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Sample records for based molecular replacement

  1. Molecular replacement: tricks and treats

    International Nuclear Information System (INIS)

    To be successful, molecular replacement relies on the quality of the model and of the crystallographic data. Some tricks that could be applied to the models or to the crystal to increase the success rate of MR are discussed here. Molecular replacement is the method of choice for X-ray crystallographic structure determination provided that suitable structural homologues are available in the PDB. Presently, there are ∼80 000 structures in the PDB (8074 were deposited in the year 2012 alone), of which ∼70% have been solved by molecular replacement. For successful molecular replacement the model must cover at least 50% of the total structure and the Cα r.m.s.d. between the core model and the structure to be solved must be less than 2 Å. Here, an approach originally implemented in the CaspR server (http://www.igs.cnrs-mrs.fr/Caspr2/index.cgi) based on homology modelling to search for a molecular-replacement solution is discussed. How the use of as much information as possible from different sources can improve the model(s) is briefly described. The combination of structural information with distantly related sequences is crucial to optimize the multiple alignment that will define the boundaries of the core domains. PDB clusters (sequences with ≥30% identical residues) can also provide information on the eventual changes in conformation and will help to explore the relative orientations assumed by protein subdomains. Normal-mode analysis can also help in generating series of conformational models in the search for a molecular-replacement solution. Of course, finding a correct solution is only the first step and the accuracy of the identified solution is as important as the data quality to proceed through refinement. Here, some possible reasons for failure are discussed and solutions are proposed using a set of successful examples

  2. Initiating heavy-atom-based phasing by multi-dimensional molecular replacement.

    Science.gov (United States)

    Pedersen, Bjørn Panyella; Gourdon, Pontus; Liu, Xiangyu; Karlsen, Jesper Lykkegaard; Nissen, Poul

    2016-03-01

    To obtain an electron-density map from a macromolecular crystal the phase problem needs to be solved, which often involves the use of heavy-atom derivative crystals and concomitant heavy-atom substructure determination. This is typically performed by dual-space methods, direct methods or Patterson-based approaches, which however may fail when only poorly diffracting derivative crystals are available. This is often the case for, for example, membrane proteins. Here, an approach for heavy-atom site identification based on a molecular-replacement parameter matrix (MRPM) is presented. It involves an n-dimensional search to test a wide spectrum of molecular-replacement parameters, such as different data sets and search models with different conformations. Results are scored by the ability to identify heavy-atom positions from anomalous difference Fourier maps. The strategy was successfully applied in the determination of a membrane-protein structure, the copper-transporting P-type ATPase CopA, when other methods had failed to determine the heavy-atom substructure. MRPM is well suited to proteins undergoing large conformational changes where multiple search models should be considered, and it enables the identification of weak but correct molecular-replacement solutions with maximum contrast to prime experimental phasing efforts.

  3. Initiating Heavy-atom Based Phasing by Multi-Dimensional Molecular Replacement

    DEFF Research Database (Denmark)

    Pedersen, Bjørn Panyella; Gourdon, Pontus; Liu, Xiangyu;

    2014-01-01

    in the determination of a membrane protein structure, the CopA Cu+-ATPase, when other methods had failed to resolve the heavy atom substructure. MRPM is particularly suited for proteins undergoing large conformational changes where multiple search models should be generated, and it enables the identification of weak......To obtain an electron-density map from a macromolecular crystal the phase-problem needs to be solved, which often involves the use of heavy-atom derivative crystals and concomitantly the determination of the heavy atom substructure. This is customarily done by direct methods or Patterson......-based approaches, which however may fail when only poorly diffracting derivative crystals are available, as often the case for e.g. membrane proteins. Here we present an approach for heavy atom site identification based on a Molecular Replacement Parameter Matrix (MRPM) search. It involves an n-dimensional search...

  4. Initiating heavy-atom-based phasing by multi-dimensional molecular replacement

    DEFF Research Database (Denmark)

    Pedersen, Bjørn Panyella; Gourdon, Pontus; Liu, Xiangyu;

    2016-01-01

    To obtain an electron-density map from a macromolecular crystal the phase problem needs to be solved, which often involves the use of heavy-atom derivative crystals and concomitant heavy-atom substructure determination. This is typically performed by dual-space methods, direct methods or Patterson......-dimensional search to test a wide spectrum of molecular-replacement parameters, such as different data sets and search models with different conformations. Results are scored by the ability to identify heavy-atom positions from anomalous difference Fourier maps. The strategy was successfully applied...... in the determination of a membrane-protein structure, the copper-transporting P-type ATPase CopA, when other methods had failed to determine the heavy-atom substructure. MRPM is well suited to proteins undergoing large conformational changes where multiple search models should be considered, and it enables...

  5. Molecular replacement then and now

    International Nuclear Information System (INIS)

    A brief overview, with examples, of the evolution of molecular-replacement methods and models over the past few years is presented. The ‘phase problem’ in crystallography results from the inability to directly measure the phases of individual diffracted X-ray waves. While intensities are directly measured during data collection, phases must be obtained by other means. Several phasing methods are available (MIR, SAR, MAD, SAD and MR) and they all rely on the premise that phase information can be obtained if the positions of marker atoms in the unknown crystal structure are known. This paper is dedicated to the most popular phasing method, molecular replacement (MR), and represents a personal overview of the development, use and requirements of the methodology. The first description of noncrystallographic symmetry as a tool for structure determination was explained by Rossmann and Blow [Rossmann & Blow (1962 ▶), Acta Cryst.15, 24–31]. The term ‘molecular replacement’ was introduced as the name of a book in which the early papers were collected and briefly reviewed [Rossmann (1972 ▶), The Molecular Replacement Method. New York: Gordon & Breach]. Several programs have evolved from the original concept to allow faster and more sophisticated searches, including six-dimensional searches and brute-force approaches. While careful selection of the resolution range for the search and the quality of the data will greatly influence the outcome, the correct choice of the search model is probably still the main criterion to guarantee success in solving a structure using MR. Two of the main parameters used to define the ‘best’ search model are sequence identity (25% or more) and structural similarity. Another parameter that may often be undervalued is the quality of the probe: there is clearly a relationship between the quality and the correctness of the chosen probe and its usefulness as a search model. Efforts should be made by all structural biologists to

