and are expected to perform apical-basal interkinetic nuclear migration (INM)--a hallmark of cortical radial glial cell development. We developed a quantitative live imaging framework to characterize INM dynamics within rosettes. We first show that the tendency of cells to follow the INM orientation--a phenomenon we referred to as radial organization, is associated with rosette size, presumably via mechanical constraints of the confining structure. Second, early forming rosettes, which are abundant with founder NSCs and correspond to the early proliferative developing cortex, show fast motions and enhanced radial organization. In contrast, later derived rosettes, which are characterized by reduced NSC capacity and elevated numbers of differentiated neurons, and thus correspond to neurogenesis mode in the developing cortex, exhibit slower motions and decreased radial organization. Third, later derived rosettes are characterized by temporal instability in INM measures, in agreement with progressive loss in rosette integrity at later developmental stages. Finally, molecular perturbations of INM by inhibition of actin or non-muscle myosin-II (NMII) reduced INM measures. Our framework enables quantification of cytoarchitecture NSC dynamics and may have implications in functional molecular studies, drug screening, and iPS cell-based platforms for disease modeling.

  15. Quantitative Live Imaging of Human Embryonic Stem Cell Derived Neural Rosettes Reveals Structure-Function Dynamics Coupled to Cortical Development.

    Directory of Open Access Journals (Sweden)

    Omer Ziv

    2015-10-01

    Full Text Available Neural stem cells (NSCs are progenitor cells for brain development, where cellular spatial composition (cytoarchitecture and dynamics are hypothesized to be linked to critical NSC capabilities. However, understanding cytoarchitectural dynamics of this process has been limited by the difficulty to quantitatively image brain development in vivo. Here, we study NSC dynamics within Neural Rosettes--highly organized multicellular structures derived from human pluripotent stem cells. Neural rosettes contain NSCs with strong epithelial polarity and are expected to perform apical-basal interkinetic nuclear migration (INM--a hallmark of cortical radial glial cell development. We developed a quantitative live imaging framework to characterize INM dynamics within rosettes. We first show that the tendency of cells to follow the INM orientation--a phenomenon we referred to as radial organization, is associated with rosette size, presumably via mechanical constraints of the confining structure. Second, early forming rosettes, which are abundant with founder NSCs and correspond to the early proliferative developing cortex, show fast motions and enhanced radial organization. In contrast, later derived rosettes, which are characterized by reduced NSC capacity and elevated numbers of differentiated neurons, and thus correspond to neurogenesis mode in the developing cortex, exhibit slower motions and decreased radial organization. Third, later derived rosettes are characterized by temporal instability in INM measures, in agreement with progressive loss in rosette integrity at later developmental stages. Finally, molecular perturbations of INM by inhibition of actin or non-muscle myosin-II (NMII reduced INM measures. Our framework enables quantification of cytoarchitecture NSC dynamics and may have implications in functional molecular studies, drug screening, and iPS cell-based platforms for disease modeling.

  16. Quantitative structural modeling on the wavelength interval (Δλ) in synchronous fluorescence spectroscopy

    Science.gov (United States)

    Samari, Fayezeh; Yousefinejad, Saeed

    2017-11-01

    Emission fluorescence spectroscopy has an extremely restricted scope of application to analyze of complex mixtures since its selectivity is reduced by the extensive spectral overlap. Synchronous fluorescence spectroscopy (SFS) is a technique enables us to analyze complex mixtures with overlapped emission and/or excitation spectra. The difference of excitation and emission wavelength of compounds (interval wavelength or Δλ) is an important characteristic in SFS. Thus a multi-parameter model was constructed to predict Δλ in 63 fluorescent compounds and the regression coefficient in training set, cross validation and test set were 0.88, 0.85 and 0.91 respectively. Furthermore, the applicability and validity of model were evaluated using different statistical methods such as y-scrambling and applicability domain. It was concluded that increasing average valence connectivity, number of Al2-NH functional group and Geary autocorrelation (lag 4) with electronegative weights can lead to increasing Δλ in the fluorescent compounds. The current study obtained an insight into the structural properties of compounds effective on their Δλ as an important parameter in SFS.

  17. Artificial neural network prediction of quantitative structure - retention relationships of polycyclic aromatic hydocarbons in gas chromatography

    Directory of Open Access Journals (Sweden)

    SNEZANA SREMAC

    2005-11-01

    Full Text Available A feed-forward artificial neural network (ANN model was used to link molecular structures (boiling points, connectivity indices and molecular weights and retention indices of polycyclic aromatic hydrocarbons (PAHs in linear temperature-programmed gas chromatography. A randomly taken subset of PAH retention data reported by Lee et al. [Anal. Chem. 51 (1979 768], containing retention index data for 30 PAHs, was used to make the ANN model. The prediction ability of the trained ANN was tested on unseen data for 18 PAHs from the same article, as well as on the retention data for 7 PAHs experimentally obtained in this work. In addition, two different data sets with known retention indices taken from the literature were analyzed by the same ANN model. It has been shown that the relative accuracy as the degree of agreement between the measured and the predicted retention indices in all testing sets, for most of the studied PAHs, were within the experimental error margins (±3%.

  18. Quantitative analysis of characteristics of structure of metal on ''Kvantimet-720''

    International Nuclear Information System (INIS)

    Voronin, Yu.V.; Doronicheva, V.P.; Zueva, I.B.; Charchyan, G.Z.

    1977-01-01

    A method is presented for determining the volume characteristics of the grain structure of a metal with the aid of the automatic ''Kvantimet-720'' apparatus. The sizes of grains of a metallic section are measured in the apparatus with the aid of random secants (chords). The scanning of a single image field is equivalent to the analysis of 720 parallel secants. The subject of the investigation are specimens of molybdenum after deformation and annealing, prepared as metallographic sections and etched chemically to bring forth the grain boundaries. The employed conditions are based on the principle of a ''largest'' chord, i.e., in each field of the image the ''Kvantimet-720'' takes accont of chords of dimensions larger than a dimension specified on each of the 8 channels of modulus of the size distributior. The obtained histograms of the distribution of true dimensions of grains indicate that the asymmetry of the distribution of grains after the deformation and the low-temperature annealings is due to a pronounced difference in the size of grains, said difference falling off in the course of recrystallization

  19. Monopole antenna in quantitative near-field microwave microscopy of planar structures

    International Nuclear Information System (INIS)

    Reznik, Alexander N.; Korolyov, Sergey A.

    2016-01-01

    We have developed an analytical model of a near-field microwave microscope based on a coaxial resonator with a sharpened tip probe. The probe interacts with a layered sample that features an arbitrary depth distribution of permittivity. The microscopic tip end with the accumulated charge is regarded as a monopole antenna radiating an electric field in near zone. The impedance of such an antenna is determined within a quasi-static approximation. The proposed model is used for calculating the sample-sensitive parameters of the microscope, specifically, resonance frequency f_0 and quality factor Q_0, as a function of probe-sample distance h. The theory has been verified experimentally in studies of semiconductor structures, both bulk and thin films. For measurements, we built a ∼2.1 GHz microscope with an effective tip radius of about 100 μm. The theoretical and experimental dependences f_0(h) and Q_0(h) were found to be in a good agreement. The developed theory underlies the method for determining sheet resistance R_s_h of a semiconductor film on a dielectric substrate proposed in this article. Studies were performed on doped n-GaN films on an Al_2O_3 substrate. The effective radius and height of the probe determined from calibration measurements of etalon samples were used as the model fitting parameters. For etalon samples, we employed homogeneous sapphire and doped silicon plates. We also performed four-probe dc measurements of R_s_h. The corresponding values for samples with R_s_h > 1 kΩ were found to be 50% to 100% higher than the microwave results, which are attributed to the presence of microdefects in semiconductor films.

  20. Quantitative depth profiling of near surface semiconductor structures using ultra low energy SIMS analysis

    International Nuclear Information System (INIS)

    Elliner, D.I.

    1999-09-01

    The continual reduction in size of semiconductor structures and depths of junctions is putting a greater strain on characterization techniques. Accurate device and process modelling requires quantified electrical and dopant profiles from the topmost few nanometres. Secondary ion mass spectrometry (SIMS) is an analytical technique commonly used in the semiconductor industry to measure concentration depth profiles. To allow the quantification of the features that are closer to the surface, lower energy ions are employed, which also improves the available depth resolution. The development of the floating ion gun (FLIG) has made it possible to use sub keV beam energies on a routine basis, allowing quantified dopant profiles to be obtained within the first few nanometres of the surface. This thesis demonstrates that, when profiling with oxygen ion beams, greatest certainty in the retained dose is achieved at normal incidence, and when analysing boron accurate profile shapes are only obtained when the primary beam energy is less than half that of the implant. It was shown that it is now possible to profile, though with slower erosion rates and a limited dynamic range, with 100 eV oxygen (0 2 + ) ion beams. Profile features that had developed during rapid thermal annealing, that could only be observed when ultra low energy ion beams were used, were investigated using various analytical techniques. Explanations of the apparently inactive dopant were proposed, and included suggestions for cluster molecules. The oxide thickness of fully formed altered layers has also been investigated. The results indicate that a fundamental change in the mechanism of oxide formation occurs, and interfaces that are sharper than those grown by thermal oxidation can be produced using sub-keV ion beams. (author)

  1. Quantitative And Qualitative Measurement Of Radio- Activity In Sand Samples From Chalet Beach In Songkhla Province

    International Nuclear Information System (INIS)

    Sukhowattanakit, Jirapa; Kessaratikoon, Prasong; Udomsomporn, Suchin; Thorarit, Wutthidej

    2005-10-01

    The quantitative and qualitative measurement of radioactivity in 39 sand samples collected from Chalatat beach in Songkhla province are presented. Experimental results were obtained by using a high-purity germanium detector and gamma spectroscopy analysis system and comparing to the standard soil (IAEA SOIL 6) at the Office of Atoms for Peace (OAP). The measuring time of all sand samples is 10,000 seconds. Some radioisotopes such as K-40, Cs-137, Tl-208, Bi-212, Pb-212, Bi-214, Pb- 214, Ra-226 and Ac-228 were found in sand samples. In addition, the radioactivity of Ra-226 and Cs-137 in those samples were found in normal level

  2. Development of magnetostrictive active members for control of space structures

    Science.gov (United States)

    Johnson, Bruce G.; Avakian, Kevin M.; Fenn, Ralph C.; Gaffney, Monique S.; Gerver, Michael J.; Hawkey, Timothy J.; Boudreau, Donald J.

    1992-08-01

    The goal of this Phase 2 Small Business Innovative Research (SBIR) project was to determine the technical feasibility of developing magnetostrictive active members for use as truss elements in space structures. Active members control elastic vibrations of truss-based space structures and integrate the functions of truss structure element, actively controlled actuator, and sensor. The active members must control structural motion to the sub-micron level and, for many proposed space applications, work at cryogenic temperatures. Under this program both room temperature and cryogenic temperature magnetostrictive active members were designed, fabricated, and tested. The results of these performance tests indicated that room temperature magnetostrictive actuators feature higher strain, stiffness, and force capability with lower amplifier requirements than similarly sized piezoelectric or electrostrictive active members, at the cost of higher mass. Two different cryogenic temperature magnetostrictive materials were tested at liquid nitrogen temperatures, both with larger strain capability than the room temperature magnetostrictive materials. The cryogenic active member development included the design and fabrication of a cryostat that allows operation of the cryogenic active member in a space structure testbed.

  3. Computational Strategies for the Architectural Design of Bending Active Structures

    DEFF Research Database (Denmark)

    Tamke, Martin; Nicholas, Paul

    2013-01-01

    Active bending introduces a new level of integration into the design of architectural structures, and opens up new complexities for the architectural design process. In particular, the introduction of material variation reconfigures the design space. Through the precise specification...

  4. The Ghosts of Acetylcholine : structure-activity relationships of ...

    African Journals Online (AJOL)

    The Ghosts of Acetylcholine : structure-activity relationships of muscle relaxants : registrar communication. ... AJOL African Journals Online. HOW TO USE AJOL... for Researchers · for Librarians · for Authors · FAQ's · More about AJOL · AJOL's ...

  5. Recent activity of the regional geologic structures in western Slovenia

    Directory of Open Access Journals (Sweden)

    Miloš Bavec

    2007-06-01

    Full Text Available Several important geological structures in the western Slovenia were identifiedas active and their activity was quantified. Geologic interpretation is based on the analysis of repeated leveling line campaigns data along the Sečovlje–Bled polygon. Taking intoaccount the limitations of the method – only the vertical component of displacement is measured – the following structures were identified as active:a juvenile syncline between Strunjan and Koper, the Kras Imbricate Structure, the Diva~a fault, the Ra{a fault, the Southalpine Front and the Julian Alps thrust. Vertical movement rate is relative, calculated with respect to the benchmark in Sečovlje. The largest uplift rate difference between Sečovlje and Bled is 7 mm/a.Vertical Geodynamic Activity (VGA is introduced as a link between geologic interpretation of geodetic measurements on one side and possible applications on the other as well as a mean of comparison between tectonically active regions.

  6. The Structure of Sociology in the Educational Activities of Unesco

    Science.gov (United States)

    Card, B. Y.

    1974-01-01

    An exploration of the structure of sociology in Unesco's educational activities during 1970-1971 reveals that Unesco has dual political and cultural bureaucratic structures that are complementary for contributions in sociology. Journal is available from Mouton & Co., 5 Herder Street, The Hague, Netherlands. (ND)

  7. 75 FR 50772 - Agency Information Collection Activities: Importation Bond Structure

    Science.gov (United States)

    2010-08-17

    ... DEPARTMENT OF HOMELAND SECURITY U.S. Customs and Border Protection Agency Information Collection Activities: Importation Bond Structure AGENCY: U.S. Customs and Border Protection, Department of Homeland... information collection requirement concerning the: Importation Bond Structure. This request for comment is...

  8. The contact activation proteins: a structure/function overview

    NARCIS (Netherlands)

    Meijers, J. C.; McMullen, B. A.; Bouma, B. N.

    1992-01-01

    In recent years, extensive knowledge has been obtained on the structure/function relationships of blood coagulation proteins. In this overview, we present recent developments on the structure/function relationships of the contact activation proteins: factor XII, high molecular weight kininogen,

  9. Electrochemically active manganese oxides: structural modelling, modifications induced by thermal processing and photon insertion

    International Nuclear Information System (INIS)

    Ripert, Michel

    1990-01-01

    The objective of this research study is to understand the mechanism of proton insertion into manganese dioxide. It comprised the performances of in situ discharges of two commercial samples in an electrochemical cell designed for this purpose. In order to characterise the structure of electrochemically active manganese dioxides, and particularly to elucidate the orthorhombic-hexagonal dilemma, the author proposes a crystalline-chemical approach which comprises the development of a unique structural model which takes the structure of all forms of electrochemically active manganese dioxides into account, and a numerical simulation of diffraction diagrams (X rays and neutrons) of these structures. The development of this modelling results in the development of a method which allows, from experimental diffraction diagrams, characteristic structural parameters of each sample of EMD (electrolytic manganese dioxide) or CMD (chemical manganese dioxide) to be obtained. Moreover, the observation of the structural evolution of the dioxide is possible by using in situ neutron diffraction. Reduction has been studied by using slow potential scanning voltammetry. By using these both techniques (neutron diffraction and voltammetry), it is possible to explain the structural mechanism of reduction of MnO_2 and to show the origin of the non-reversibility of the proton/MnO_2 system, to quantitatively explain the shape voltammetry curves, and to highlight experimentally for the first time the different sites of insertion of the proton

  10. Heterogeneity of hydrolytic enzyme activities under drought: imaging and quantitative analysis

    Science.gov (United States)

    Sanaullah, Muhammad; Razavi, Bahar S.; Kuzyakov, Yakov

    2015-04-01

    The zymography-based "snap-shoot" of enzyme activities in the rhizosphere is challenging to detect the in situ microbial response to global climate change. We developed in situ soil zymography and used it for identification and localization of hotspots of β-glucosidase activity in the rhizosphere of maize under drought stress (30% of field capacity). The zymographic signals were especially high at root tips and were much stronger for activity of β-glucosidase under drought as compared with optimal moisture (70% of field capacity). This distribution of enzyme activity was confirmed by fluorogenically labelled substrates applied directly to the root exudates. The activity of β-glucosidase in root exudates (produced by root and microorganism associated on the root surface), sampled within 1 hour after zymography was significantly higher by drought stressed plants as compared with optimal moisture. In contrast, the β-glucosidase activity in destructively sampled rhizosphere soil was lower under drought stress compared with optimal moisture. Furthermore, drought stress did not affected β-glucosidase activity in bulk soil, away from rhizosphere. Consequently, we conclude that higher release of mucilage by roots und drought stimulated β-glucosidase activity in the rhizosphere. Thus, the zymography revealed plant-mediated mechanisms accelerating β-glucosidase activity under drought at the root-soil interface. So, coupling of zymography and enzyme assays in the rhizosphere and non-rhizosphere soil enables precise mapping the changes in two-dimensional distribution of enzyme activities due to climate change within dynamic soil interfaces.