  6. ARP/wARP and molecular replacement: the next generation

    Energy Technology Data Exchange (ETDEWEB)

    Cohen, Serge X., E-mail: s.cohen@nki.nl; Ben Jelloul, Marouane [Department of Molecular Carcinogenesis, Netherlands Cancer Institute, Amsterdam (Netherlands); Long, Fei; Vagin, Alexei [York Structural Biology Laboratory, Chemistry Department, The University of York, York (United Kingdom); Knipscheer, Puck; Lebbink, Joyce; Sixma, Titia K. [Department of Molecular Carcinogenesis, Netherlands Cancer Institute, Amsterdam (Netherlands); Lamzin, Victor S. [EMBL Hamburg Outstation, Hamburg (Germany); Murshudov, Garib N. [York Structural Biology Laboratory, Chemistry Department, The University of York, York (United Kingdom); Perrakis, Anastassis [Department of Molecular Carcinogenesis, Netherlands Cancer Institute, Amsterdam (Netherlands)

    2008-01-01

    A systematic test shows how ARP/wARP deals with automated model building for structures that have been solved by molecular replacement. A description of protocols in the flex-wARP control system and studies of two specific cases are also presented. Automatic iterative model (re-)building, as implemented in ARP/wARP and its new control system flex-wARP, is particularly well suited to follow structure solution by molecular replacement. More than 100 molecular-replacement solutions automatically solved by the BALBES software were submitted to three standard protocols in flex-wARP and the results were compared with final models from the PDB. Standard metrics were gathered in a systematic way and enabled the drawing of statistical conclusions on the advantages of each protocol. Based on this analysis, an empirical estimator was proposed that predicts how good the final model produced by flex-wARP is likely to be based on the experimental data and the quality of the molecular-replacement solution. To introduce the differences between the three flex-wARP protocols (keeping the complete search model, converting it to atomic coordinates but ignoring atom identities or using the electron-density map calculated from the molecular-replacement solution), two examples are also discussed in detail, focusing on the evolution of the models during iterative rebuilding. This highlights the diversity of paths that the flex-wARP control system can employ to reach a nearly complete and accurate model while actually starting from the same initial information.

  7. Applications of molecular replacement to G protein-coupled receptors

    Energy Technology Data Exchange (ETDEWEB)

    Kruse, Andrew C.; Manglik, Aashish; Kobilka, Brian K., E-mail: kobilka@stanford.edu [Stanford University, 279 Campus Drive, Stanford, CA 94305 (United States); Weis, William I., E-mail: kobilka@stanford.edu [Stanford University, 279 Campus Drive, Stanford, CA 94305 (United States); Stanford University, Fairchild Building, Stanford, CA 94305 (United States)

    2013-11-01

    The use of molecular replacement in solving the structures of G protein-coupled receptors is discussed, with specific examples being described in detail. G protein-coupled receptors (GPCRs) are a large class of integral membrane proteins involved in regulating virtually every aspect of human physiology. Despite their profound importance in human health and disease, structural information regarding GPCRs has been extremely limited until recently. With the advent of a variety of new biochemical and crystallographic techniques, the structural biology of GPCRs has advanced rapidly, offering key molecular insights into GPCR activation and signal transduction. To date, almost all GPCR structures have been solved using molecular-replacement techniques. Here, the unique aspects of molecular replacement as applied to individual GPCRs and to signaling complexes of these important proteins are discussed.

  8. Mathematical aspects of molecular replacement. II. Geometry of motion spaces.

    Science.gov (United States)

    Chirikjian, Gregory S; Yan, Yan

    2012-03-01

    Molecular replacement (MR) is a well established computational method for phasing in macromolecular crystallography. In MR searches, spaces of motions are explored for determining the appropriate placement of rigid models of macromolecules in crystallographic asymmetric units. In the first paper of this series, it was shown that this space of motions, when endowed with an appropriate composition operator, forms an algebraic structure called a quasigroup. In this second paper, the geometric properties of these MR search spaces are explored and analyzed. This analysis includes the local differential geometry, global geometry and symmetry properties of these spaces.

  9. Retention Benefit Based Intelligent Cache Replacement

    Institute of Scientific and Technical Information of China (English)

    李凌达; 陆俊林; 程旭

    2014-01-01

    The performance loss resulting from different cache misses is variable in modern systems for two reasons: 1) memory access latency is not uniform, and 2) the latency toleration ability of processor cores varies across different misses. Compared with parallel misses and store misses, isolated fetch and load misses are more costly. The variation of cache miss penalty suggests that the cache replacement policy should take it into account. To that end, first, we propose the notion of retention benefit. Retention benefits can evaluate not only the increment of processor stall cycles on cache misses, but also the reduction of processor stall cycles due to cache hits. Then, we propose Retention Benefit Based Replacement (RBR) which aims to maximize the aggregate retention benefits of blocks reserved in the cache. RBR keeps track of the total retention benefit for each block in the cache, and it preferentially evicts the block with the minimum total retention benefit on replacement. The evaluation shows that RBR can improve cache performance significantly in both single-core and multi-core environment while requiring a low storage overhead. It also outperforms other state-of-the-art techniques.