  11. Heterogeneous fenton degradation of azo dyes catalyzed by modified polyacrylonitrile fiber fe complexes: QSPR (quantitative structure peorperty relationship) study.

    Science.gov (United States)

    Li, Bing; Dong, Yongchun; Ding, Zhizhong

    2013-07-01

    The amidoximated polyacrylonitrile (PAN) fiber Fe complexes were prepared and used as the heterogeneous Fenton catalysts for the degradation of 28 anionic water soluble azo dyes in water under visible irradiation. The multiple linear regression (MLR) method was employed to develop the quantitative structure property relationship (QSPR) model equations for the decoloration and mineralization of azo dyes. Moreover, the predictive ability of the QSPR model equations was assessed using Leave-one-out (LOO) and cross-validation (CV) methods. Additionally, the effect of Fe content of catalyst and the sodium chloride in water on QSPR model equations were also investigated. The results indicated that the heterogeneous photo-Fenton degradation of the azo dyes with different structures was conducted in the presence of the amidoximated PAN fiber Fe complex. The QSPR model equations for the dye decoloration and mineralization were successfully developed using MLR technique. MW/S (molecular weight divided by the number of sulphonate groups) and NN=N (the number of azo linkage) are considered as the most important determining factor for the dye degradation and mineralization, and there is a significant negative correlation between MW/S or NN=N and degradation percentage or total organic carbon (TOC) removal. Moreover, LOO and CV analysis suggested that the obtained QSPR model equations have the better prediction ability. The variation in Fe content of catalyst and the addition of sodium chloride did not alter the nature of the QSPR model equations.

  12. QUANTITATIVE AND STRUCTURAL CHANGES OF TESTIS AND SEMEN QUALITY PARAMETERS CHANGES CAUSED BY PERORAL ADMINISTRATION OF DIAZINON IN RATS

    Directory of Open Access Journals (Sweden)

    Svätoslav Hluchý

    2012-04-01

    Full Text Available The aim of this study was to find the quantitative and structural changes in the rat testis and changes of semen quality after a diazinon administration. METHODS: Rats received diazinon (99% purity in thier drinking water (40 mg.l-1 with free access. Age of rats at the beginning of the experiment was 30 days and experiment lasted for next 90 days. The histological samples were evaluated by histological and morphometric methods in light microscopy and the samples of semen were evaluated with CASA method. RESULTS: Disintergation of cellular associations in the seminiferous epithelium, germ cells evacuation into the tubule lumen and thier necrosis were mostly observed. Rarely vacuolisation and cracks of epithelium and fibrotisation of interstitial tissue were noted. Morphometric methods have shown extension of epithelium (P subcellular structures and their functions may be damaged which can lead to subfertility. Further investigation of diazinon is needed for verification of our hypothesis.doi:10.5219/188

  13. Strategy for reduced calibration sets to develop quantitative structure-retention relationships in high-performance liquid chromatography

    Energy Technology Data Exchange (ETDEWEB)

    Andries, Jan P.M. [University of Professional Education, Department of Life Sciences, P.O. Box 90116, 4800 RA Breda (Netherlands); Claessens, Henk A. [University of Professional Education, Department of Life Sciences, P.O. Box 90116, 4800 RA Breda (Netherlands); Eindhoven University of Technology, Department of Chemical Engineering and Chemistry, Laboratory of Polymer Chemistry, P.O. Box 513 (Helix, STW 1.35), 5600 MB Eindhoven (Netherlands); Heyden, Yvan Vander [Department of Analytical Chemistry and Pharmaceutical Technology, Vrije Universiteit Brussel-VUB, Laarbeeklaan 103, B-1090 Brussels (Belgium); Buydens, Lutgarde M.C., E-mail: L.Buydens@science.ru.nl [Institute for Molecules and Materials, Radboud University Nijmegen, Toernooiveld 1, 6525 ED Nijmegen (Netherlands)

    2009-10-12

    In high-performance liquid chromatography, quantitative structure-retention relationships (QSRRs) are applied to model the relation between chromatographic retention and quantities derived from molecular structure of analytes. Classically a substantial number of test analytes is used to build QSRR models. This makes their application laborious and time consuming. In this work a strategy is presented to build QSRR models based on selected reduced calibration sets. The analytes in the reduced calibration sets are selected from larger sets of analytes by applying the algorithm of Kennard and Stone on the molecular descriptors used in the QSRR concerned. The strategy was applied on three QSRR models of different complexity, relating logk{sub w} or log k with either: (i) log P, the n-octanol-water partition coefficient, (ii) calculated quantum chemical indices (QCI), or (iii) descriptors from the linear solvation energy relationship (LSER). Models were developed and validated for 76 reversed-phase high-performance liquid chromatography systems. From the results we can conclude that it is possible to develop log P models suitable for the future prediction of retentions with as few as seven analytes. For the QCI and LSER models we derived the rule that three selected analytes per descriptor are sufficient. Both the dependent variable space, formed by the retention values, and the independent variable space, formed by the descriptors, are covered well by the reduced calibration sets. Finally guidelines to construct small calibration sets are formulated.

  14. Structure-activity relationship studies of citalopram derivatives

    DEFF Research Database (Denmark)

    Larsen, M Andreas B; Plenge, Per; Andersen, Jacob

    2016-01-01

    towards the S2 site. EXPERIMENTAL APPROACH: We performed a systematic structure-activity relationship study based on the scaffold of citalopram and the structurally closely related congener, talopram, that shows low-affinity S1 binding in SERT. The role of the four chemical substituents, which distinguish...... citalopram from talopram in conferring selectivity towards the S1 and S2 site, respectively, was assessed by determining the binding of 14 citalopram/talopram analogous to the S1 and S2 binding sites in SERT using membranes of COS7 cells transiently expressing SERT. KEY RESULTS: The structure-activity...

  15. Quantitative Proteomics Identifies Activation of Hallmark Pathways of Cancer in Patient Melanoma.

    Science.gov (United States)

    Byrum, Stephanie D; Larson, Signe K; Avaritt, Nathan L; Moreland, Linley E; Mackintosh, Samuel G; Cheung, Wang L; Tackett, Alan J

    2013-03-01

    Molecular pathways regulating melanoma initiation and progression are potential targets of therapeutic development for this aggressive cancer. Identification and molecular analysis of these pathways in patients has been primarily restricted to targeted studies on individual proteins. Here, we report the most comprehensive analysis of formalin-fixed paraffin-embedded human melanoma tissues using quantitative proteomics. From 61 patient samples, we identified 171 proteins varying in abundance among benign nevi, primary melanoma, and metastatic melanoma. Seventy-three percent of these proteins were validated by immunohistochemistry staining of malignant melanoma tissues from the Human Protein Atlas database. Our results reveal that molecular pathways involved with tumor cell proliferation, motility, and apoptosis are mis-regulated in melanoma. These data provide the most comprehensive proteome resource on patient melanoma and reveal insight into the molecular mechanisms driving melanoma progression.

  16. Quantitative measurement of membrane Na+-K+ ATPase activity using thallium-201: comparison with rubidium-86

    International Nuclear Information System (INIS)

    Lee, Jae Tae; Shon, Sang Kyun; Lee, Kyu Bo; Lee, In Kyu

    1998-01-01

    Na + -K + ATPase activity has been estimated by the degree of inhibition of cation transport by cardiac glycosides (ouabain) using Rb-86 as a substrate. The biological characteristics of Tl-201 is known to be similar to those of potassium as a transport substrate in the presence of glucose, insulin or phobol myristate acetate (PMA). The purpose of this study was to measure ouabain sensitive Na + -K + ATPase activity using Tl-201 and compare with that using Rb-86. Smooth muscle cells isolated from rat aorta or human placental umbilical artery were cultured, and used to measure cellular Na + -K + ATPase activity. Na + -K + ATPase activity was measured as a percentage decrease in cellular uptake of Tl-201 or Rb-86 by ouabain under the presence of glucose, insulin or PMA in media. Na + -K + ATPase activity measured with Tl-201, as a transport substrate, was not different from those measured with Rb-86 in rat or human smooth muscle cell preparation. Incubation with high concentration glucose resulted in about 30% decrease in enzyme activity. In contrast, insulin or PMA resulted in 50-70% or 28% increase from baseline activity, respectively. These results suggests that Tl-201 could replace Rb-86 in measurement of ouabain sensitive Na + -K + ATPase activity in vitro. High level of glucose concentration decreased cellular Na + -K + ATPase activity, but insulin or PMA increased it

  17. Methodology for Quantitative Analysis of Large Liquid Samples with Prompt Gamma Neutron Activation Analysis using Am-Be Source

    International Nuclear Information System (INIS)

    Idiri, Z.; Mazrou, H.; Beddek, S.; Amokrane, A.

    2009-01-01

    An optimized set-up for prompt gamma neutron activation analysis (PGNAA) with Am-Be source is described and used for large liquid samples analysis. A methodology for quantitative analysis is proposed: it consists on normalizing the prompt gamma count rates with thermal neutron flux measurements carried out with He-3 detector and gamma attenuation factors calculated using MCNP-5. The relative and absolute methods are considered. This methodology is then applied to the determination of cadmium in industrial phosphoric acid. The same sample is then analyzed by inductively coupled plasma (ICP) method. Our results are in good agreement with those obtained with ICP method.

  18. Public open space characteristics influencing adolescents' use and physical activity: A systematic literature review of qualitative and quantitative studies.

    Science.gov (United States)

    Van Hecke, Linde; Ghekiere, Ariane; Veitch, Jenny; Van Dyck, Delfien; Van Cauwenberg, Jelle; Clarys, Peter; Deforche, Benedicte

    2018-04-06

    The objective of this systematic review was to provide insight into the specific characteristics of public open spaces (POS) associated with adolescents' POS visitation and physical activity (PA). Qualitative research suggests many characteristics to be associated with POS visitation and PA. Quantitative evidence confirmed a positive association between presence of trails, playgrounds and specific types of sports fields (e.g. basketball) with POS visitation and PA, whereas safety and aesthetics seemed subordinate. Suggestions for future research, as well as some methodological recommendations are provided. Copyright © 2018 Elsevier Ltd. All rights reserved.

  19. The Effect of Physical Activity on Children with ADHD: A Quantitative Review of the Literature

    Science.gov (United States)

    Cornelius, Colleen; Fedewa, Alicia L.; Ahn, Soyeon

    2017-01-01

    Research on the effects of physical activity on children with attention deficit hyperactivity disorder is promising, yet no attempt has been made to integrate current findings using meta-analytic techniques. Using a meta-regression, the present study examined the effectives of physical activity for children with attention deficit hyperactivity…

  20. A quantitative method for the specific assessment of caspase-6 activity in cell culture

    DEFF Research Database (Denmark)

    Ehrnhoefer, Dagmar E; Skotte, Niels H; Savill, Jane

    2011-01-01

    Aberrant activation of caspase-6 has recently emerged as a major contributor to the pathogeneses of neurodegenerative disorders such as Alzheimer's and Huntington disease. Commercially available assays to measure caspase-6 activity commonly use the VEID peptide as a substrate. However these metho...

  1. Activation of structural alloys in fusion reactor magnets

    International Nuclear Information System (INIS)

    Mann, F.M.; Doran, D.G.

    1986-01-01

    Using the REAC2 code system, both short-term and long-term activation were calculated for possible structural and magnet materials at the shield-magnet interface. The flux was taken from the STARFIRE conceptual design and a 30-year lifetime was assumed. Short-term activation does not seem to be a problem. Only materials with large amounts of niobium appear to be a potential problem for long-term activation. 2 tabs

  2. Innovation in Active Vibration Control Strategy of Intelligent Structures

    Directory of Open Access Journals (Sweden)

    A. Moutsopoulou

    2014-01-01

    Full Text Available Large amplitudes and attenuating vibration periods result in fatigue, instability, and poor structural performance. In light of past approaches in this field, this paper intends to discuss some innovative approaches in vibration control of intelligent structures, particularly in the case of structures with embedded piezoelectric materials. Control strategies are presented, such as the linear quadratic control theory, as well as more advanced theories, such as robust control theory. The paper presents sufficiently a recognizable advance in knowledge of active vibration control in intelligent structures.

  3. Calibrated and Interactive Modelling of Form-Active Hybrid Structures

    DEFF Research Database (Denmark)

    Quinn, Gregory; Holden Deleuran, Anders; Piker, Daniel

    2016-01-01

    Form-active hybrid structures (FAHS) couple two or more different structural elements of low self weight and low or negligible bending flexural stiffness (such as slender beams, cables and membranes) into one structural assembly of high global stiffness. They offer high load-bearing capacity...... software packages which introduce interruptions and data exchange issues in the modelling pipeline. The mechanical precision, stability and open software architecture of Kangaroo has facilitated the development of proof-of-concept modelling pipelines which tackle this challenge and enable powerful...... materially-informed sketching. Making use of a projection-based dynamic relaxation solver for structural analysis, explorative design has proven to be highly effective....

  4. Linking structure and activity in nonlinear spiking networks.

    Directory of Open Access Journals (Sweden)

    Gabriel Koch Ocker

    2017-06-01

    Full Text Available Recent experimental advances are producing an avalanche of data on both neural connectivity and neural activity. To take full advantage of these two emerging datasets we need a framework that links them, revealing how collective neural activity arises from the structure of neural connectivity and intrinsic neural dynamics. This problem of structure-driven activity has drawn major interest in computational neuroscience. Existing methods for relating activity and architecture in spiking networks rely on linearizing activity around a central operating point and thus fail to capture the nonlinear responses of individual neurons that are the hallmark of neural information processing. Here, we overcome this limitation and present a new relationship between connectivity and activity in networks of nonlinear spiking neurons by developing a diagrammatic fluctuation expansion based on statistical field theory. We explicitly show how recurrent network structure produces pairwise and higher-order correlated activity, and how nonlinearities impact the networks' spiking activity. Our findings open new avenues to investigating how single-neuron nonlinearities-including those of different cell types-combine with connectivity to shape population activity and function.

  5. Linking structure and activity in nonlinear spiking networks.

    Science.gov (United States)

    Ocker, Gabriel Koch; Josić, Krešimir; Shea-Brown, Eric; Buice, Michael A

    2017-06-01

    Recent experimental advances are producing an avalanche of data on both neural connectivity and neural activity. To take full advantage of these two emerging datasets we need a framework that links them, revealing how collective neural activity arises from the structure of neural connectivity and intrinsic neural dynamics. This problem of structure-driven activity has drawn major interest in computational neuroscience. Existing methods for relating activity and architecture in spiking networks rely on linearizing activity around a central operating point and thus fail to capture the nonlinear responses of individual neurons that are the hallmark of neural information processing. Here, we overcome this limitation and present a new relationship between connectivity and activity in networks of nonlinear spiking neurons by developing a diagrammatic fluctuation expansion based on statistical field theory. We explicitly show how recurrent network structure produces pairwise and higher-order correlated activity, and how nonlinearities impact the networks' spiking activity. Our findings open new avenues to investigating how single-neuron nonlinearities-including those of different cell types-combine with connectivity to shape population activity and function.