  10. Functional and molecular neuroimaging of menopause and hormone replacement therapy

    Directory of Open Access Journals (Sweden)

    Erika eComasco

    2014-12-01

    Full Text Available The level of gonadal hormones to which the female brain is exposed considerably changes across the menopausal transition, which in turn, is likely to be of great relevance for neurodegenerative diseases and psychiatric disorders. However, the neurobiological consequences of these hormone fluctuations and of hormone replacement therapy in the menopause have only begun to be understood. This review summarizes the findings of thirty-four studies of human brain function, including functional magnetic resonance imaging, positron and single-photon computed emission tomography studies, in peri- and postmenopausal women treated with estrogen, or estrogen-progestagen replacement therapy. Seven studies using gonadotropin-releasing hormone agonist intervention as a model of hormonal withdrawal are also included. Cognitive paradigms are employed by the majority of studies evaluating the effect of unopposed estrogen or estrogen-progestagen treatment on peri- and postmenopausal women’s brain. In randomized-controlled trials, estrogen treatment enhances activation of fronto-cingulate regions during cognitive functioning, though in many cases no difference in cognitive performance was present. Progestagens seems to counteract the effects of estrogens. Findings on cognitive functioning during acute ovarian hormone withdrawal suggest a decrease in activation of the inferior frontal gyrus, thus essentially corroborating the findings in postmenopausal women. Studies of the cholinergic and serotonergic systems indicate these systems as biological mediators of hormonal influences on the brain. More, hormonal replacement appears to increase cerebral blood flow in cortical regions. On the other hand, studies on emotion processing in postmenopausal women are lacking. These results call for well-powered randomized-controlled multi-modal prospective neuroimaging studies as well as investigation on the related molecular mechanisms of effects of menopausal hormonal

  11. Advances in molecular-replacement procedures: the REVAN pipeline.

    Science.gov (United States)

    Carrozzini, Benedetta; Cascarano, Giovanni Luca; Giacovazzo, Carmelo; Mazzone, Annamaria

    2015-09-01

    The REVAN pipeline aiming at the solution of protein structures via molecular replacement (MR) has been assembled. It is the successor to REVA, a pipeline that is particularly efficient when the sequence identity (SI) between the target and the model is greater than 0.30. The REVAN and REVA procedures coincide when the SI is >0.30, but differ substantially in worse conditions. To treat these cases, REVAN combines a variety of programs and algorithms (REMO09, REFMAC, DM, DSR, VLD, free lunch, Coot, Buccaneer and phenix.autobuild). The MR model, suitably rotated and positioned, is first refined by a standard REFMAC refinement procedure, and the corresponding electron density is then submitted to cycles of DM-VLD-REFMAC. The next REFMAC applications exploit the better electron densities obtained at the end of the VLD-EDM sections (a procedure called vector refinement). In order to make the model more similar to the target, the model is submitted to mutations, in which Coot plays a basic role, and it is then cyclically resubmitted to REFMAC-EDM-VLD cycles. The phases thus obtained are submitted to free lunch and allow most of the test structures studied by DiMaio et al. [(2011), Nature (London), 473, 540-543] to be solved without using energy-guided programs. PMID:26327375

  12. Peat molecular fossils recording paleoclimatic change and organism replacement

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The occurrence of the dominant C23 n-alkane derived from bryophyte was demonstrated to be related to the cold climate, based on the GC and GC/MS analyses on a 40-cm long peat core, in which this compound exponentially varies in abundance with the depth corresponding to the well-known second Little Ice Age. Both the variation of the chemical components of modern bryophyte resulted from climatic change and the ecological data about the biological growth influenced by climate shed light on the point that the variation of this compound in the peat was related to the cold climate. This was also evidenced by the previously-reported lacustrine data. In addition, the variations of the ratios of ketones/esters and C24 n-alkene/n-alkane (C24: t/C24: 0) display the trend identical with that of organisms, implicating the replacement between bryophyte and monocotyledon occurring in the peatcore.

  13. Functional and molecular neuroimaging of menopause and hormone replacement therapy

    DEFF Research Database (Denmark)

    Comasco, Erika; Frøkjær, Vibe; Sundström-Poromaa, Inger

    2014-01-01

    - and postmenopausal women treated with estrogen, or estrogen-progestagen replacement therapy. Seven studies using gonadotropin-releasing hormone agonist intervention as a model of hormonal withdrawal are also included. Cognitive paradigms are employed by the majority of studies evaluating the effect of unopposed...

  14. Advances in Rosetta structure prediction for difficult molecular-replacement problems

    International Nuclear Information System (INIS)

    Modeling advances using Rosetta structure prediction to aid in solving difficult molecular-replacement problems are discussed. Recent work has shown the effectiveness of structure-prediction methods in solving difficult molecular-replacement problems. The Rosetta protein structure modeling suite can aid in the solution of difficult molecular-replacement problems using templates from 15 to 25% sequence identity; Rosetta refinement guided by noisy density has consistently led to solved structures where other methods fail. In this paper, an overview of the use of Rosetta for these difficult molecular-replacement problems is provided and new modeling developments that further improve model quality are described. Several variations to the method are introduced that significantly reduce the time needed to generate a model and the sampling required to improve the starting template. The improvements are benchmarked on a set of nine difficult cases and it is shown that this improved method obtains consistently better models in less running time. Finally, strategies for best using Rosetta to solve difficult molecular-replacement problems are presented and future directions for the role of structure-prediction methods in crystallography are discussed

  15. Advances in Rosetta structure prediction for difficult molecular-replacement problems

    Energy Technology Data Exchange (ETDEWEB)

    DiMaio, Frank, E-mail: dimaio@u.washington.edu [University of Washington, UW Box 357350, Seattle, WA 98195 (United States)

    2013-11-01

    Modeling advances using Rosetta structure prediction to aid in solving difficult molecular-replacement problems are discussed. Recent work has shown the effectiveness of structure-prediction methods in solving difficult molecular-replacement problems. The Rosetta protein structure modeling suite can aid in the solution of difficult molecular-replacement problems using templates from 15 to 25% sequence identity; Rosetta refinement guided by noisy density has consistently led to solved structures where other methods fail. In this paper, an overview of the use of Rosetta for these difficult molecular-replacement problems is provided and new modeling developments that further improve model quality are described. Several variations to the method are introduced that significantly reduce the time needed to generate a model and the sampling required to improve the starting template. The improvements are benchmarked on a set of nine difficult cases and it is shown that this improved method obtains consistently better models in less running time. Finally, strategies for best using Rosetta to solve difficult molecular-replacement problems are presented and future directions for the role of structure-prediction methods in crystallography are discussed.

  16. Application of the AMPLE cluster-and-truncate approach to NMR structures for molecular replacement

    Energy Technology Data Exchange (ETDEWEB)

    Bibby, Jaclyn [University of Liverpool, Liverpool L69 7ZB (United Kingdom); Keegan, Ronan M. [Research Complex at Harwell, STFC Rutherford Appleton Laboratory, Didcot OX11 0FA (United Kingdom); Mayans, Olga [University of Liverpool, Liverpool L69 7ZB (United Kingdom); Winn, Martyn D. [Science and Technology Facilities Council Daresbury Laboratory, Warrington WA4 4AD (United Kingdom); Rigden, Daniel J., E-mail: drigden@liv.ac.uk [University of Liverpool, Liverpool L69 7ZB (United Kingdom)

    2013-11-01

    Processing of NMR structures for molecular replacement by AMPLE works well. AMPLE is a program developed for clustering and truncating ab initio protein structure predictions into search models for molecular replacement. Here, it is shown that its core cluster-and-truncate methods also work well for processing NMR ensembles into search models. Rosetta remodelling helps to extend success to NMR structures bearing low sequence identity or high structural divergence from the target protein. Potential future routes to improved performance are considered and practical, general guidelines on using AMPLE are provided.

  17. Chaos identification based on CMAC with replacing eligibility learning

    Institute of Scientific and Technical Information of China (English)

    SUN Yan-zhong

    2009-01-01

    In the conventional CMAC learning scheme, the correcting amounts of errors are equally distributed into all addressed weight, regardless the temporal credibility of those weights. In order to solve the temporal credit assignment problem of the CMAC, an improved CMAC neural network based on replacing eligibility learning concept was designed. The proposed improved leaning approach uses the replacing eligibility learning concept of the reinforcement learning to improve the prediction capability. The simulations for chaotic system identification show that the improved CMAC neural network is effective.

  18. 3D-QSAR and molecular fragment replacement study on diaminopyrimidine and pyrrolotriazine ALK inhibitors

    Science.gov (United States)

    Ke, Zhipeng; Lu, Tao; Liu, Haichun; Yuan, Haoliang; Ran, Ting; Zhang, Yanmin; Yao, Sihui; Xiong, Xiao; Xu, Jinxing; Xu, Anyang; Chen, Yadong

    2014-06-01

    Over expression of anaplastic lymphoma kinase (ALK) has been found in many types of cancer, and ALK is a promising therapeutic target for the treatment of cancer. To obtain new potent inhibitors of ALK, we conducted lead optimization using 3D-QSAR modeling and molecular docking investigation of 2,4-diaminopyrimidines and 2,7-disubstituted-pyrrolo[2,1-f][1,2,4]triazine-based compounds. Three favorable 3D-QSAR models (CoMFA with q2, 0.555; r2, 0.939; CoMSIA with q2, 0.625; r2, 0.974; Topomer CoMFA with q2, 0.557; r2 0.756) have been developed to predict the biological activity of novel compounds. Topomer Search was utilized for virtual screening to obtain suitable fragments. The novel compounds generated by molecular fragment replacement (MFR) were evaluated by Topomer CoMFA prediction, Glide (docking) and further evaluated with CoMFA and CoMSIA prediction. 25 novel 2,7-disubstituted-pyrrolo[2,1-f][1,2,4]triazine derivatives as potential ALK inhibitors were finally obtained. In this paper, a combination of CoMFA, CoMSIA and Topomer CoMFA could obtain favorable 3D-QSAR models and suitable fragments for ALK inhibitors optimization. The work flow which comprised 3D-QSAR modeling, Topomer Search, MFR, molecular docking and evaluating criteria could be applied to de novo drug design and the resulted compounds initiate us to further optimize and design new potential ALK inhibitors.

  19. Environmentally Optimal, Nutritionally Aware Beef Replacement Plant-Based Diets.

    Science.gov (United States)

    Eshel, Gidon; Shepon, Alon; Noor, Elad; Milo, Ron

    2016-08-01

    Livestock farming incurs large and varied environmental burdens, dominated by beef. Replacing beef with resource efficient alternatives is thus potentially beneficial, but may conflict with nutritional considerations. Here we show that protein-equivalent plant based alternatives to the beef portion of the mean American diet are readily devisible, and offer mostly improved nutritional profile considering the full lipid profile, key vitamins, minerals, and micronutrients. We then show that replacement diets require on average only 10% of land, 4% of greenhouse gas (GHG) emissions, and 6% of reactive nitrogen (Nr) compared to what the replaced beef diet requires. Applied to 320 million Americans, the beef-to-plant shift can save 91 million cropland acres (and 770 million rangeland acres), 278 million metric ton CO2e, and 3.7 million metric ton Nr annually. These nationwide savings are 27%, 4%, and 32% of the respective national environmental burdens. PMID:27387141

  20. Steganography using Coefficient Replacement and Adaptive Scaling based on DTCWT

    Directory of Open Access Journals (Sweden)

    N Sathisha

    2015-03-01

    Full Text Available Steganography is an authenticated technique for maintaining secrecy of embedded data. Steganography provides hardness of detecting the hidden data and has a potential capacity to hide the existence of confidential data. In this paper, we propose a novel steganography using coefficient replacement and adaptive scaling based on Dual Tree Complex Wavelet Transform (DTCWT technique. The DTCWT and LWT 2 is applied on cover image and payload respectively to convert spatial domain into transform domain. The HH sub band coefficients of cover image are replaced by the LL sub band coefficients of payload to generate intermediate stego object and the adaptive scaling factor is used to scale down intermediate stego object coefficient values to generate final stego object. The adaptive scaling factor is determined based on entropy of cover image. The security and the capacity of the proposed method are high compared to the existing algorithms.