  6. Quantitative data analysis of perceived barriers and motivators to physical activity in stroke survivors.

    Science.gov (United States)

    Nicholson, S L; Greig, C A; Sniehotta, F; Johnston, M; Lewis, S J; McMurdo, M E; Johnston, D; Scopes, J; Mead, G E

    2017-09-01

    Levels of physical activity after stroke are low, despite multiple health benefits. We explored stroke survivors' perceived barriers, motivators, self-efficacy and intention to physical activity. Fifty independently mobile stroke survivors were recruited prior to hospital discharge. Participants rated nine possible motivators and four possible barriers based on the Mutrie Scale, as having 'no influence', 'some influence' or 'a major influence' on physical activity. Participants also rated their self-efficacy and intention to increasing walking. The most common motivator was 'physical activity is good for health' [34 (68%)]. The most common barrier was 'feeling too tired' [24 (48%)]. Intention and self-efficacy were high. Self-efficacy was graded as either 4 or 5 (highly confident) on a five-point scale by [34 (68%)] participants, while 42 (84%) 'strongly agreed' or 'agreed' that they intended to increase their walking. Participants felt capable of increasing physical activity but fatigue was often perceived as a barrier to physical activity. This needs to be considered when encouraging stroke survivors to be more active.

  7. Dual core quantum dots for highly quantitative ratiometric detection of trypsin activity in cystic fibrosis patients

    Science.gov (United States)

    Castelló Serrano, Iván; Stoica, Georgiana; Matas Adams, Alba; Palomares, Emilio

    2014-10-01

    We present herein two colour encoded silica nanospheres (2nanoSi) for the fluorescence quantitative ratiometric determination of trypsin in humans. Current detection methods for cystic fibrosis diagnosis are slow, costly and suffer from false positives. The 2nanoSi proved to be a highly sensitive, fast (minutes), and single-step approach nanosensor for the screening and diagnosis of cystic fibrosis, allowing the quantification of trypsin concentrations in a wide range relevant for clinical applications (25-350 μg L-1). Furthermore, as trypsin is directly related to the development of cystic fibrosis (CF), different human genotypes, i.e. CF homozygotic, CF heterozygotic, and unaffected, respectively, can be determined using our 2nanoSi nanospheres. We anticipate the 2nanoSi system to be a starting point for non-invasive, easy-to-use and cost effective ratiometric fluorescent biomarkers for recessive genetic diseases like human cystic fibrosis. In a screening program in which the goal is to detect disease and also the carrier status, early diagnosis could be of great help.We present herein two colour encoded silica nanospheres (2nanoSi) for the fluorescence quantitative ratiometric determination of trypsin in humans. Current detection methods for cystic fibrosis diagnosis are slow, costly and suffer from false positives. The 2nanoSi proved to be a highly sensitive, fast (minutes), and single-step approach nanosensor for the screening and diagnosis of cystic fibrosis, allowing the quantification of trypsin concentrations in a wide range relevant for clinical applications (25-350 μg L-1). Furthermore, as trypsin is directly related to the development of cystic fibrosis (CF), different human genotypes, i.e. CF homozygotic, CF heterozygotic, and unaffected, respectively, can be determined using our 2nanoSi nanospheres. We anticipate the 2nanoSi system to be a starting point for non-invasive, easy-to-use and cost effective ratiometric fluorescent biomarkers for

  8. What environmental factors influence resumption of valued activities post stroke: a systematic review of qualitative and quantitative findings.

    Science.gov (United States)

    Jellema, Sandra; van Hees, Suzanne; Zajec, Jana; van der Sande, Rob; Nijhuis-van der Sanden, Maria Wg; Steultjens, Esther Mj

    2017-07-01

    Identify the environmental factors that influence stroke-survivors' reengagement in personally valued activities and determine what specific environmental factors are related to specific valued activity types. PubMed, CINAHL and PsycINFO were searched until June 2016 using multiple search-terms for stroke, activities, disability, and home and community environments. An integrated mixed-method systematic review of qualitative, quantitative and mixed-design studies was conducted. Two researchers independently identified relevant studies, assessed their methodological quality and extracted relevant findings. To validly compare and combine the various findings, all findings were classified and grouped by environmental category and level of evidence. The search yielded 4024 records; 69 studies were included. Most findings came from low-evidence-level studies such as single qualitative studies. All findings were consistent in that the following factors facilitated reengagement post-stroke: personal adapted equipment; accessible environments; transport; services; education and information. Barriers were: others' negative attitudes and behaviour; long distances and inconvenient environmental conditions (such as bad weather). Each type of valued activity, such as mobility or work, had its own pattern of environmental influences, social support was a facilitator to all types of activities. Although in many qualitative studies others' attitudes, behaviour and stroke-related knowledge were seen as important for reengagement, these factors were hardly studied quantitatively. A diversity of environmental factors was related to stroke-survivors' reengagement. Most findings came from low-evidence-level studies so that evidence on causal relationships was scarce. In future, more higher-level-evidence studies, for example on the attitudes of significant others, should be conducted.

  9. A quantitative comparison of moldic and vuggy porosity structure in karst aquifers using image and geospatial analysis

    Science.gov (United States)

    Culpepper, A. R.; Manda, A. K.

    2011-12-01

    derived from core images for the Spring Garden Member averages 37.5% whereas total porosity from the Miami Limestone Formation ranges between 10-48%. Analyses of televiewer images reveal the Miami Limestone Formation consists of conduits that range in aperture from a minimum of 0.86 cm to a maximum of 159 cm with an occurrence frequency of one conduit every two meters. Whereas, televiewer images of the Spring Garden Member of the Castle Aquifer do not reveal any conduits. This study presents an example of how quantitative measures of pore attributes and structure can be used to compare karst media with different porosity characteristics. Such measures will lead to a better understanding of porosity structure in karst aquifers that can be useful for designing and running ground water flow models and assessing transport mechanisms in karst media.

  10. A new concept for active bistable twisting structures

    Science.gov (United States)

    Schultz, Marc R.

    2005-05-01

    A novel type of morphing structure capable of a large change in shape with a small energy input is discussed in this paper. The considered structures consist of two curved shells that are joined in a specific manner to form a bistable airfoil-like structure. The two stable shapes have a difference in axial twist, and the structure may be transformed between the stable shapes by a simple snap-through action. The benefit of a bistable structure of this type is that, if the stable shapes are operational shapes, power is needed only to transform the structure from one shape to another. The discussed structures could be used in aerodynamic applications such as morphing wings, or as aerodynamic control surfaces. The investigation discussed in this paper considers both experiment and finite-element analysis. Several graphite-epoxy composite and one steel device were created as proof-of-concept models. To demonstrate active control of these structures, piezocomposite actuators were applied to one of the composite structures and used to transform the structure between stable shapes. The analysis was used to compare the predicted shapes with the experimental shapes, and to study how changes to the geometric input values affected the shape and operational characteristics of the structures. The predicted shapes showed excellent agreement with the experimental shapes, and the results of the parametric study suggest that the shapes and the snap-through characteristics can be easily tailored to meet specific needs.

  11. A Quantitative Review of Physical Activity, Health, and Learning Outcomes Associated with Classroom-Based Physical Activity Interventions

    Science.gov (United States)

    Erwin, Heather; Fedewa, Alicia; Beighle, Aaron; Ahn, Soyeon

    2012-01-01

    Research suggests that physical activity may foster improved academic performance, yet schools are receiving more pressure to achieve high academic standards. It is important for classroom teachers, administrators and school psychologists to understand the benefits of incorporating physical activity into the school day. This article serves as a…

  12. Antimicrobial activity of Algerian propolis in foodborne pathogens and its quantitative chemical composition

    Directory of Open Access Journals (Sweden)

    Neila Nedji

    2014-12-01

    Full Text Available Objective: To evaluate the antimicrobial activity of propolis samples collected from different regions of Algeria and their chemical composition. Methods: The antibacterial activity of ethanolic extract of Algerian propolis against Bacillus cereus (IPA, Staphylococcus aureus (ATCC25923R, Escherichia coli (ATCC25922 and Pseudomonas aeruginosa (ATCC27893R was evaluated by the disc diffusion method and determined as an equivalent of the inhibition zones diameters after incubation of the cultures at 37 °C for 24 h. The investigation of the polyphenol and flavonoid contents was done spectrophotometrically. Results: The ethanolic extract of Algerian propolis samples inhibited the growth of all examined microorganisms with the highest antimicrobial activity against the Gram-positive bacteria. Polyphenol and flavonoids contents were variable, depending on the propolis samples and a positive correlation between antimicrobial activity and chemical composition was observed. Conclusions: Antimicrobial activity, polyphenol and flavonoid contents were variable, depending on the propolis sample. The strong antimicrobial activity of Algerian propolis may be due to high total phenolic and flavonoid contents and this study suggests potential use of propolis in foods.

  13. Semi Active Control of Civil Structures, Analytical and Numerical Studies

    Science.gov (United States)

    Kerboua, M.; Benguediab, M.; Megnounif, A.; Benrahou, K. H.; Kaoulala, F.

    Structural control for civil structures was born out of a need to provide safer and more efficient designs with the reality of limited resources. The purpose of structural control is to absorb and to reflect the energy introduced by dynamic loads such as winds, waves, earthquakes, and traffic. Today, the protection of civil structures from severe dynamic loading is typically achieved by allowing the structures to be damaged. Semi-active control devices, also called "smart" control devices, assume the positive aspects of both the passive and active control devices. A semi-active control strategy is similar to the active control strategy. Only here, the control actuator does not directly apply force to the structure, but instead it is used to control the properties of a passive energy device, a controllable passive damper. Semi-active control strategies can be used in many of the same civil applications as passive and active control. One method of operating smart cable dampers is in a purely passive capacity, supplying the dampers with constant optimal voltage. The advantages to this strategy are the relative simplicity of implementing the control strategy as compared to a smart or active control strategy and that the dampers are more easily optimally tuned in- place, eliminating the need to have passive dampers with unique optimal damping coefficients. This research investigated semi-active control of civil structures for natural hazard mitigation. The research has two components, the seismic protection of buildings and the mitigation of wind-induced vibration in structures. An ideal semi-active motion equation of a composite beam that consists of a cantilever beam bonded with a PZT patch using Hamilton's principle and Galerkin's method was treated. A series R-L and a parallel R-L shunt circuits are coupled into the motion equation respectively by means of the constitutive relation of piezoelectric material and Kirchhoff's law to control the beam vibration. A

  14. Anthropogenic activities and coastal environmental quality: a regional quantitative analysis in southeast China with management implications.

    Science.gov (United States)

    Chen, Kai; Liu, Yan; Huang, Dongren; Ke, Hongwei; Chen, Huorong; Zhang, Songbin; Yang, Shengyun; Cai, Minggang

    2018-02-01

    Regional analysis of environmental issues has always been a hot topic in the field of sustainable development. Because the different levels of economic growth, urbanization, resource endowments, etc. in different regions generate apparently different ecological responses, a better description and comparison across different regions will provide more valuable implications for ecological improvement and policymaking. In this study, seven typical bays in southeast China that are a rapid developing area were selected to quantitatively analyze the relationship between socioeconomic development and coastal environmental quality. Based on the water quality data from 2007 to 2015, the multivariate statistical method was applied to analyze the potential environmental risks and to classify the seven bays based on their environmental quality status. The possible variation trends of environmental indices were predicted based on the cross-regional panel data by Environmental Kuznets Curve. The results showed that there were significant regional differences among the seven bays, especially Quanzhou, Xiamen, and Luoyuan Bays, suffered from severer artificial disturbances than other bays, despite their different development patterns. Socioeconomic development level was significantly associated with some water quality indices (pH, DIN, PO 4 -P); the association was roughly positive: the areas with higher GDP per capita have some worse water quality indices. In addition, the decreasing trend of pH values and the increasing trend of nutrient concentration in the seven bays will continue in the foreseeable future. In consideration of the variation trends, the limiting nutrient strategy should be implemented to mitigate the deterioration of the coastal environments.

  15. Applications of genetic algorithms on the structure-activity relationship analysis of some cinnamamides.

    Science.gov (United States)

    Hou, T J; Wang, J M; Liao, N; Xu, X J

    1999-01-01

    Quantitative structure-activity relationships (QSARs) for 35 cinnamamides were studied. By using a genetic algorithm (GA), a group of multiple regression models with high fitness scores was generated. From the statistical analyses of the descriptors used in the evolution procedure, the principal features affecting the anticonvulsant activity were found. The significant descriptors include the partition coefficient, the molar refraction, the Hammet sigma constant of the substituents on the benzene ring, and the formation energy of the molecules. It could be found that the steric complementarity and the hydrophobic interaction between the inhibitors and the receptor were very important to the biological activity, while the contribution of the electronic effect was not so obvious. Moreover, by construction of the spline models for these four principal descriptors, the effective range for each descriptor was identified.

  16. Quantitative evaluation of indium-111 (In-111) octreotide pituitary activity: Comparison in patient with and without pituitary tumors

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, P.; Waxman, A.; Nguyen, K. [Cedars-Sinai Medical Center, Los Angeles, CA (United States)] [and others

    1995-05-01

    Indium 111 Octreotide is known to detect pituitary tumors. Variable low level pituitary activity has been reported in pts. with no demonstrable pituitary tumors. To our knowledge, there have been no studies which quantitatively categorize pituitary activity with respect to distinguishing normal subject from pts. with pituitary tumors. 13 pts. with proven, treated acromegaly were included, as well as 15 pts. with no history of pituitary disorder. Both groups underwent SPECT In-111 scintigraphy 24 hours post-injection Average count per pixel ratios were obtained for the pituitary/calvarium (P/C) and pituitary/brain (P/B) regions. 10 pts. with acromegaly underwent growth hormone (GH) measurements 2 hours post-glucose load. Statistical correlation between growth hormone levels using P/C and P/B ratios were obtained. P/C ratios, as well as P/B ratios demonstrated high correlation with serum GH levels correlation coefficient(r)= .717 for P/C p<0.05, and correlation coefficient(r) = 0.828 for P/B ratios p<0.005. P/C ratios and P/B ratios for controls correlated closely with the upper level of normal predicted by P/C or P/B ratios as a function of serum growth hormone found in patients with acromegaly. Somatostatin receptor SPECT scintigraphy of the pituitary and appropriate quantitation can predict patients with growth hormone secreting tumors.

  17. Towards cheminformatics-based estimation of drug therapeutic index: Predicting the protective index of anticonvulsants using a new quantitative structure-index relationship approach.

    Science.gov (United States)

    Chen, Shangying; Zhang, Peng; Liu, Xin; Qin, Chu; Tao, Lin; Zhang, Cheng; Yang, Sheng Yong; Chen, Yu Zong; Chui, Wai Keung

    2016-06-01

    The overall efficacy and safety profile of a new drug is partially evaluated by the therapeutic index in clinical studies and by the protective index (PI) in preclinical studies. In-silico predictive methods may facilitate the assessment of these indicators. Although QSAR and QSTR models can be used for predicting PI, their predictive capability has not been evaluated. To test this capability, we developed QSAR and QSTR models for predicting the activity and toxicity of anticonvulsants at accuracy levels above the literature-reported threshold (LT) of good QSAR models as tested by both the internal 5-fold cross validation and external validation method. These models showed significantly compromised PI predictive capability due to the cumulative errors of the QSAR and QSTR models. Therefore, in this investigation a new quantitative structure-index relationship (QSIR) model was devised and it showed improved PI predictive capability that superseded the LT of good QSAR models. The QSAR, QSTR and QSIR models were developed using support vector regression (SVR) method with the parameters optimized by using the greedy search method. The molecular descriptors relevant to the prediction of anticonvulsant activities, toxicities and PIs were analyzed by a recursive feature elimination method. The selected molecular descriptors are primarily associated with the drug-like, pharmacological and toxicological features and those used in the published anticonvulsant QSAR and QSTR models. This study suggested that QSIR is useful for estimating the therapeutic index of drug candidates. Copyright © 2016. Published by Elsevier Inc.

  18. Quantitative Analysis of Major Constituents in Green Tea with Different Plucking Periods and Their Antioxidant Activity

    Directory of Open Access Journals (Sweden)

    Lan-Sook Lee

    2014-07-01

    Full Text Available The objective of this study was to determine the relationship between the plucking periods and the major constituents and the antioxidant activity in green tea. Green tea was prepared from leaves plucked from the end of April 2013 to the end of May 2013 at intervals of one week or longer. The contents of theanine, theobromine, caffeine, catechin (C, and gallocatechin gallate (GCg were significantly decreased, whereas those of epicatechin (EC, epigallocatechin gallate (EGCg and epigallocatechin (EGC were significantly increased along with the period of tea leaf plucking. In addition, antioxidant activity of green tea and standard catechins was investigated using ABTS, FRAP and DPPH assays. The highest antioxidant activity was observed in relatively the oldest leaf, regardless of the assay methods used. Additionally, the order of antioxidant activity of standard catechins was as follows: EGCg ³ GCg ³ ECg > EGC ³ GC ³ EC ³ C. Moreover, the cis-catechins contents were the key factor affecting the antioxidant activity of green tea in all assays employed (ABTS, r = 0.731, p < 0.01; FRAP, r = 0.886, p < 0.01; DPPH, r = 0.778, p < 0.01.