  1. Molecular replacement studies on crystal structure of allophycocyanin from red algae Porphyra yezoensis

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Using the crystal structure of allophycocyanin from cyanobacterium Spirulina platensis (APC-SP) as a search model,the crystal structure of allophycocyanin from red algae Porphyra yezoensis (APC-PY) has been studied by molecular replacement methods.The APC-PY crystals (Form 3) belong to the space group of R32,cell dimensions a=b= 10.53 nm,c=18.94 nm,α= β= 90°,γ=120°;there is one αβ monomer in each crystallographic asymmetric unit in the cell.The translation function search gave a unique peak with a correlation coefficient (Cc) of 67.0% and an R-factor of 36.1% for reflection data from 1.0 to 0.4 nm.Using the results by molecular replacement,the initial model of APC-PY was built,and the coincidence of the chromophore in APC-PY initial model with its 2Fo-Fc OMIT map further confirms the results by molecular replacement.

  2. Molecular replacement studies on crystal structure of allophycocyanin from red algae Porphyra yezoensis

    Institute of Scientific and Technical Information of China (English)

    刘锦玉; 江涛; 张季平; 常文瑞; 梁栋材

    2000-01-01

    Using the crystal structure of allophycocyanin from cyanobacterium Spirulina platensis (APC-SP) as a search model, the crystal structure of allophycocyanin from red algae Porphyra yezoensis (APC-PY) has been studied by molecular replacement methods. The APC-PY crystals (Form 3) belong to the space group of R32, cell dimensions a = b = 10.53 nm, c = 18.94 nm, α =β = 90°, γ= 120°; there is one αβ monomer in each crystallographic asymmetric unit in the cell. The translation function search gave a unique peak with a correlation coefficient (Cc) of 67.0% and an R-factor of 36.1 % for reflection data from 1.0 to 0.4 nm. Using the results by molecular replacement, the initial model of APC-PY was built, and the coincidence of the chromophore in APC-PY initial model with its 2Fo-FC OMIT map further confirms the results by molecular replacement.

  3. BIT LENGTH REPLACEMENT STEGANOGRAPHY BASED ON DCT COEFFICIENTS

    Directory of Open Access Journals (Sweden)

    K B Shiva Kumar

    2010-08-01

    Full Text Available Steganography is a means of establishing secret communication through public channel in an artistic manner. In this paper, we propose Bit Length Replacement Steganography Based on DCT Coefficients (BLSDCT . The cover image is segmented into 8*8 blocks and DCT is applied on each block. The numbers of payload MSB bits are embedded into DCT coefficients of the cover image based on the values of DCT oefficients. It is observed that the proposed algorithm has better PSNR, Security and capacity compared to the existing algorithm.

  4. Cache Replacement Policy Using Map-based Adaptive Insertion

    OpenAIRE

    Ishii,Yasuo; Inaba, Mary; Hiraki, Kei

    2010-01-01

    International audience In this paper, we propose a map-based adaptive insertion policy (MAIP) for a novel cache replacement. The MAIP estimates the data reuse possibility on the basis of data reuse history. To track data reuse history, the MAIP employs a bitmap data structure, which we call memory access map. The memory access map holds all memory accessed locations in a fixed sized memory area to detect the data reuse. It can cover a large memory area that is compared to the size of a lar...

  5. Improving the efficiency of molecular replacement by utilizing a new iterative transform phasing algorithm.

    Science.gov (United States)

    He, Hongxing; Fang, Hengrui; Miller, Mitchell D; Phillips, George N; Su, Wu Pei

    2016-09-01

    An iterative transform method proposed previously for direct phasing of high-solvent-content protein crystals is employed for enhancing the molecular-replacement (MR) algorithm in protein crystallography. Target structures that are resistant to conventional MR due to insufficient similarity between the template and target structures might be tractable with this modified phasing method. Trial calculations involving three different structures are described to test and illustrate the methodology. The relationship of the approach to PHENIX Phaser-MR and MR-Rosetta is discussed. PMID:27580202

  6. Exploring the speed and performance of molecular replacement with AMPLE using QUARK ab initio protein models.

    Science.gov (United States)

    Keegan, Ronan M; Bibby, Jaclyn; Thomas, Jens; Xu, Dong; Zhang, Yang; Mayans, Olga; Winn, Martyn D; Rigden, Daniel J

    2015-02-01

    AMPLE clusters and truncates ab initio protein structure predictions, producing search models for molecular replacement. Here, an interesting degree of complementarity is shown between targets solved using the different ab initio modelling programs QUARK and ROSETTA. Search models derived from either program collectively solve almost all of the all-helical targets in the test set. Initial solutions produced by Phaser after only 5 min perform surprisingly well, improving the prospects for in situ structure solution by AMPLE during synchrotron visits. Taken together, the results show the potential for AMPLE to run more quickly and successfully solve more targets than previously suspected.