  19. Development of activated carbon pore structure via physical and chemical activation of biomass fibre waste

    International Nuclear Information System (INIS)

    Williams, Paul T.; Reed, Anton R.

    2006-01-01

    Biomass waste in the form of biomass flax fibre, produced as a by-product of the textile industry was processed via both physical and chemical activation to produce activated carbons. The surface area of the physically activated carbons were up to 840 m 2 g -1 and the carbons were of mesoporous structure. Chemical activation using zinc chloride produced high surface area activated carbons up to 2400 m 2 g -1 and the pore size distribution was mainly microporous. However, the process conditions of temperature and zinc chloride concentration could be used to manipulate the surface area and porosity of the carbons to produce microporous, mesoporous and mixed microporous/mesoporous activated carbons. The physically activated carbons were found to be a mixture of Type I and Type IV carbons and the chemically activated carbons were found to be mainly Type I carbons. The development of surface morphology of physically and chemically activated carbons observed via scanning electron microscopy showed that physical activation produced activated carbons with a nodular and pitted surface morphology whereas activated carbons produced through chemical activation had a smooth surface morphology. Transmission electron microscopy analysis could identify mesopore structures in the physically activated carbon and microporous structures in the chemically activated carbons

  20. The effect of sports activities in children and adolescents on the calcaneus - an investigation with quantitative ultrasound

    International Nuclear Information System (INIS)

    Mentzel, H.J.; Malich, A.; Boettcher, J.; Vogt, S.; Kaiser, W.A.; Wuensche, K.

    2005-01-01

    Purpose: To determine whether quantitative ultrasound (QUS) parameters speed of sound (SOS) and broadband ultrasound attenuation (BUA) on the calcaneus are different between athletic children and a reference population. Patients and Methods: From a college of physical education, 177 children and adolescents (121 boys and 56 girls, age range from 11 to 18 years) were included in this study. QUS was performed on the calcaneus using the Sahara trademark device (Hologic, USA). SOS and BUA were estimated. Regional reference values of 3299 children were used to determine significant differences between athletes and reference population. The influence of activity level, age, height, and weight was estimated using correlation analysis. Results: Sportsmen showed significant (p<0.05) higher values of the QUS parameters (SOS 1581.1 m/s; BUA 69.7 dB/MHz) compared to the reference data (SOS 1563.9 m/s; BUA 64.2 dB/MHz). Significant correlation was observed between BUA and the level of activity, age, weight, and height (p<0.01) and between SOS and weight and height (p<0.05). In the group of soccer players and athletes, significant correlation was found between BUA vs. age and BUA vs. weight (p<0.05). Furthermore, significant correlation was observed between BUA vs. age and weight in Judokas and Wrestlers. For the level of activity, a significant correlation to BUA was only found in the group of Judokas and Wrestlers (p<0.01). Conclusion: An increase in quantitative ultrasound parameters on the calcaneus occurs in children and adolescents with increased physical activity. (orig.)

  1. Molecular descriptor subset selection in theoretical peptide quantitative structure-retention relationship model development using nature-inspired optimization algorithms.

    Science.gov (United States)

    Žuvela, Petar; Liu, J Jay; Macur, Katarzyna; Bączek, Tomasz

    2015-10-06

    In this work, performance of five nature-inspired optimization algorithms, genetic algorithm (GA), particle swarm optimization (PSO), artificial bee colony (ABC), firefly algorithm (FA), and flower pollination algorithm (FPA), was compared in molecular descriptor selection for development of quantitative structure-retention relationship (QSRR) models for 83 peptides that originate from eight model proteins. The matrix with 423 descriptors was used as input, and QSRR models based on selected descriptors were built using partial least squares (PLS), whereas root mean square error of prediction (RMSEP) was used as a fitness function for their selection. Three performance criteria, prediction accuracy, computational cost, and the number of selected descriptors, were used to evaluate the developed QSRR models. The results show that all five variable selection methods outperform interval PLS (iPLS), sparse PLS (sPLS), and the full PLS model, whereas GA is superior because of its lowest computational cost and higher accuracy (RMSEP of 5.534%) with a smaller number of variables (nine descriptors). The GA-QSRR model was validated initially through Y-randomization. In addition, it was successfully validated with an external testing set out of 102 peptides originating from Bacillus subtilis proteomes (RMSEP of 22.030%). Its applicability domain was defined, from which it was evident that the developed GA-QSRR exhibited strong robustness. All the sources of the model's error were identified, thus allowing for further application of the developed methodology in proteomics.

  2. Quantitative FLIM-FRET Microscopy to Monitor Nanoscale Chromatin Compaction In Vivo Reveals Structural Roles of Condensin Complexes

    Directory of Open Access Journals (Sweden)

    David Llères

    2017-02-01

    Full Text Available How metazoan genomes are structured at the nanoscale in living cells and tissues remains unknown. Here, we adapted a quantitative FRET (Förster resonance energy transfer-based fluorescence lifetime imaging microscopy (FLIM approach to assay nanoscale chromatin compaction in living organisms. Caenorhabditis elegans was chosen as a model system. By measuring FRET between histone-tagged fluorescent proteins, we visualized distinct chromosomal regions and quantified the different levels of nanoscale compaction in meiotic cells. Using RNAi and repetitive extrachromosomal array approaches, we defined the heterochromatin state and showed that its architecture presents a nanoscale-compacted organization controlled by Heterochromatin Protein-1 (HP1 and SETDB1 H3-lysine-9 methyltransferase homologs in vivo. Next, we functionally explored condensin complexes. We found that condensin I and condensin II are essential for heterochromatin compaction and that condensin I additionally controls lowly compacted regions. Our data show that, in living animals, nanoscale chromatin compaction is controlled not only by histone modifiers and readers but also by condensin complexes.

  3. 2D Quantitative Structure-Property Relationship Study of Mycotoxins by Multiple Linear Regression and Support Vector Machine

    Directory of Open Access Journals (Sweden)

    Fereshteh Shiri

    2010-08-01

    Full Text Available In the present work, support vector machines (SVMs and multiple linear regression (MLR techniques were used for quantitative structure–property relationship (QSPR studies of retention time (tR in standardized liquid chromatography–UV–mass spectrometry of 67 mycotoxins (aflatoxins, trichothecenes, roquefortines and ochratoxins based on molecular descriptors calculated from the optimized 3D structures. By applying missing value, zero and multicollinearity tests with a cutoff value of 0.95, and genetic algorithm method of variable selection, the most relevant descriptors were selected to build QSPR models. MLRand SVMs methods were employed to build QSPR models. The robustness of the QSPR models was characterized by the statistical validation and applicability domain (AD. The prediction results from the MLR and SVM models are in good agreement with the experimental values. The correlation and predictability measure by r2 and q2 are 0.931 and 0.932, repectively, for SVM and 0.923 and 0.915, respectively, for MLR. The applicability domain of the model was investigated using William’s plot. The effects of different descriptors on the retention times are described.

  4. Wireless sensor networks for active vibration control in automobile structures

    International Nuclear Information System (INIS)

    Mieyeville, Fabien; Navarro, David; Du, Wan; Ichchou, Mohamed; Scorletti, Gérard

    2012-01-01

    Wireless sensor networks (WSNs) are nowadays widely used in monitoring and tracking applications. This paper presents the feasibility of using WSNs in active vibration control strategies. The method employed here involves active-structural acoustic control using piezoelectric sensors distributed on a car structure. This system aims at being merged with a WSN whose head node collects data and processes control laws so as to command piezoelectric actuators wisely placed on the structure. We will study the feasibility of implementing WSNs in active vibration control and introduce a complete design methodology to optimize hardware/software and control law synergy in mechatronic systems. A design space exploration will be conducted so as to identify the best WSN platform and the resulting impact on control. (paper)

  5. The effects of physical activity on brain structure

    Directory of Open Access Journals (Sweden)

    Adam eThomas

    2012-03-01

    Full Text Available Aerobic activity is a powerful stimulus for improving mental health and for generating structural changes in the brain. We review the literature documenting these structural changes and explore exactly where in the brain these changes occur as well as the underlying substrates of the changes including neural, glial, and vasculature components. Aerobic activity has been shown to produce different types of changes in the brain. The presence of novel experiences or learning is an especially important component in how these changes are manifest. We also discuss the distinct time courses of structural brain changes with both aerobic activity and learning as well as how these effects might differ in diseased and elderly groups.

  6. In silico prediction of nematic transition temperature for liquid crystals using quantitative structure-property relationship approaches.

    Science.gov (United States)

    Fatemi, Mohammad Hossein; Ghorbanzad'e, Mehdi

    2009-11-01

    Quantitative structure-property relationship models for the prediction of the nematic transition temperature (T (N)) were developed by using multilinear regression analysis and a feedforward artificial neural network (ANN). A collection of 42 thermotropic liquid crystals was chosen as the data set. The data set was divided into three sets: for training, and an internal and external test set. Training and internal test sets were used for ANN model development, and the external test set was used for evaluation of the predictive power of the model. In order to build the models, a set of six descriptors were selected by the best multilinear regression procedure of the CODESSA program. These descriptors were: atomic charge weighted partial negatively charged surface area, relative negative charged surface area, polarity parameter/square distance, minimum most negative atomic partial charge, molecular volume, and the A component of moment of inertia, which encode geometrical and electronic characteristics of molecules. These descriptors were used as inputs to ANN. The optimized ANN model had 6:6:1 topology. The standard errors in the calculation of T (N) for the training, internal, and external test sets using the ANN model were 1.012, 4.910, and 4.070, respectively. To further evaluate the ANN model, a crossvalidation test was performed, which produced the statistic Q (2) = 0.9796 and standard deviation of 2.67 based on predicted residual sum of square. Also, the diversity test was performed to ensure the model's stability and prove its predictive capability. The obtained results reveal the suitability of ANN for the prediction of T (N) for liquid crystals using molecular structural descriptors.

  7. Many Activities, One Structure: Functional Plasticity of Ribozyme Folds

    Directory of Open Access Journals (Sweden)

    Matthew W.L. Lau

    2016-11-01

    Full Text Available Catalytic RNAs, or ribozymes, are involved in a number of essential biological processes, such as replication of RNA genomes and mobile genetic elements, RNA splicing, translation, and RNA degradation. The function of ribozymes requires the formation of active sites decorated with RNA functional groups within defined three-dimensional (3D structures. The genotype (sequence of RNAs ultimately determines what 3D structures they adopt (as a function of their environmental conditions. These 3D structures, in turn, give rise to biochemical activity, which can further elaborate them by catalytic rearrangements or association with other molecules. The fitness landscape of a non-periodic linear polymer, such as RNA, relates its primary structure to a phenotype. Two major challenges in the analysis of ribozymes is to map all possible genotypes to their corresponding catalytic activity (that is, to determine their fitness landscape experimentally, and to understand whether their genotypes and three-dimensional structures can support multiple different catalytic functions. Recently, the combined results of experiments that employ in vitro evolution methods, high-throughput sequencing and crystallographic structure determination have hinted at answers to these two questions: while the fitness landscape of ribozymes is rugged, meaning that their catalytic activity cannot be optimized by a smooth trajectory in sequence space, once an RNA achieves a stable three-dimensional fold, it can be endowed with distinctly different biochemical activities through small changes in genotype. This functional plasticity of highly structured RNAs may be particularly advantageous for the adaptation of organisms to drastic changes in selective pressure, or for the development of new biotechnological tools.

  8. Quantitation of the degree of osteoporosis by measure of total-body calcium employing neutron activation

    International Nuclear Information System (INIS)

    Cohn, S.H.; Zanzi, I.; Vaswani, A.; Wallach, S.; Aloia, J.; Ellis, K.J.

    1975-01-01

    Two techniques for measuring the amount of Ca in the total skeleton were employed: total-body neutron activation analysis (TBNAA) and the determination of the mineral content of a bone of the appendicular skeleton (absorptiometric measurement of the radius, BMC). (U.S.)

  9. Quantitation of microbicidal activity of mononuclear phagocytes: an in vitro technique.

    Directory of Open Access Journals (Sweden)

    Rege N

    1993-01-01

    Full Text Available An in vitro assay technique was set up to determine the phagocytic and microbicidal activity of a monocyte-macrophage cell line using Candida species as test organisms. The norms were determined for the activity of peritoneal macrophages of rats (24.69 +/- 2.6% phagocytosis and 35.4 +/- 5.22% ICK and human (27.89 +/- 3.63% phagocytosis and 50.91 +/- 6.3% ICK. The assay technique was used to test the degree of activation of macrophages induced by metronidazole, Tinospora cordifolia and Asparaqus racemousus and to compare their effects with a standard immunomodulator muramyl-dipeptide. All the three test agents increased the phagocytic and killing capacity of macrophages in a dose dependent manner upto a certain dose, beyond which either these activities were found to have plateaued or decreased. The optimal doses for MDP, Metronidazole, Asparagus racemosus and Tinospora cordifolia were found to be 100 micrograms, 300 mg/kg, 200 mg/kg and 100 mg/kg respectively. Patients with cirrhosis were screened for defects in monocyte function. The depressed monocyte function (20.58 +/- 5% phago and 41.24 +/- 12.19% ICK; P < 0.05 was observed indicating a compromised host defense. The utility of this candidicidal assay in experimental and clinical studies is discussed.

  10. Quantitative Analyses of Force-Induced Amyloid Formation in Candida albicans Als5p: Activation by Standard Laboratory Procedures.

    Directory of Open Access Journals (Sweden)

    Cho X J Chan

    Full Text Available Candida albicans adhesins have amyloid-forming sequences. In Als5p, these amyloid sequences cluster cell surface adhesins to create high avidity surface adhesion nanodomains. Such nanodomains form after force is applied to the cell surface by atomic force microscopy or laminar flow. Here we report centrifuging and resuspending S. cerevisiae cells expressing Als5p led to 1.7-fold increase in initial rate of adhesion to ligand coated beads. Furthermore, mechanical stress from vortex-mixing of Als5p cells or C. albicans cells also induced additional formation of amyloid nanodomains and consequent activation of adhesion. Vortex-mixing for 60 seconds increased the initial rate of adhesion 1.6-fold. The effects of vortex-mixing were replicated in heat-killed cells as well. Activation was accompanied by increases in thioflavin T cell surface fluorescence measured by flow cytometry or by confocal microscopy. There was no adhesion activation in cells expressing amyloid-impaired Als5pV326N or in cells incubated with inhibitory concentrations of anti-amyloid dyes. Together these results demonstrated the activation of cell surface amyloid nanodomains in yeast expressing Als adhesins, and further delineate the forces that can activate adhesion in vivo. Consequently there is quantitative support for the hypothesis that amyloid forming adhesins act as both force sensors and effectors.

  11. Quantitative analysis of the effect of climate change and human activities on runoff in the Liujiang River Basin

    Science.gov (United States)

    LI, X.

    2017-12-01

    Abstract: As human basic and strategic natural resources, Water resources have received an unprecedented challenge under the impacts of global climate change. Analyzing the variation characteristics of runoff and the effect of climate change and human activities on runoff could provide the basis for the reasonable utilization and management of water resources. Taking the Liujiang River Basin as the research object, the discharge data of hydrological station and meteorological data at 24 meteorological stations in the Guangxi Province as the basis, the variation characteristics of runoff and precipitation in the Liujiang River Basin was analyzed, and the quantitatively effect of climate change and human activities on runoff was proposed. The results showed that runoff and precipitation in the Liujiang River Basin had an increasing trend from 1964 to 2006. Using the method of accumulative anomaly and the orderly cluster method, the runoff series was divided into base period and change period. BP - ANN model and sensitivity coefficient method were used for quantifying the influences of climate change and human activities on runoff. We found that the most important factor which caused an increase trend of discharges in the Liujiang River Basin was precipitation. Human activities were also important factors which influenced the intra-annual distribution of runoff. Precipitation had a more sensitive influence to runoff variation than potential evaporation in the Liujiang River Basin. Key words: Liujiang River Basin, climate change, human activities, BP-ANN, sensitivity coefficient method

  12. Aspartate and glutamate mimetic structures in biologically active compounds.

    Science.gov (United States)

    Stefanic, Peter; Dolenc, Marija Sollner

    2004-04-01

    Glutamate and aspartate are frequently recognized as key structural elements for the biological activity of natural peptides and synthetic compounds. The acidic side-chain functionality of both the amino acids provides the basis for the ionic interaction and subsequent molecular recognition by specific receptor sites that results in the regulation of physiological or pathophysiological processes in the organism. In the development of new biologically active compounds that possess the ability to modulate these processes, compounds offering the same type of interactions are being designed. Thus, using a peptidomimetic design approach, glutamate and aspartate mimetics are incorporated into the structure of final biologically active compounds. This review covers different bioisosteric replacements of carboxylic acid alone, as well as mimetics of the whole amino acid structure. Amino acid analogs presented include those with different distances between anionic moieties, and analogs with additional functional groups that result in conformational restriction or alternative interaction sites. The article also provides an overview of different cyclic structures, including various cycloalkane, bicyclic and heterocyclic analogs, that lead to conformational restriction. Higher di- and tripeptide mimetics in which carboxylic acid functionality is incorporated into larger molecules are also reviewed. In addition to the mimetic structures presented, emphasis in this article is placed on their steric and electronic properties. These mimetics constitute a useful pool of fragments in the design of new biologically active compounds, particularly in the field of RGD mimetics and excitatory amino acid agonists and antagonists.

  13. The sequential structure of brain activation predicts skill.

    Science.gov (United States)

    Anderson, John R; Bothell, Daniel; Fincham, Jon M; Moon, Jungaa

    2016-01-29

    In an fMRI study, participants were trained to play a complex video game. They were scanned early and then again after substantial practice. While better players showed greater activation in one region (right dorsal striatum) their relative skill was better diagnosed by considering the sequential structure of whole brain activation. Using a cognitive model that played this game, we extracted a characterization of the mental states that are involved in playing a game and the statistical structure of the transitions among these states. There was a strong correspondence between this measure of sequential structure and the skill of different players. Using multi-voxel pattern analysis, it was possible to recognize, with relatively high accuracy, the cognitive states participants were in during particular scans. We used the sequential structure of these activation-recognized states to predict the skill of individual players. These findings indicate that important features about information-processing strategies can be identified from a model-based analysis of the sequential structure of brain activation. Copyright © 2015 Elsevier Ltd. All rights reserved.

  14. Exploratory Topology Modelling of Form-Active Hybrid Structures

    DEFF Research Database (Denmark)

    Holden Deleuran, Anders; Pauly, Mark; Tamke, Martin

    2016-01-01

    The development of novel form-active hybrid structures (FAHS) is impeded by a lack of modelling tools that allow for exploratory topology modelling of shaped assemblies. We present a flexible and real-time computational design modelling pipeline developed for the exploratory modelling of FAHS...... that enables designers and engineers to iteratively construct and manipulate form-active hybrid assembly topology on the fly. The pipeline implements Kangaroo2's projection-based methods for modelling hybrid structures consisting of slender beams and cable networks. A selection of design modelling sketches...

  15. Synthesis, crystal structure and biological activity of novel diester cyclophanes

    International Nuclear Information System (INIS)

    Zhang, Pengfei; Yang, Bingqin; Fang, Xianwen; Cheng, Zhao; Yang, Meipan

    2012-01-01

    A series of novel diester cyclophanes was synthesized by esterification of 1,2-benzenedicarbonyl chloride with eight different diols under high dilution conditions. The structures of the compounds were verified by elemental analysis, 1 H nuclear magnetic resonance (NMR), IR spectroscopy and high resolution mass spectrometry (HRMS). The crystal structures of two compounds were characterized by single crystal X-ray diffractometry (XRD). All the new cyclophanes were evaluated for biological activities and the results showed that some of these compounds have low antibacterial or antifungal activities (author)

  16. Synthesis, crystal structure and biological activity of novel diester cyclophanes

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Pengfei; Yang, Bingqin; Fang, Xianwen; Cheng, Zhao; Yang, Meipan, E-mail: yangbq@nwu.edu.cn [Department of Chemistry, Key Laboratory of Synthetic and Natural Functional Molecule Chemistry, Northwest University, Shaanxi (China)

    2012-10-15

    A series of novel diester cyclophanes was synthesized by esterification of 1,2-benzenedicarbonyl chloride with eight different diols under high dilution conditions. The structures of the compounds were verified by elemental analysis, {sup 1}H nuclear magnetic resonance (NMR), IR spectroscopy and high resolution mass spectrometry (HRMS). The crystal structures of two compounds were characterized by single crystal X-ray diffractometry (XRD). All the new cyclophanes were evaluated for biological activities and the results showed that some of these compounds have low antibacterial or antifungal activities (author)

  17. Active inflatable auxetic honeycomb structural concept for morphing wingtips

    International Nuclear Information System (INIS)

    Sun, Jian; Leng, Jinsong; Gao, Hongliang; Liu, Yanju; Scarpa, Fabrizio; Lira, Cristian

    2014-01-01

    This paper describes a new concept of an active honeycomb structure for morphing wingtip applications based on tubular inflatable systems and an auxetic cellular structure. A work-energy model to predict the output honeycomb displacement versus input pressure is developed together with a finite element formulation, and the results are compared with the data obtained from a small-scale example of an active honeycomb. An analysis of the hysteresis associated with multiple cyclic loading is also provided, and design considerations for a larger-scale wingtip demonstrator are made. (paper)

  18. Shaping inhibition: activity dependent structural plasticity of GABAergic synapses

    Directory of Open Access Journals (Sweden)

    Carmen E Flores

    2014-10-01

    Full Text Available Inhibitory transmission through the neurotransmitter Ɣ-aminobutyric acid (GABA shapes network activity in the mammalian cerebral cortex by filtering synaptic incoming information and dictating the activity of principal cells. The incredibly diverse population of cortical neurons that use GABA as neurotransmitter shows an equally diverse range of mechanisms that regulate changes in the strength of GABAergic synaptic transmission and allow them to dynamically follow and command the activity of neuronal ensembles. Similarly to glutamatergic synaptic transmission, activity-dependent functional changes in inhibitory neurotransmission are accompanied by alterations in GABAergic synapse structure that range from morphological reorganization of postsynaptic density to de novo formation and elimination of inhibitory contacts. Here we review several aspects of structural plasticity of inhibitory synapses, including its induction by different forms of neuronal activity, behavioral and sensory experience and the molecular mechanisms and signaling pathways involved. We discuss the functional consequences of GABAergic synapse structural plasticity for information processing and memory formation in view of the heterogenous nature of the structural plasticity phenomena affecting inhibitory synapses impinging on somatic and dendritic compartments of cortical and hippocampal neurons.

  19. The effect of leverage and/or influential on structure-activity relationships.

    Science.gov (United States)

    Bolboacă, Sorana D; Jäntschi, Lorentz

    2013-05-01

    In the spirit of reporting valid and reliable Quantitative Structure-Activity Relationship (QSAR) models, the aim of our research was to assess how the leverage (analysis with Hat matrix, h(i)) and the influential (analysis with Cook's distance, D(i)) of QSAR models may reflect the models reliability and their characteristics. The datasets included in this research were collected from previously published papers. Seven datasets which accomplished the imposed inclusion criteria were analyzed. Three models were obtained for each dataset (full-model, h(i)-model and D(i)-model) and several statistical validation criteria were applied to the models. In 5 out of 7 sets the correlation coefficient increased when compounds with either h(i) or D(i) higher than the threshold were removed. Withdrawn compounds varied from 2 to 4 for h(i)-models and from 1 to 13 for D(i)-models. Validation statistics showed that D(i)-models possess systematically better agreement than both full-models and h(i)-models. Removal of influential compounds from training set significantly improves the model and is recommended to be conducted in the process of quantitative structure-activity relationships developing. Cook's distance approach should be combined with hat matrix analysis in order to identify the compounds candidates for removal.

  20. Recent Advances in Marine Algae Polysaccharides: Isolation, Structure, and Activities.

    Science.gov (United States)

    Xu, Shu-Ying; Huang, Xuesong; Cheong, Kit-Leong

    2017-12-13

    Marine algae have attracted a great deal of interest as excellent sources of nutrients. Polysaccharides are the main components in marine algae, hence a great deal of attention has been directed at isolation and characterization of marine algae polysaccharides because of their numerous health benefits. In this review, extraction and purification approaches and chemico-physical properties of marine algae polysaccharides (MAPs) are summarized. The biological activities, which include immunomodulatory, antitumor, antiviral, antioxidant, and hypolipidemic, are also discussed. Additionally, structure-function relationships are analyzed and summarized. MAPs' biological activities are closely correlated with their monosaccharide composition, molecular weights, linkage types, and chain conformation. In order to promote further exploitation and utilization of polysaccharides from marine algae for functional food and pharmaceutical areas, high efficiency, and low-cost polysaccharide extraction and purification methods, quality control, structure-function activity relationships, and specific mechanisms of MAPs activation need to be extensively investigated.

  1. Structural complexities in the active layers of organic electronics.

    Science.gov (United States)

    Lee, Stephanie S; Loo, Yueh-Lin

    2010-01-01

    The field of organic electronics has progressed rapidly in recent years. However, understanding the direct structure-function relationships between the morphology in electrically active layers and the performance of devices composed of these materials has proven difficult. The morphology of active layers in organic electronics is inherently complex, with heterogeneities existing across multiple length scales, from subnanometer to micron and millimeter range. A major challenge still facing the organic electronics community is understanding how the morphology across all of the length scales in active layers collectively determines the device performance of organic electronics. In this review we highlight experiments that have contributed to the elucidation of structure-function relationships in organic electronics and also point to areas in which knowledge of such relationships is still lacking. Such knowledge will lead to the ability to select active materials on the basis of their inherent properties for the fabrication of devices with prespecified characteristics.

  2. QUANTITATIVE STUDY ON THE INVOLVEMENT OF BRICOLAGE COMPANIES IN SOCIAL RESPONSIBILITY ACTIVITIES

    Directory of Open Access Journals (Sweden)

    Mihai-Cosmin FANARU

    2016-07-01

    Full Text Available The main purpose of this paper is to analyze the influence of social responsibility actions of the main bricolage companies doing business in Romania on their value, and mutually the impact these activities have on various social sectors. CSR (Corporate Social Responsibility is a concept related to the contribution that companies need to have to the development of modern society. Over time, this contribution has been theorized by many different schools of thought. "Responsible" initiatives of companies have been named by a variety of terms: corporate citizenship, corporate philanthropy, corporate societal marketing, community affairs, community development etc. Consequently, currently, to demonstrate that it is "socially responsible", a company must understand the principles of CSR that are internationally promoted and regularly report about the integration of these principles in its activities.

  3. Quantitative analysis and automation of CaF2 ore flotation via neutronic activation

    International Nuclear Information System (INIS)

    Reggiani, F.; Garagnani, A.; Lembo, L.; Muntoni, C.

    1992-01-01

    The aim of the project was to prove the operative feasibility of an 'one line analysis' based on nuclear activation using 14 MeV neutrons. This on line analysis method was to be used to automate control of the flotation process for ores containing mostly fluorspar. The thermoluminescence technique was also forecast as a subsidiary method in those points of the flotation cycle where less precision is acceptable. (author). 11 figs., 4 tabs

  4. Quantitative evaluation of blood elements by neutron activation analysis in mice immunized with Bothrops snake venoms

    International Nuclear Information System (INIS)

    Zamboni, C.B.; Metairon, S.; Suzuki, M.F.; Furtado, M.F.; Sant'Anna, O.A.; Tambourgi, D.V.

    2009-01-01

    Mice genetically selected for high antibody responsiveness (HIII) were immunized against different Bothrops species snake venoms from distinct region of Brazil. The Neutron Activation Analysis technique was used to evaluate the whole blood concentrations of elements of clinical relevance [Ca, Cl, K, Mg and Na] in order to establish a potential correlation between antibody response and blood constituents after Bothrops venom administration for clinical screening of envenomed patients. (author)

  5. Whole-body profile scanner for in vivo quantitative activity measurement

    International Nuclear Information System (INIS)

    Bergmann, H.

    1978-01-01

    A whole-body profile scanner has been developed by fitting parallel slit collimators to a shadow shield whole-body counter. Sensitivity, uniformity and resolution measurements were performed using a number of different counting conditions. It is shown that improved accuracy of activity measurements is obtained by using a wide window counting technique for low and medium energy gamma emitters (99m Tc, 131 I), whereas a photopeak window should be used for high energy gamma emitters (47 Ca). Due to the finite spatial resolution of the system a systematic error in evaluating regional activities from the counting rate profile occurs which is characterized by a spatial spillover factor. The spatial spillover factor is measured and is subsequently used to calculate the error on basis of a simple model. It is shown that only small errors are caused by spatial spillover when the length of a region is at least three times the full width half maximum of the point spread function. Applying the above mentioned simple rules it is concluded that profile scanning is a sensitive and accurate technique for activity measurements in vivo. Two examples of clinical applications (measurement of bone accretion rates of calcium and Tc-pyrophosphate, regional radioiodine retention in patients with thyroid carcinoma) and a review of the papers on profile scanning demonstrate the types of investigations in which profile scanning is superior to alternative techniques. (author)

  6. The Effects of Structured Physical Activity Program on Social Interaction and Communication for Children with Autism.

    Science.gov (United States)

    Zhao, Mengxian; Chen, Shihui

    2018-01-01

    The purpose of this study was to investigate the effects of structured physical activity program on social interaction and communication of children with autism spectrum disorder (ASD). Fifty children with ASD from a special school were randomly divided into experimental and control groups. 25 children with ASD were placed in the experimental group, and the other 25 children as the control group participated in regular physical activity. A total of forty-one participants completed the study. A 12-week structured physical activity program was implemented with a total of 24 exercise sessions targeting social interaction and communication of children with ASD, and a quasi-experimental design was used for this study. Data were collected using quantitative and qualitative instruments. SSIS and ABLLS-R results showed that an overall improvement in social skills and social interaction for the experimental group across interim and posttests, F = 8.425, p = 0.001 ( p social interaction, and self-control subdomains ( p 0.005). The study concluded that the special structured physical activity program positively influenced social interaction and communication skills of children with ASD, especially in social skills, communication, prompt response, and frequency of expression.

  7. The Effects of Structured Physical Activity Program on Social Interaction and Communication for Children with Autism

    Science.gov (United States)

    Zhao, Mengxian

    2018-01-01

    The purpose of this study was to investigate the effects of structured physical activity program on social interaction and communication of children with autism spectrum disorder (ASD). Fifty children with ASD from a special school were randomly divided into experimental and control groups. 25 children with ASD were placed in the experimental group, and the other 25 children as the control group participated in regular physical activity. A total of forty-one participants completed the study. A 12-week structured physical activity program was implemented with a total of 24 exercise sessions targeting social interaction and communication of children with ASD, and a quasi-experimental design was used for this study. Data were collected using quantitative and qualitative instruments. SSIS and ABLLS-R results showed that an overall improvement in social skills and social interaction for the experimental group across interim and posttests, F = 8.425, p = 0.001 (p social interaction, and self-control subdomains (p 0.005). The study concluded that the special structured physical activity program positively influenced social interaction and communication skills of children with ASD, especially in social skills, communication, prompt response, and frequency of expression. PMID:29568743

  8. The Effects of Structured Physical Activity Program on Social Interaction and Communication for Children with Autism

    Directory of Open Access Journals (Sweden)

    Mengxian Zhao

    2018-01-01

    Full Text Available The purpose of this study was to investigate the effects of structured physical activity program on social interaction and communication of children with autism spectrum disorder (ASD. Fifty children with ASD from a special school were randomly divided into experimental and control groups. 25 children with ASD were placed in the experimental group, and the other 25 children as the control group participated in regular physical activity. A total of forty-one participants completed the study. A 12-week structured physical activity program was implemented with a total of 24 exercise sessions targeting social interaction and communication of children with ASD, and a quasi-experimental design was used for this study. Data were collected using quantitative and qualitative instruments. SSIS and ABLLS-R results showed that an overall improvement in social skills and social interaction for the experimental group across interim and posttests, F=8.425, p=0.001 (p0.005. The study concluded that the special structured physical activity program positively influenced social interaction and communication skills of children with ASD, especially in social skills, communication, prompt response, and frequency of expression.