  7. Structure determination of an 11-subunit exosome in complex with RNA by molecular replacement

    Energy Technology Data Exchange (ETDEWEB)

    Makino, Debora Lika, E-mail: dmakino@biochem.mpg.de; Conti, Elena [Max Planck Institute of Biochemistry, Am Klopferspitz 18, 82152 Martinsried (Germany)

    2013-11-01

    The crystallographic steps towards the structure determination of a complete eukaryotic exosome complex bound to RNA are presented. Phasing of this 11-protein subunit complex was carried out via molecular replacement. The RNA exosome is an evolutionarily conserved multi-protein complex involved in the 3′ degradation of a variety of RNA transcripts. In the nucleus, the exosome participates in the maturation of structured RNAs, in the surveillance of pre-mRNAs and in the decay of a variety of noncoding transcripts. In the cytoplasm, the exosome degrades mRNAs in constitutive and regulated turnover pathways. Several structures of subcomplexes of eukaryotic exosomes or related prokaryotic exosome-like complexes are known, but how the complete assembly is organized to fulfil processive RNA degradation has been unclear. An atomic snapshot of a Saccharomyces cerevisiae 420 kDa exosome complex bound to an RNA substrate in the pre-cleavage state of a hydrolytic reaction has been determined. Here, the crystallographic steps towards the structural elucidation, which was carried out by molecular replacement, are presented.

  8. Structure determination of an 11-subunit exosome in complex with RNA by molecular replacement

    International Nuclear Information System (INIS)

    The crystallographic steps towards the structure determination of a complete eukaryotic exosome complex bound to RNA are presented. Phasing of this 11-protein subunit complex was carried out via molecular replacement. The RNA exosome is an evolutionarily conserved multi-protein complex involved in the 3′ degradation of a variety of RNA transcripts. In the nucleus, the exosome participates in the maturation of structured RNAs, in the surveillance of pre-mRNAs and in the decay of a variety of noncoding transcripts. In the cytoplasm, the exosome degrades mRNAs in constitutive and regulated turnover pathways. Several structures of subcomplexes of eukaryotic exosomes or related prokaryotic exosome-like complexes are known, but how the complete assembly is organized to fulfil processive RNA degradation has been unclear. An atomic snapshot of a Saccharomyces cerevisiae 420 kDa exosome complex bound to an RNA substrate in the pre-cleavage state of a hydrolytic reaction has been determined. Here, the crystallographic steps towards the structural elucidation, which was carried out by molecular replacement, are presented

  9. Exploring the speed and performance of molecular replacement with AMPLE using QUARK ab initio protein models

    Energy Technology Data Exchange (ETDEWEB)

    Keegan, Ronan M. [STFC Rutherford Appleton Laboratory, Didcot OX11 0FA (United Kingdom); Bibby, Jaclyn; Thomas, Jens [University of Liverpool, Liverpool L69 7ZB (United Kingdom); Xu, Dong [Sanford-Burnham Medical Research Institute, 10901 North Torrey Pines Road, La Jolla, CA 92037 (United States); Zhang, Yang [University of Michigan, Ann Arbor, MI 48109 (United States); Mayans, Olga [University of Liverpool, Liverpool L69 7ZB (United Kingdom); Winn, Martyn D. [Science and Technology Facilities Council Daresbury Laboratory, Warrington WA4 4AD (United Kingdom); Rigden, Daniel J., E-mail: drigden@liv.ac.uk [University of Liverpool, Liverpool L69 7ZB (United Kingdom); STFC Rutherford Appleton Laboratory, Didcot OX11 0FA (United Kingdom)

    2015-02-01

    Two ab initio modelling programs solve complementary sets of targets, enhancing the success of AMPLE with small proteins. AMPLE clusters and truncates ab initio protein structure predictions, producing search models for molecular replacement. Here, an interesting degree of complementarity is shown between targets solved using the different ab initio modelling programs QUARK and ROSETTA. Search models derived from either program collectively solve almost all of the all-helical targets in the test set. Initial solutions produced by Phaser after only 5 min perform surprisingly well, improving the prospects for in situ structure solution by AMPLE during synchrotron visits. Taken together, the results show the potential for AMPLE to run more quickly and successfully solve more targets than previously suspected.

  10. Molecular Replacement Studies of Cucurmosin from Cucurbita Moschata: Structure Homology with Trichosanthin

    Institute of Scientific and Technical Information of China (English)

    SHI Xiao-Li(石小莉); Edward X. Zhou; YE Xiao-Ming(叶晓明); Edward J. Meehan; CHEN Ming-Huang(陈明晃); Liqing Chen(陈荔清)

    2003-01-01

    High diffraction quality crystals of cucurmosin, a type Ⅰ ribosome inactivating protein isolated from the sarcocarp of Cucurbita moschata (pumpkin), have been grown under newly optimised conditions. With in-house rotating anode X-ray source, these crystals diffract to 1.65 A resolution which is much higher than that of the previously reported crystals that diffracted only to 3 A resolution. The crystals belong to space group P212121 with cell parameters a = 41.5, b = 58.4 and c = 99.3 A. Molecular replacement studies indicate that the cucurmosin structure is homologous to trichosanthin. The initial structural model has been obtained and the model fitting/refinement is in progress.

  11. A new hydroxyapatite-based biocomposite for bone replacement

    Energy Technology Data Exchange (ETDEWEB)

    Bellucci, Devis, E-mail: devis.bellucci@unimore.it [Department of Engineering “Enzo Ferrari”, University of Modena and Reggio Emilia, Via Vignolese 905, 41125 Modena (Italy); Sola, Antonella [Department of Engineering “Enzo Ferrari”, University of Modena and Reggio Emilia, Via Vignolese 905, 41125 Modena (Italy); Gazzarri, Matteo; Chiellini, Federica [Laboratory of Bioactive Polymeric Materials for Biomedical and Environmental Applications (BIOlab) and UdR INSTM, Department of Chemistry and Industrial Chemistry, University of Pisa, Via Vecchia Livornese 1291, 56122S. Piero a Grado, Pisa (Italy); Cannillo, Valeria [Department of Engineering “Enzo Ferrari”, University of Modena and Reggio Emilia, Via Vignolese 905, 41125 Modena (Italy)