  9. Chemical Structure-Biological Activity Models for Pharmacophores’ 3D-Interactions

    Directory of Open Access Journals (Sweden)

    Mihai V. Putz

    2016-07-01

    Full Text Available Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding and quantitative (for predicting mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD as the revived precursor for comparative molecular field analyses (CoMFA and comparative molecular similarity indices analysis (CoMSIA; all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy-methyl]-6-(phenylthiothymine congeners’ (HEPT ligands antiviral activity against Human Immunodeficiency Virus of first type (HIV-1 and new pharmacophores in treating severe genetic disorders (like depression and psychosis, respectively, all involving 3D pharmacophore interactions.

  10. 3-alkyl fentanyl analogues: Structure-activity-relationship study

    OpenAIRE

    Vučković, Sonja; Savić-Vujović, Katarina; Srebro, Dragana; Ivanović, Milovan; Došen-Mićović, Ljiljana; Stojanović, Radan; Prostran, Milica

    2012-01-01

    Introduction. Fentanyl belongs to 4-anilidopiperidine class of synthetic opioid analgesics. It is characterized by high potency, rapid onset and short duration of action. A large number of fentanyl analogues have been synthesized so far, both to establish the structure-activity-relationship (SAR) and to find novel, clinically useful analgesic drugs. Objective. In this study, newly synthesized 3-alkyl fentanyl analogues were examined for analgesic activity and compared with fentanyl. Methods. ...

  11. Induced activity in accelerator structures, air and water

    CERN Document Server

    Stevenson, Graham Roger

    2001-01-01

    A summary is given of several 'rules of thumb' which can be used to predict the formation and decay of radionuclides in the structure of accelerators together with the dose rates from the induced radioactivity. Models are also given for the activation of gases (air of the accelerator vault) and liquids (in particular cooling water), together with their transport front the activation region to the release point. (18 refs).

  12. Induced activity in accelerator structures, air and water

    International Nuclear Information System (INIS)

    Stevenson, G.R.

    2001-01-01

    A summary is given of several 'rules of thumb' which can be used to predict the formation and decay of radionuclides in the structure of accelerators together with the dose rates from the induced radioactivity. Models are also given for the activation of gases (air of the accelerator vault) and liquids (in particular cooling water), together with their transport from the activation region to the release point. (author)

  13. Antileishmanial chalcones: statistical design, synthesis, and three-dimensional quantitative structure-activity relationship analysis

    DEFF Research Database (Denmark)

    Nielsen, S F; Christensen, S B; Cruciani, G

    1998-01-01

    of high quality (lymphocyte-suppressing model, R2 = 0. 90, Q2 = 0.80; antileishmanial model, R2 = 0.73, Q2 = 0.63). The coefficient plots indicate that steric interactions between the chalcones and the target are of major importance for the potencies of the compounds. A comparison of the coefficient plots......) of the compounds for the training sets and 9 compounds as an external validation set were performed by using the GRID/GOLPE methodology. The Smart Region Definition procedure with subsequent region selection as implemented in GOLPE reduced the number of variables to approximately 1300 yielding 3D-QSAR models...

  14. Quantitative structure activity relationship and risk analysis of some pesticides in the goat milk

    OpenAIRE

    Muhammad, Faqir; Awais, Mian Muhammad; Akhtar, Masood; Anwar, Muhammad Irfan

    2013-01-01

    The detection and quantification of different pesticides in the goat milk samples collected from different localities of Faisalabad, Pakistan was performed by HPLC using solid phase microextraction. The analysis showed that about 50% milk samples were contaminated with pesticides. The mean+/-SEM levels (ppm) of cyhalothrin, endosulfan, chlorpyrifos and cypermethrin were 0.34+/-0.007, 0.063+/-0.002, 0.034+/-0.002 and 0.092+/-0.002, respectively; whereas, methyl parathion was not detected in an...

  15. Structure and pozzolanic activity of calcined coal gangue during the process of mechanical activation

    Energy Technology Data Exchange (ETDEWEB)

    Wei Guo; Dongxu Li; Jianhua Chen; Nanru Yang [Yancheng Institute of Technology, Yancheng (China). Department of Material Engineering

    2009-04-15

    On the basis of analyzing coal gangue's chemical and mineral compositions, the structure change of coal gangue during the mechanical activation was investigated by XRD, FTIR, NMR, and the mechanical strength of the cement doped coal gangue with various specific surface area was tested. The experimental results indicate that the lattice structure of metakaolin in coal gangue samples calcined at 700{sup o}C disorganizes gradually and becomes disordered, and the lattice structure of {alpha}-quartz is distorted slightly. The pozzolanic activity of the coal gangue increases obviously with its structural disorganization.

  16. Quantitative cell signalling analysis reveals down-regulation of MAPK pathway activation in colorectal cancer.

    LENUS (Irish Health Repository)

    Gulmann, Christian

    2009-08-01

    Mitogen-activated protein kinases (MAPK) are considered to play significant roles in colonic carcinogenesis and kinase inhibitor therapy has been proposed as a potential tool in the treatment of this disease. Reverse-phase microarray assays using phospho-specific antibodies can directly measure levels of phosphorylated protein isoforms. In the current study, samples from 35 cases of untreated colorectal cancer colectomies were laser capture-microdissected to isolate epithelium and stroma from cancer as well as normal (i.e. uninvolved) mucosa. Lysates generated from these four tissue types were spotted onto reverse-phase protein microarrays and probed with a panel of antibodies to ERK, p-ERK, p38, p-p38, p-JNK, MEK and p-MEK. Whereas total protein levels were unchanged, or slightly elevated (p38, p = 0.0025) in cancers, activated isoforms, including p-ERK, p-p38 and p-JNK, were decreased two- to four-fold in cancers compared with uninvolved mucosa (p < 0.0023 in all cases except for p-JNK in epithelium, where decrement was non-significant). This was backed up by western blotting. Dukes\\' stage B and C cancers displayed lower p-ERK and p-p38 expression than Dukes\\' stage A cancers, although this was not statistically significant. It is concluded that MAPK activity may be down-regulated in colorectal cancer and that further exploration of inhibitory therapy in this system should be carefully evaluated if this finding is confirmed in larger series.

  17. Subnanomole detection and quantitation of high specific activity 32P-nucleotides

    International Nuclear Information System (INIS)

    Coniglio, C.; Pappas, G.; Gill, W.J.; Kashdan, M.; Maniscalco, M.

    1991-01-01

    Microbore liquid chromatography utilizes conventional HPLC and ultraviolet detection principles to determine subnanomole mass quantities of biologically significant molecules. This system takes advantage of specifically designed microflow equipment to analyze ultraviolet absorbing species at the picomole range. 32P-labeled nucleotides are examples of compounds routinely used at picomole quantities that are extremely difficult to accurately quantify using standard mass measurement techniques. The procedure described in this paper has the capability of measuring nucleotides down to 10 pmol using commercially available microbore ultraviolet detection equipment. The technique can be used to accurately measure the specific activity of as little as 10 microCi of an aqueous 32P-nucleotide solution

  18. Quantitative radiological characterization of waste. Integration of gamma spectrometry and passive/active neutron assay

    Energy Technology Data Exchange (ETDEWEB)

    Simone, Gianluca; Mauro, Egidio; Gagliardi, Filippo; Gorello, Edoardo [Nucleco S.p.A., Rome (Italy)

    2016-06-15

    The radiological characterization of drums through Non-Destructive Assay (NDA) techniques commonly relies on gamma spectrometry. This paper introduces the procedure developed in Nucleco for the NDA radiological characterization of drums when the presence of Special Nuclear Material (SNM) is expected/observed. The procedure is based on the integration of a gamma spectrometry in SGS mode (Segmented Gamma Scanner) and a passive/active neutron assay. The application of this procedure is discussed on a real case of drums. The extension of the integration procedure to other gamma spectrometry systems is also discussed.

  19. Structure-activity relationship of CART peptide fragments

    Czech Academy of Sciences Publication Activity Database

    Maletínská, Lenka; Maixnerová, Jana; Hlaváček, Jan; Blokešová, Darja; Elbert, Tomáš; Šanda, Miloslav; Slaninová, Jiřina; Železná, Blanka

    2007-01-01

    Roč. 88, č. 4 (2007), s. 565 ISSN 0006-3525. [American Peptide Society Symposium /20./. 26.06.2007-30.06.2007, Montreal] Institutional research plan: CEZ:AV0Z40550506 Keywords : cocaine and amphetamine regulated transcript peptide * structure * activity Subject RIV: CE - Biochemistry

  20. Surface and interface electronic structure: Three year activity report

    International Nuclear Information System (INIS)

    Kevan, S.D.

    1992-01-01

    The 3-year activity report covers surface structure and phonon anomalies (surface reconstruction on W(001) and Mo(001), adsorbate lateral ordering, surface Fermi contours and phonon anomalies on Pt(111) and Pd(001)), adsorbate vibrational damping, charge transfer in momentum space: W(011)-K, surface states and resonances (relativistic effects ampersand computations, surface resonances)

  1. 75 FR 68809 - Agency Information Collection Activities: Importation Bond Structure

    Science.gov (United States)

    2010-11-09

    ... DEPARTMENT OF HOMELAND SECURITY U.S. Customs And Border Protection Agency Information Collection Activities: Importation Bond Structure AGENCY: U.S. Customs and Border Protection, Department of Homeland... collection: 1651-0050. SUMMARY: U.S. Customs and Border Protection (CBP) of the Department of Homeland...

  2. Recent Research and Application Activities on Structural Health ...

    African Journals Online (AJOL)

    ... newly constructed bridges, (2) research and development activities on smart sensors such as optical fiber sensors and piezo-electric sensors, (3) structural damage detection methods using measured data, and (4) a test road project for pavement design verification and enhancement by the Korea Highway Corporation.

  3. Quantitative ligand and receptor binding studies reveal the mechanism of interleukin-36 (IL-36) pathway activation.

    Science.gov (United States)

    Zhou, Li; Todorovic, Viktor; Kakavas, Steve; Sielaff, Bernhard; Medina, Limary; Wang, Leyu; Sadhukhan, Ramkrishna; Stockmann, Henning; Richardson, Paul L; DiGiammarino, Enrico; Sun, Chaohong; Scott, Victoria

    2018-01-12

    IL-36 cytokines signal through the IL-36 receptor (IL-36R) and a shared subunit, IL-1RAcP (IL-1 receptor accessory protein). The activation mechanism for the IL-36 pathway is proposed to be similar to that of IL-1 in that an IL-36R agonist (IL-36α, IL-36β, or IL-36γ) forms a binary complex with IL-36R, which then recruits IL-1RAcP. Recent studies have shown that IL-36R interacts with IL-1RAcP even in the absence of an agonist. To elucidate the IL-36 activation mechanism, we considered all possible binding events for IL-36 ligands/receptors and examined these events in direct binding assays. Our results indicated that the agonists bind the IL-36R extracellular domain with micromolar affinity but do not detectably bind IL-1RAcP. Using surface plasmon resonance (SPR), we found that IL-1RAcP also does not bind IL-36R when no agonist is present. In the presence of IL-36α, however, IL-1RAcP bound IL-36R strongly. These results suggested that the main pathway to the IL-36R·IL-36α·IL-1RAcP ternary complex is through the IL-36R·IL-36α binary complex, which recruits IL-1RAcP. We could not measure the binding affinity of IL-36R to IL-1RAcP directly, so we engineered a fragment crystallizable-linked construct to induce IL-36R·IL-1RAcP heterodimerization and predicted the binding affinity during a complete thermodynamic cycle to be 74 μm The SPR analysis also indicated that the IL-36R antagonist IL-36Ra binds IL-36R with higher affinity and a much slower off rate than the IL-36R agonists, shedding light on IL-36 pathway inhibition. Our results reveal the landscape of IL-36 ligand and receptor interactions, improving our understanding of IL-36 pathway activation and inhibition. © 2018 by The American Society for Biochemistry and Molecular Biology, Inc.

  4. Tragedy into policy: a quantitative study of nurses' attitudes toward patient advocacy activities.

    Science.gov (United States)

    Black, Lisa M

    2011-06-01

    In 2007 and 2008, 115 patients were found to be either certainly or presumptively infected with the hepatitis C virus through the reuse of contaminated medication vials at two southern Nevada endoscopy clinics. A subsequent joint investigation by federal and state agencies found multiple breaches of infection control protocols. There was also strong anecdotal evidence that among clinic staff, unsafe patient care conditions often went unreported because of a general fear of retaliation. At the request of the Nevada legislature's Legislative Committee on Health Care, a study was conducted to examine Nevada RNs' experiences with workplace attitudes toward patient advocacy activities. This article presents the study findings and reviews how one public health tragedy led to the creation of effective health care policy. A study questionnaire was developed and tested for reliability and validity. Questionnaires were then sent to an initial sample of 1,725 Nevada RNs, representing 10% of all RNs in the Nevada State Board of Nursing database with active licenses and current Nevada addresses. The response rate was modest at 33% (564 respondents). Of those who responded, 34% indicated that they'd been aware of a patient care condition that could have caused harm to a patient, yet hadn't reported it. The most common reasons given for nonreporting included fears of workplace retaliation (44%) and a belief that nothing would come of reports that were made (38%). The study findings underscore the need for a shift in organizational culture toward one that encourages clear and open communication when patient safety may be in jeopardy. These findings were ultimately used to support the passage of whistleblower protection legislation in Nevada. Las Vegas hepatitis C outbreak, patient advocacy, whistleblower.

  5. Sex-specific genetic effects in physical activity: results from a quantitative genetic analysis.

    Science.gov (United States)

    Diego, Vincent P; de Chaves, Raquel Nichele; Blangero, John; de Souza, Michele Caroline; Santos, Daniel; Gomes, Thayse Natacha; dos Santos, Fernanda Karina; Garganta, Rui; Katzmarzyk, Peter T; Maia, José A R

    2015-08-01

    The objective of this study is to present a model to estimate sex-specific genetic effects on physical activity (PA) levels and sedentary behaviour (SB) using three generation families. The sample consisted of 100 families covering three generations from Portugal. PA and SB were assessed via the International Physical Activity Questionnaire short form (IPAQ-SF). Sex-specific effects were assessed by genotype-by-sex interaction (GSI) models and sex-specific heritabilities. GSI effects and heterogeneity were tested in the residual environmental variance. SPSS 17 and SOLAR v. 4.1 were used in all computations. The genetic component for PA and SB domains varied from low to moderate (11% to 46%), when analyzing both genders combined. We found GSI effects for vigorous PA (p = 0.02) and time spent watching television (WT) (p < 0.001) that showed significantly higher additive genetic variance estimates in males. The heterogeneity in the residual environmental variance was significant for moderate PA (p = 0.02), vigorous PA (p = 0.006) and total PA (p = 0.001). Sex-specific heritability estimates were significantly higher in males only for WT, with a male-to-female difference in heritability of 42.5 (95% confidence interval: 6.4, 70.4). Low to moderate genetic effects on PA and SB traits were found. Results from the GSI model show that there are sex-specific effects in two phenotypes, VPA and WT with a stronger genetic influence in males.

  6. Active sensors for health monitoring of aging aerospace structures

    Science.gov (United States)

    Giurgiutiu, Victor; Redmond, James M.; Roach, Dennis P.; Rackow, Kirk

    2000-06-01

    A project to develop non-intrusive active sensors that can be applied on existing aging aerospace structures for monitoring the onset and progress of structural damage (fatigue cracks and corrosion) is presented. The state of the art in active sensors structural health monitoring and damage detection is reviewed. Methods based on (a) elastic wave propagation and (b) electro-mechanical (E/M) impedance technique are cited and briefly discussed. The instrumentation of these specimens with piezoelectric active sensors is illustrated. The main detection strategies (E/M impedance for local area detection and wave propagation for wide area interrogation) are discussed. The signal processing and damage interpretation algorithms are tuned to the specific structural interrogation method used. In the high frequency E/M impedance approach, pattern recognition methods are used to compare impedance signatures taken at various time intervals and to identify damage presence and progression from the change in these signatures. In the wave propagation approach, the acousto- ultrasonic methods identifying additional reflection generated from the damage site and changes in transmission velocity and phase are used. Both approaches benefit from the use of artificial intelligence neural networks algorithms that can extract damage features based on a learning process. Design and fabrication of a set of structural specimens representative of aging aerospace structures is presented. Three built-up specimens, (pristine, with cracks, and with corrosion damage) are used. The specimen instrumentation with active sensors fabricated at the University of South Carolina is illustrated. Preliminary results obtained with the E/M impedance method on pristine and cracked specimens are presented.

  7. Structure of a bacterial toxin-activating acyltransferase.

    Science.gov (United States)

    Greene, Nicholas P; Crow, Allister; Hughes, Colin; Koronakis, Vassilis

    2015-06-09

    Secreted pore-forming toxins of pathogenic Gram-negative bacteria such as Escherichia coli hemolysin (HlyA) insert into host-cell membranes to subvert signal transduction and induce apoptosis and cell lysis. Unusually, these toxins are synthesized in an inactive form that requires posttranslational activation in the bacterial cytosol. We have previously shown that the activation mechanism is an acylation event directed by a specialized acyl-transferase that uses acyl carrier protein (ACP) to covalently link fatty acids, via an amide bond, to specific internal lysine residues of the protoxin. We now reveal the 2.15-Å resolution X-ray structure of the 172-aa ApxC, a toxin-activating acyl-transferase (TAAT) from pathogenic Actinobacillus pleuropneumoniae. This determination shows that bacterial TAATs are a structurally homologous family that, despite indiscernible sequence similarity, form a distinct branch of the Gcn5-like N-acetyl transferase (GNAT) superfamily of enzymes that typically use acyl-CoA to modify diverse bacterial, archaeal, and eukaryotic substrates. A combination of structural analysis, small angle X-ray scattering, mutagenesis, and cross-linking defined the solution state of TAATs, with intermonomer interactions mediated by an N-terminal α-helix. Superposition of ApxC with substrate-bound GNATs, and assay of toxin activation and binding of acyl-ACP and protoxin peptide substrates by mutated ApxC variants, indicates the enzyme active site to be a deep surface groove.

  8. Active auxin uptake by zucchini membrane vesicles: quantitation using ESR volume and delta pH determinations

    International Nuclear Information System (INIS)

    Lomax, T.L.; Mehlhorn, R.J.; Briggs, W.R.

    1985-01-01

    Closed and pH-tight membrane vesicles prepared from hypocotyls of 5-day-old dark-grown seedlings of Cucurbita pepo accumulate the plant growth hormone indole-3-acetic acid along an imposed proton gradient (pH low outside, high inside). The use of electron paramagnetic spin probes permitted quantitation both of apparent vesicle volume and magnitude of the pH gradient. Under the experimental conditions used, hormone accumulation was at minimum 20-fold, a value 4 times larger than what one would predict if accumulation reflected only diffusional equilibrium at the measured pH gradient. It is concluded that hormone uptake is an active process, with each protonated molecule of hormone accompanied by an additional proton. Experiments with ionophores confirm that it is the pH gradient itself which drives the uptake

  9. Perceived barriers to leisure-time physical activity during pregnancy: A literature review of quantitative and qualitative evidence.

    Science.gov (United States)

    Coll, Carolina V N; Domingues, Marlos R; Gonçalves, Helen; Bertoldi, Andréa D

    2017-01-01

    Identify perceived barriers to leisure-time physical activity during pregnancy to inform future interventions aimed at improving physical activity levels in pregnancy. PubMed/Medline and Web of Science databases were systematically searched using a reference period between 1986 and January/2016. A comprehensive search strategy was developed combining the following keywords: (barriers OR constraints OR perceptions OR attitudes) AND (physical activity OR exercise OR motor activity) AND (pregnancy OR pregnant women OR antenatal OR prenatal). Thematic synthesis was conducted to analyze the data. A socioecological model was used to categorize the reported barriers. Twelve quantitative studies and 14 qualitative studies were included. Barriers belonging to the intrapersonal level of the socioecological model were the most reported in the studies and were categorized in five themes as follows: (1) Pregnancy-related symptoms and limitations; (2) Time constraints; (3) Perceptions of already being active, (4) Lack of motivation and (5) Mother-child safety concerns. At the interpersonal level, barriers were coded into two descriptive themes: (1) Lack of advice and information and (2) Lack of social support. Two other themes were used to summarize Environmental, Organizational and Policy barriers: (1) Adverse weather and (2) Lack of resources. A range of relevant barriers to leisure-time physical-activity engagement during pregnancy were identified in this literature review. Pregnancy-related symptoms and limitations barriers were the most reported in studies, regardless of study design. Mother-child safety concerns, lack of advice/information and lack of social support were also important emphasized pregnancy-related barriers to be targeted in future interventions. Copyright © 2016 Sports Medicine Australia. Published by Elsevier Ltd. All rights reserved.

  10. A framework for the quantitative assessment of climate change impacts on water-related activities at the basin scale

    Directory of Open Access Journals (Sweden)

    D. Anghileri

    2011-06-01

    Full Text Available While quantitative assessment of the climate change impact on hydrology at the basin scale is quite addressed in the literature, extension of quantitative analysis to impact on the ecological, economic and social sphere is still limited, although well recognized as a key issue to support water resource planning and promote public participation. In this paper we propose a framework for assessing climate change impact on water-related activities at the basin scale. The specific features of our approach are that: (i the impact quantification is based on a set of performance indicators defined together with the stakeholders, thus explicitly taking into account the water-users preferences; (ii the management policies are obtained by optimal control techniques, linking stakeholder expectations and decision-making; (iii the multi-objective nature of the management problem is fully preserved by simulating a set of Pareto-optimal management policies, which allows for evaluating not only variations in the indicator values but also tradeoffs among conflicting objectives. The framework is demonstrated by application to a real world case study, Lake Como basin (Italy. We show that the most conflicting water-related activities within the basin (i.e. hydropower production and agriculture are likely to be negatively impacted by climate change. We discuss the robustness of the estimated impacts to the climate natural variability and the approximations in modeling the physical system and the socio-economic system, and perform an uncertainty analysis of several sources of uncertainty. We demonstrate that the contribution of natural climate uncertainty is rather remarkable and that, among different modelling uncertainty sources, the one from climate modeling is very significant.

  11. Assessment of cardiac sympathetic nerve activity in children with chronic heart failure using quantitative iodine-123 metaiodobenzylguanidine imaging

    International Nuclear Information System (INIS)

    Karasawa, Kensuke; Ayusawa, Mamoru; Noto, Nobutaka; Sumitomo, Naokata; Okada, Tomoo; Harada, Kensuke

    2000-01-01

    Cardiac sympathetic nerve activity in children with chronic heart failure was examined by quantitative iodine-123 metaiodobenzylguanidine (MIBG) myocardial imaging in 33 patients aged 7.5±6.1 years (range 0-18 years), including 8 with cardiomyopathy, 15 with congenital heart disease, 3 with anthracycrine cardiotoxicity, 3 with myocarditis, 3 with primary pulmonary hypertension and 1 with Pompe's disease. Anterior planar images were obtained 15 min and 3 hr after the injection of iodine-123 MIBG. The cardiac iodine-123 MIBG uptake was assessed as the heart to upper mediastinum uptake activity ratio of the delayed image (H/M) and the cardiac percentage washout rate (%WR). The severity of chronic heart failure was class I (no medication) in 8 patients, class II (no symptom with medication) in 9, class III (symptom even with medication) in 10 and class IV (late cardiac death) in 6. H/M was 2.33±0.22 in chronic heart failure class I, 2.50±0.34 in class II, 1.95±0.61 in class III, and 1.39±0.29 in class IV (p<0.05). %WR was 24.8±12.8% in chronic heart failure class I, 23.3±10.2% in class II, 49.2±24.5% in class III, and 66.3±26.5% in class IV (p<0.05). The low H/M and high %WR were proportionate to the severity of chronic heart failure. Cardiac iodine-123 MIBG showed cardiac adrenergic neuronal dysfunction in children with severe chronic heart failure. Quantitative iodine-123 MIBG myocardial imaging is clinically useful as a predictor of therapeutic outcome and mortality in children with chronic heart failure. (author)

  12. Assessment of cardiac sympathetic nerve activity in children with chronic heart failure using quantitative iodine-123 metaiodobenzylguanidine imaging

    Energy Technology Data Exchange (ETDEWEB)

    Karasawa, Kensuke; Ayusawa, Mamoru; Noto, Nobutaka; Sumitomo, Naokata; Okada, Tomoo; Harada, Kensuke [Nihon Univ., Tokyo (Japan). School of Medicine

    2000-12-01

    Cardiac sympathetic nerve activity in children with chronic heart failure was examined by quantitative iodine-123 metaiodobenzylguanidine (MIBG) myocardial imaging in 33 patients aged 7.5{+-}6.1 years (range 0-18 years), including 8 with cardiomyopathy, 15 with congenital heart disease, 3 with anthracycrine cardiotoxicity, 3 with myocarditis, 3 with primary pulmonary hypertension and 1 with Pompe's disease. Anterior planar images were obtained 15 min and 3 hr after the injection of iodine-123 MIBG. The cardiac iodine-123 MIBG uptake was assessed as the heart to upper mediastinum uptake activity ratio of the delayed image (H/M) and the cardiac percentage washout rate (%WR). The severity of chronic heart failure was class I (no medication) in 8 patients, class II (no symptom with medication) in 9, class III (symptom even with medication) in 10 and class IV (late cardiac death) in 6. H/M was 2.33{+-}0.22 in chronic heart failure class I, 2.50{+-}0.34 in class II, 1.95{+-}0.61 in class III, and 1.39{+-}0.29 in class IV (p<0.05). %WR was 24.8{+-}12.8% in chronic heart failure class I, 23.3{+-}10.2% in class II, 49.2{+-}24.5% in class III, and 66.3{+-}26.5% in class IV (p<0.05). The low H/M and high %WR were proportionate to the severity of chronic heart failure. Cardiac iodine-123 MIBG showed cardiac adrenergic neuronal dysfunction in children with severe chronic heart failure. Quantitative iodine-123 MIBG myocardial imaging is clinically useful as a predictor of therapeutic outcome and mortality in children with chronic heart failure. (author)

  13. Application of Scharer's quantitative method for the determination of residual alkaline phosphatase activity in standard Minas

    Directory of Open Access Journals (Sweden)

    C.F. Soares

    2013-08-01

    Full Text Available Milk pasteurization is a critical issue in the dairy industry, and failures in this process can affect final product safety. Scharer's enzymatic method is still traditionally used to verify pasteurization efficiency compliance, and it is based on screening for residual alkaline phosphatase in milk. Although several methods are used to quantify enzymatic activity to assess milk pasteurization efficiency, there is a small amount of published data regarding the use of these methods to quantify alkaline phosphatase in cheese. In this study, the Scharer's modified method was used to determine the levels of residual alkaline phosphatase in standard minas cheese, before and after 20 days of ripening. The cheeses were made using raw or pasteurized milk with the addition of different concentrations of raw milk (0; 0.05%; 0.10%; 0.20%; and 0.50%. In the fresh cheese samples, the method showed a sensitivity of only 0.50% with the addition of raw milk to the pasteurized milk used to make cheese. In addition, levels of up 0.20% of raw milk in pasteurized milk, the concentrations of phenol was inferior to 1μg phenol/g of dairy product which is the preconized indicator value for adequate pasteurization.

  14. A Quantitative Study on Packing Density and Pozzolanic Activity of Cementitious Materials Based on the Compaction Packing Model

    International Nuclear Information System (INIS)

    Gong, Jianqing; Chou, Kai; Huang, Zheng Yu; Zhao, Minghua

    2014-01-01

    A brief introduction to the theoretical basis of compaction packing model (CPM) and an over-view of the principle of the specific strength method provided the starting point of this study. Then, research on quantitative relations was carried out to find the correlation between the contribution rate of the pozzolanic activity and the contribution value of packing density when CPM was applied to fine powder mixture systems. The concept of the contribution value of the packing density being in direct correspondence with the contribution rate was proved by the compressive strength results and SEM images. The results indicated that the variation rule of the contribution rate of the pozzolanic activity is similar to that of the contribution value of packing density as calculated by CPM. This means the contribution value of the packing density could approximately simulate the change tendency of the contribution rate of the pozzolanic activity, which is of significant value for the future of mix designs for high and ultra-high performance concrete

  15. Quantitative MR characterization of disease activity in the knee in children with juvenile idiopathic arthritis: a longitudinal pilot study

    International Nuclear Information System (INIS)

    Workie, Dagnachew W.; Graham, T.B.; Laor, Tal; Racadio, Judy M.; Rajagopal, Akila; O'Brien, Kendall J.; Bommer, Wendy A.; Shire, Norah J.; Dardzinski, Bernard J.

    2007-01-01

    The development of a quantifiable and noninvasive method of monitoring disease activity and response to therapy is vital for arthritis management. The purpose of this study was to investigate the utility of quantitative dynamic contrast-enhanced MRI (DCE-MRI) based on pharmacokinetic (PK) modeling to evaluate disease activity in the knee and correlate the results with the clinical assessment in children with juvenile idiopathic arthritis (JIA). A group of 17 children with JIA underwent longitudinal clinical and laboratory assessment and DCE-MRI of the knee at enrollment, 3 months, and 12 months. A PK model was employed using MRI signal enhancement data to give three parameters, K trans ' (min -1 ), k ep (min -1 ), and V p ' and to calculate synovial volume. The PK parameters, synovial volumes, and clinical and laboratory assessments in most children were significantly decreased (P < 0.05) at 12 months when compared to the enrollment values. There was excellent correlation between the PK and synovial volume and the clinical and laboratory assessments. Differences in MR and clinical parameter values in individual subjects illustrate persistent synovitis when in clinical remission. A decrease in PK parameter values obtained from DCE-MRI in children with JIA likely reflects diminution of disease activity. This technique may be used as an objective follow-up measure of therapeutic efficacy in patients with JIA. MR imaging can detect persistent synovitis in patients considered to be in clinical remission. (orig.)

  16. Solution structure and dynamics of melanoma inhibitory activity protein

    International Nuclear Information System (INIS)

    Lougheed, Julie C.; Domaille, Peter J.; Handel, Tracy M.

    2002-01-01

    Melanoma inhibitory activity (MIA) is a small secreted protein that is implicated in cartilage cell maintenance and melanoma metastasis. It is representative of a recently discovered family of proteins that contain a Src Homologous 3 (SH3) subdomain. While SH3 domains are normally found in intracellular proteins and mediate protein-protein interactions via recognition of polyproline helices, MIA is single-domain extracellular protein, and it probably binds to a different class of ligands.Here we report the assignments, solution structure, and dynamics of human MIA determined by heteronuclear NMR methods. The structures were calculated in a semi-automated manner without manual assignment of NOE crosspeaks, and have a backbone rmsd of 0.38 A over the ordered regions of the protein. The structure consists of an SH3-like subdomain with N- and C-terminal extensions of approximately 20 amino acids each that together form a novel fold. The rmsd between the solution structure and our recently reported crystal structure is 0.86 A over the ordered regions of the backbone, and the main differences are localized to the most dynamic regions of the protein. The similarity between the NMR and crystal structures supports the use of automated NOE assignments and ambiguous restraints to accelerate the calculation of NMR structures

  17. Quantitative high-throughput screening identifies 8-hydroxyquinolines as cell-active histone demethylase inhibitors.

    Directory of Open Access Journals (Sweden)

    Oliver N F King

    2010-11-01

    Full Text Available Small molecule modulators of epigenetic processes are currently sought as basic probes for biochemical mechanisms, and as starting points for development of therapeutic agents. N(ε-Methylation of lysine residues on histone tails is one of a number of post-translational modifications that together enable transcriptional regulation. Histone lysine demethylases antagonize the action of histone methyltransferases in a site- and methylation state-specific manner. N(ε-Methyllysine demethylases that use 2-oxoglutarate as co-factor are associated with diverse human diseases, including cancer, inflammation and X-linked mental retardation; they are proposed as targets for the therapeutic modulation of transcription. There are few reports on the identification of templates that are amenable to development as potent inhibitors in vivo and large diverse collections have yet to be exploited for the discovery of demethylase inhibitors.High-throughput screening of a ∼236,000-member collection of diverse molecules arrayed as dilution series was used to identify inhibitors of the JMJD2 (KDM4 family of 2-oxoglutarate-dependent histone demethylases. Initial screening hits were prioritized by a combination of cheminformatics, counterscreening using a coupled assay enzyme, and orthogonal confirmatory detection of inhibition by mass spectrometric assays. Follow-up studies were carried out on one of the series identified, 8-hydroxyquinolines, which were shown by crystallographic analyses to inhibit by binding to the active site Fe(II and to modulate demethylation at the H3K9 locus in a cell-based assay.These studies demonstrate that diverse compound screening can yield novel inhibitors of 2OG dependent histone demethylases and provide starting points for the development of potent and selective agents to interrogate epigenetic regulation.