    2013-04-01

    Since the 1970s, various types of ceramic, glass and glass–ceramic materials have been proposed and used to replace damaged bone in many clinical applications. Among them, hydroxyapatite (HA) has been successfully employed thanks to its excellent biocompatibility. On the other hand, the bioactivity of HA and its reactivity with bone can be improved through the addition of proper amounts of bioactive glasses, thus obtaining HA-based composites. Unfortunately, high temperature treatments (1200 °C ÷ 1300 °C) are usually required in order to sinter these systems, causing the bioactive glass to crystallize into a glass–ceramic and hence inhibiting the bioactivity of the resulting composite. In the present study novel HA-based composites are realized and discussed. The samples can be sintered at a relatively low temperature (800 °C), thanks to the employment of a new glass (BG{sub C}a) with a reduced tendency to crystallize compared to the widely used 45S5 Bioglass®. The rich glassy phase, which can be preserved during the thermal treatment, has excellent effects in terms of in vitro bioactivity; moreover, compared to composites based on 45S5 Bioglass® having the same HA/glass proportions, the samples based on BG{sub C}a displayed an earlier response in terms of cell proliferation. - Highlights: ► New apatite/bioglass composites are proposed and sintered at low temperature. ► The samples' glassy phase is preserved and the apatite decomposition is avoided. ► The rich glassy phase in the samples results in an excellent bioactivity. ► The samples are able to support cell adhesion and proliferation. ► The samples support faster cell proliferation compared to 45S5Bioglass-composites.

  12. Competitive replacement of the native Vitis and Hedera taxa by invasive aliens: morphological, cytological and molecular evidences

    Directory of Open Access Journals (Sweden)

    Maria HOHN

    2012-10-01

    Full Text Available We describe here case studies of two woody climber species native to the broadleaf forests of the Carpathian basin. Wild grape (Vitis sylvestris C.C.Gmel., considered to be one of the ancestors of the domesticated grapevine (Vitis vinifera L. became a highly threatened species since the introduction of the American grape species as rootstocks for grapevine. Among these, especially, Riparian grape (Vitis riparia Minchx. escaped from the wine yards and by invading the natural habitats replaced the autochthonous wild grape. In consequence of the competitive exclusion Vitis sylvestris suffered a strong withdrawal along its native habitats. 20 morphological traits, including leaf shape and trichome structure were studied to tackle evidence of the introgressive hybridization among the alien and native taxa. Most of the studied Hungarian habitats were already dominated by hybrid specimens of Vitis taxa. Molecular analysis based on 8 nuclear microsatellites markers supported the morphological results. 

  13. Compression Molded Ultra High Molecular Weight Polyethylene-Hydroxyapatite-Aluminum Oxide-Carbon Nanotube Hybrid Composites for Hard Tissue Replacement

    Institute of Scientific and Technical Information of China (English)

    Ankur Gupta; Garima Tripathi; Debrupa Lahiri; Kantesh Balani

    2013-01-01

    Ultra high molecular weight polyethylene (UHMWPE) is widely used for articulating surfaces in total hip and knee replacements.In the present work,UHMWPE based polymer composites were synthesized by synergistic reinforcing of bioactive hydroxyapatite (HA),bioinert aluminum oxide (Al2O3),and carbon nanotubes (CNTs) using compression molding.Phase and microstructural analysis suggests retention of UHMWPE and reinforcing phases in the compression molded composites.Microstructural analysis elicited variation in densification due to the size effect of the reinforcing particles.The hybrid composites exhibited hardness,elastic modulus and toughness comparable to that of UHMWPE.The interfacial effect of reinforcement phases has evinced the effectiveness of Al2O3 over HA and CNT reinforcements,depicting synergistic enhancement in hardness and elastic modulus.Weak interfacial bonding of polymer matrix with HA and CNT requires utilization of coupling agents to achieve enhanced mechanical properties without deteriorating cytocompatible properties.

  14. Notch fatigue of ultrahigh molecular weight polyethylene (UHMWPE) used in total joint replacements.

    Science.gov (United States)

    Ansari, Farzana; Gludovatz, Bernd; Kozak, Adam; Ritchie, Robert O; Pruitt, Lisa A

    2016-07-01

    Ultrahigh molecular weight polyethylene (UHMWPE) has remained the primary polymer used in hip, knee and shoulder replacements for over 50 years. Recent case studies have demonstrated that catastrophic fatigue fracture of the polymer can severely limit device lifetime and are often associated with stress concentration (notches) integrated into the design. This study evaluates the influence of notch geometry on the fatigue of three formulations of UHMWPE that are in use today. A linear-elastic fracture mechanics approach is adopted to evaluate crack propagation as a function of notch root radius, heat treatment and Vitamin E additions. Specifically, a modified stress-intensity factor that accounts for notch geometry was utilized to model the crack driving force. The degree of notch plasticity for each material/notch combination was further evaluated using finite element methods. Experimental evaluation of crack speed as a function of stress intensity was conducted under cyclic tensile loading, taking crack length and notch plasticity into consideration. Results demonstrated that crack propagation in UHMWPE emanating from a notch was primarily affected by microstructural influences (cross-linking) rather than differences in notch geometry.