  18. Quantitative radiography

    International Nuclear Information System (INIS)

    Brase, J.M.; Martz, H.E.; Waltjen, K.E.; Hurd, R.L.; Wieting, M.G.

    1986-01-01

    Radiographic techniques have been used in nondestructive evaluation primarily to develop qualitative information (i.e., defect detection). This project applies and extends the techniques developed in medical x-ray imaging, particularly computed tomography (CT), to develop quantitative information (both spatial dimensions and material quantities) on the three-dimensional (3D) structure of solids. Accomplishments in FY 86 include (1) improvements in experimental equipment - an improved microfocus system that will give 20-μm resolution and has potential for increased imaging speed, and (2) development of a simple new technique for displaying 3D images so as to clearly show the structure of the object. Image reconstruction and data analysis for a series of synchrotron CT experiments conducted by LLNL's Chemistry Department has begun

  19. Passive and Active Sensing Technologies for Structural Health Monitoring

    Science.gov (United States)

    Do, Richard

    A combination of passive and active sensing technologies is proposed as a structural health monitoring solution for several applications. Passive sensing is differentiated from active sensing in that with the former, no energy is intentionally imparted into the structure under test; sensors are deployed in a pure detection mode for collecting data mined for structural health monitoring purposes. In this thesis, passive sensing using embedded fiber Bragg grating optical strain gages was used to detect varying degrees of impact damage using two different classes of features drawn from traditional spectral analysis and auto-regressive time series modeling. The two feature classes were compared in detail through receiver operating curve performance analysis. The passive detection problem was then augmented with an active sensing system using ultrasonic guided waves (UGWs). This thesis considered two main challenges associated with UGW SHM including in-situ wave propagation property determination and thermal corruption of data. Regarding determination of wave propagation properties, of which dispersion characteristics are the most important, a new dispersion curve extraction method called sparse wavenumber analysis (SWA) was experimentally validated. Also, because UGWs are extremely sensitive to ambient temperature changes on the structure, it significantly affects the wave propagation properties by causing large errors in the residual error in the processing of the UGWs from an array. This thesis presented a novel method that compensates for uniform temperature change by considering the magnitude and phase of the signal separately and applying a scalable transformation.

  20. TU-F-12A-02: Quantitative Characterization of Normal Bone Marrow Proliferative Activity with FLT PET/CT

    Energy Technology Data Exchange (ETDEWEB)

    Weisse, N; Jeraj, R [Department of Medical Physics, University of Wisconsin, Madison, WI (United States)

    2014-06-15

    Purpose: [F-18]FLT PET is a tool for assessing health of bone marrow by evaluating its proliferative activity. This study establishes a baseline quantitative characterization of healthy marrow proliferation to aid in diagnosis of hematological disease. Methods: 31 patients (20 male, 11 female, 41–76 years) being treated for solid cancers with no history of hematological disease, osseous metastatic disease, or radiation therapy received pre-treatment FLT PET/CT scans. Total bone marrow was isolated from whole body FLT PET images by manually removing organs and applying a standardize uptake value (SUV) threshold of 1.0. Because adult marrow is concentrated in the axial skeleton, quantitative total bone marrow analysis (QTBMA) was used to isolate marrow in the lumbar spine, thoracic spine, sacrum, and pelvis for analysis. SUVmean, SUVmax, and SUVCV were used to quantify bone marrow proliferation. Correlations were explored between SUV and patient characteristics including age, weight, height, and BMI using the Spearman coefficient (ρ). Results: The population-averaged whole-skeleton SUVmean, SUVmax, and SUVCV were 3.0±0.6, 18.4±5.7, and 0.6±0.1, respectively. Uptake values in the axial skeleton were similar to the whole-skeleton demonstrated by SUVmean in the thoracic spine (3.6±0.6), lumbar spine (3.3±0.5), sacrum (3.0±0.6), and pelvis regions (2.8±0.5). Whole-skeleton SUVmax correlated with patient weight (ρ=0.47, p<0.01) and BMI (ρ=0.60, p<0.01), suggesting marrow activity is related to the body's burden. SUV measures in the thoracic spine, lumbar spine, sacrum, and pelvis were negatively correlated with age (ρ:−0.41 to −0.46, p≤0.02). These negative correlations reflect the fact that active marrow in the adult skeleton is localized in the axial skeleton and decreases with age. Conclusions: Normal bone marrow characterizations were determined using FLT

  1. Association between Family Structure and Physical Activity of Chinese Adolescents

    Directory of Open Access Journals (Sweden)

    Lijuan Wang

    2016-01-01

    Full Text Available Background. This study examines the association between family structure and moderate-to-vigorous physical activity (MVPA of adolescents in China. Methods. The participants included 612 adolescents (317 boys and 295 girls from Shanghai with ages ranging from 10 to 16 years. Accelerometers were used to measure the duration of MVPA of adolescents, and questionnaires on family structure were completed by the parents of these adolescents. Results. Findings suggested that family structure significantly increased the likelihood of adolescents engaging in physical activity (PA and explained 6% of MPVA variance. Adolescents living in single-parent households and step families were more physically active than those living in two-parent homes and with biological parents, respectively. However, adolescents residing with grandparents were less active than those living with neither grandparent. No significant difference was found in MVPA time between adolescents living with one sibling and those without siblings. Conclusion. Family environment may be considered in the development of PA interventions and policies, and adolescents living with their grandparents may be targeted in PA promotion.

  2. Structure-activity studies: in vitro antileishmanial and antimalarial activities of anthraquinones from Morinda lucida

    DEFF Research Database (Denmark)

    Sittie, A A; Lemmich, E; Olsen, C E

    1999-01-01

    Anthraquinones have been isolated by bioassay-guided fractionation from Morinda lucida. Structure-activity studies show that an aldehyde group at C-2 and a phenolic hydroxy group at C-3 enhance the activity of the anthraquinones against the growth of Plasmodium falciparum and promastigotes...

  3. Structural role of Cu in the soil active glasses

    Directory of Open Access Journals (Sweden)

    Irena Wacławska

    2012-06-01

    Full Text Available Glasses from the SiO2-P2O5-K2O-CaO-MgO-CuO system acting as slow release fertilizers were synthesized by the melt-quenching technique. Influence of copper addition on structure of the glasses was evaluated by XRD, SEM, FT-IR and Raman spectroscopy. Chemical activity of the glasses in 2 wt.% citric acid solutions was measured by ICP-AES method. It has been found that increasing content of phosphorous increased solubility of copper in the structure of the studied glasses which was the result of formation of P-O-Cu bonds.

  4. Crustal structure and active tectonics in the Eastern Alps

    DEFF Research Database (Denmark)

    Brückl, E.; Behm, M.; Decker, K.

    2010-01-01

    fragment (PA), was interpreted and a triple junction was inferred. The goal of this study has been to relate these deep crustal structures to active tectonics. We used elastic plate modeling to reconsider the Moho fragmentation. We interpret subduction of EU below AD and PA from north to south......During the last decade, a series of controlled source seismic experiments brought new insight into the crustal and lithospheric structure of the Eastern Alps and their adjacent tectonic provinces. A fragmentation of the lithosphere into three blocks, Europe (EU), Adria (AD), and the new Pannonian...

  5. Bending-active reciprocal structures based on equilateral polyhedral geometries

    DEFF Research Database (Denmark)

    Popovic Larsen, Olga; BRANCART, Stijn; DE TEMMERMAN, Niels

    2017-01-01

    As mutually supported beam structures, reciprocal frames limit the number of components that are joined at each connection to two. However, this system of intermediate connections introduces undesirable bending moments in the beam elements. By utilising elastic deformation to create curved...... of parts of reciprocal bending-active components based on a selection of polyhedral dome types. To simplify the assembly of the structures and avoid the manual bending of the components on site, we introduce the concept of a double-layered, pre-bent component. Finally, this paper presents the development...

  6. Proximity-activated nanoparticles: in vitro performance of specific structural modification by enzymatic cleavage

    Science.gov (United States)

    Adam Smith, R; Sewell, Sarah L; Giorgio, Todd D

    2008-01-01

    The development and in vitro performance of a modular nanoscale system capable of specific structural modification by enzymatic activity is described in this work. Due to its small physical size and adaptable characteristics, this system has the potential for utilization in targeted delivery systems and biosensing. Nanoparticle probes were synthesized containing two distinct fluorescent species including a quantum dot base particle and fluorescently labeled cleavable peptide substrate. Activity of these probes was monitored by gel electrophoresis with quantitative cleavage measurements made by fluorometric analysis. The model proximity-activated nanoparticles studied here exhibit significant susceptibility to cleavage by matrix metalloprotease-7 (MMP-7) at physiologically relevant concentrations, with nearly complete cleavage of available substrate molecules after 24 hours. This response is specific to MMP-7 enzyme activity, as cleavage is completely inhibited with the addition of EDTA. Utilization of enzyme-specific modification is a sensitive approach with broad applications for targeted therapeutics and biosensing. The versatility of this nanoparticle system is highlighted in its modular design, as it has the capability to integrate characteristics for detection, biosensing, targeting, and payload delivery into a single, multifunctional nanoparticle structure. PMID:18488420

  7. Activation and micropore structure of carbon-fiber composites

    Energy Technology Data Exchange (ETDEWEB)

    Jagtoyen, M.; Derbyshire, F.; Kimber, G. [Univ. of Kentucky, Lexington, KY (United States). Center for Applied Energy Research

    1997-12-01

    Rigid, high surface area activated carbon fiber composites have been produced with high permeabilities for environmental applications in gas and water purification. The project involves a collaboration between the Oak Ridge National Laboratory (ORNL) and the Center for Applied Energy Research (CAER), University of Kentucky. The main focus of recent work has been to find a satisfactory means to uniformly activate large samples of carbon fiber composites to produce controlled pore structures. Processes have been developed using activation in steam and CO{sub 2}, and a less conventional method involving oxygen chemisorption and subsequent heat treatment. Another objective has been to explore applications for the activated composites in environmental applications related to fossil energy production.

  8. Latent transforming growth factor beta1 activation in situ: quantitative and functional evidence after low-dose gamma-irradiation

    Science.gov (United States)

    Ehrhart, E. J.; Segarini, P.; Tsang, M. L.; Carroll, A. G.; Barcellos-Hoff, M. H.; Chatterjee, A. (Principal Investigator)

    1997-01-01

    The biological activity of transforming growth factor beta1 (TGF-beta) is controlled by its secretion as a latent complex in which it is noncovalently associated with latency-associated peptide (LAP). Activation is the extracellular process in which TGF-beta is released from LAP, and is considered to be a primary regulatory control. We recently reported rapid and persistent changes in TGF-beta immunoreactivity in conjunction with extracellular matrix remodeling in gamma-irradiated mouse mammary gland. Our hypothesis is that these specific changes in immunoreactivity are indicative of latent TGF-beta activation. In the present study, we determined the radiation dose response and tested whether a functional relationship exists between radiation-induced TGF-beta and collagen type III remodeling. After radiation exposures as low as 0.1 Gy, we detected increased TGF-beta immunoreactivity in the mammary epithelium concomitant with decreased LAP immunostaining, which are events consistent with activation. Quantitative image analysis demonstrated a significant (P=0.0005) response at 0.1 Gy without an apparent threshold and a linear dose response to 5 Gy. However, in the adipose stroma, loss of LAP demonstrated a qualitative threshold at 0.5 Gy. Loss of LAP paralleled induction of collagen III immunoreactivity in this tissue compartment. We tested whether TGF-beta mediates collagen III expression by treating animals with TGF-beta panspecific monoclonal antibody, 1D11.16, administered i.p. shortly before irradiation. Radiation-induced collagen III staining in the adipose stroma was blocked in an antibody dose-dependent manner, which persisted through 7 days postirradiation. RNase protection assay revealed that radiation-induced elevation of total gland collagen III mRNA was also blocked by neutralizing antibody treatment. These data provide functional confirmation of the hypothesis that radiation exposure leads to latent TGF-beta activation, support our interpretation of the

  9. Quantitative Analysis of Major Factors Affecting Black Carbon Transport and Concentrations in the Unique Atmospheric Structures of Urban Environment

    Science.gov (United States)

    Liang, Marissa Shuang

    Black carbon (BC) from vehicular emission in transportation is a principal component of particulate matters ≤ 2.5 mum (PM2.5). PM2.5 and other diesel emission pollutants (e.g., NOx) are regulated by the Clean Air Act (CAA) according to the National Ambient Air Quality standards (NAAQS). This doctoral dissertation details a study on transport behaviors of black carbon and PM2.5 from transportation routes, their relations with the atmospheric structure of an urban formation, and their relations with the use of biodiesel fuels. The results have implications to near-road risk assessment and to the development of sustainable transportation solutions in urban centers. The first part of study quantified near-roadside black carbon transport as a function of particulate matter (PM) size and composition, as well as microclimatic variables (temperature and wind fields) at the interstate highway I-75 in northern Cincinnati, Ohio. Among variables examined, wind speed and direction significantly affect the roadside transport of black carbon and hence its effective emission factor. Observed non-Gaussian dispersion occurred during low wind and for wind directions at acute angles or upwind to the receptors, mostly occurring in the morning hours. Meandering of air pollutant mass under thermal inversion is likely the driving force. In contrary, Gaussian distribution predominated in daytime of strong downwinds. The roles of urban atmospheric structure, wind fields, and the urban heat island (UHI) effects were further examined on pollutant dispersion and transport. Spatiotemporal variations of traffic flow, atmospheric structure, ambient temperature and PM2.5 concentration data from 14 EPA-certified NAAQS monitoring stations, were analyzed in relation to land-use in the Cincinnati metropolitan area. The results show a decade-long UHI effects with higher interior temperature than that in exurban, and a prominent nocturnal thermal inversion frequent in urban boundary layer. The

  10. Antileishmanial activities of dihydrochalcones from piper elongatum and synthetic related compounds. Structural requirements for activity.

    Science.gov (United States)

    Hermoso, Alicia; Jiménez, Ignacio A; Mamani, Zulma A; Bazzocchi, Isabel L; Piñero, José E; Ravelo, Angel G; Valladares, Basilio

    2003-09-01

    Two dihydrochalcones (1 and 2) were isolated from Piper elongatum Vahl by activity-guided fractionation against extracellular promastigotes of Leishmania braziliensis in vitro. Their structures were elucidated by spectral analysis, including homonuclear and heteronuclear correlation NMR experiments. Derivatives 3-7 and 20 synthetic related compounds (8-27) were also assayed to establish the structural requirements for antileishmanial activity. Compounds 1-11 that proved to be more active that ketoconazol, used as positive control, were further assayed against promastigotes of Leishmania tropica and Leishmania infantum. Compounds 7 and 11, with a C(6)-C(3)-C(6) system, proved to be the most promising compounds, with IC(50) values of 2.98 and 3.65 microg/mL, respectively, and exhibited no toxic effect on macrophages (around 90% viability). Correlation between the molecular structures and antileishmanial activity is discussed in detail.

  11. Chemistry and Structure-Activity Relationships of Psychedelics.

    Science.gov (United States)

    Nichols, David E

    2018-01-01

    This chapter will summarize structure-activity relationships (SAR) that are known for the classic serotonergic hallucinogens (aka psychedelics), focusing on the three chemical types: tryptamines, ergolines, and phenethylamines. In the brain, the serotonin 5-HT 2A receptor plays a key role in regulation of cortical function and cognition, and also appears to be the principal target for hallucinogenic/psychedelic drugs such as LSD. It is one of the most extensively studied of the 14 known types of serotonin receptors. Important structural features will be identified for activity and, where possible, those that the psychedelics have in common will be discussed. Because activation of the 5-HT 2A receptor is the principal mechanism of action for psychedelics, compounds with 5-HT 2A agonist activity generally are quickly discarded by the pharmaceutical industry. Thus, most of the research on psychedelics can be related to activation of 5-HT 2A receptors. Therefore, much of the discussion will include not only clinical or anecdotal studies, but also will consider data from animal models as well as a certain amount of molecular pharmacology where it is known.

  12. Study on pore structure