  15. Capillary crystallization and molecular-replacement solution of haemoglobin II from the clam Lucina pectinata

    International Nuclear Information System (INIS)

    The haemoglobin II from the clam L. pectinata has been crystallized using counter-diffusion in single capillary in the presence of agarose to improve crystal quality. Initial phases have been obtained by molecular replacement. Haemoglobin II is one of three haemoglobins present in the cytoplasm of the Lucina pectinata mollusc that inhabits the Caribbean coast. Using HBII purified from its natural source, crystallization screening was performed using the counter-diffusion method with capillaries of 0.2 mm inner diameter. Crystals of HbII suitable for data collection and structure determination were grown in the presence of agarose at 0.1%(w/v) in order to improve their quality. The crystals belong to the tetragonal space group P42212, with unit-cell parameters a = b = 73.92, c = 152.35 Å, and diffracted X-rays to a resolution of better than 2.0 Å. The asymmetric unit is a homodimer with a corresponding Matthews coefficient (VM) of 3.15 Å3 Da−1 and a solvent content of 61% by volume

  16. Notch fatigue of ultrahigh molecular weight polyethylene (UHMWPE) used in total joint replacements.

    Science.gov (United States)

    Ansari, Farzana; Gludovatz, Bernd; Kozak, Adam; Ritchie, Robert O; Pruitt, Lisa A

    2016-07-01

    Ultrahigh molecular weight polyethylene (UHMWPE) has remained the primary polymer used in hip, knee and shoulder replacements for over 50 years. Recent case studies have demonstrated that catastrophic fatigue fracture of the polymer can severely limit device lifetime and are often associated with stress concentration (notches) integrated into the design. This study evaluates the influence of notch geometry on the fatigue of three formulations of UHMWPE that are in use today. A linear-elastic fracture mechanics approach is adopted to evaluate crack propagation as a function of notch root radius, heat treatment and Vitamin E additions. Specifically, a modified stress-intensity factor that accounts for notch geometry was utilized to model the crack driving force. The degree of notch plasticity for each material/notch combination was further evaluated using finite element methods. Experimental evaluation of crack speed as a function of stress intensity was conducted under cyclic tensile loading, taking crack length and notch plasticity into consideration. Results demonstrated that crack propagation in UHMWPE emanating from a notch was primarily affected by microstructural influences (cross-linking) rather than differences in notch geometry. PMID:26919563

  17. An Aggregation Cache Replacement Algorithm Based on Ontology Clustering

    Institute of Scientific and Technical Information of China (English)

    ZHU Jiang; SHEN Qingguo; TANG Tang; LI Yongqiang

    2006-01-01

    This paper describes the theory, implementation, and experimental evaluation of an Aggregation Cache Replacement(ACR) algorithm. By considering application background, carefully choosing weight values, using a special formula to calculate the similarity, and clustering ontologies by similarity for getting more embedded deep relations, ACR combines the ontology similarity with the value of object and decides which object is to be replaced. We demonstrate the usefulness of ACR through experiments. (a)It is found that the aggregation tree is created wholly differently according to the application cases. Therefore, clustering can direct the content adaptation more accurately according to the user perception and can satisfy the user with different preferences. (b) After comparing this new method with widely-used algorithm Last-Recently-Used (LRU) and First-in-First-out(FIFO) method, it is found that ACR outperforms the later two in accuracy and usability. (c) It has a better semantic explanation and makes adaptation more personalized and more precise.

  18. Replacement of asymmetric synaptic profiles in the molecular layer of dentate gyrus following cycloheximide in the pilocarpine model in rats.

    Directory of Open Access Journals (Sweden)

    Simone eBittencourt

    2015-11-01

    Full Text Available Mossy fiber sprouting is among the best-studied forms of post-lesional synaptic plasticity and is regarded by many as contributory to seizures in both humans and animal models of epilepsy. It is not known whether mossy fiber sprouting increases the number of synapses in the molecular layer or merely replaces lost contacts. Using the pilocarpine model of status epilepticus to induce mossy fiber sprouting, and cycloheximide to block this sprouting, we evaluated at the ultrastructural level the number and type of asymmetric synaptic contacts in the molecular layer of the dentate gyrus. As expected, whereas pilocarpine-treated rats had dense silver grain deposits in the inner molecular layer (reflecting mossy fiber sprouting, pilocarpine+cycloheximide-treated animals did not differ from controls. Both groups of treated rats (Pilo group and CHX+Pilo group had reduced density of asymmetric synaptic profiles (putative excitatory synaptic contacts, which was greater for cycloheximide-treated animals. For both treated groups the loss of excitatory synaptic contacts was even greater in the outer molecular layer than in the best studied inner molecular layer (in which mossy fiber sprouting occurs. These results indicate that mossy fiber sprouting tends to replace lost synaptic contacts rather than increase the absolute number of contacts. We speculate that the overall result is more consistent with restored rather than with increased excitability.

  19. Repair or replacement of defective restorations by dentists in The Dental Practice-Based Research Network

    DEFF Research Database (Denmark)

    Gordan, Valeria V; Riley, Joseph L; Geraldeli, Saulo;

    2012-01-01

    The authors aimed to determine whether dentists in practices belonging to The Dental Practice-Based Research Network (DPBRN) were more likely to repair or to replace a restoration that they diagnosed as defective; to quantify dentists' specific reasons for repairing or replacing restorations; and...

  20. UHMWPE-based nanocomposite as a material for damaged cartilage replacement

    Energy Technology Data Exchange (ETDEWEB)

    Senatov, F.S., E-mail: Senatov@misis.ru [National University of Science and Technology “MISIS”, 119049, Leninskiy pr. 4, Moscow (Russian Federation); Kopylov, A.N.; Anisimova, N.Yu.; Kiselevsky, M.V. [N.N. Blokhin Russian Cancer Research Center, 115478, Kashirskoye sh. 23, Moscow (Russian Federation); Maksimkin, A.V. [National University of Science and Technology “MISIS”, 119049, Leninskiy pr. 4, Moscow (Russian Federation)

    2015-03-01

    In the present work dispersion-strengthened nanocomposites based on ultra-high molecular weight polyethylene (UHMWPE) after mechanical activation were studied. Mechanical activation was performed for hardening of the boundaries between the polymer particles, reducing the fusion defects and increasing of wear-resistance. Three types of samples were prepared: UHMWPE, UHMWPE/Al{sub 2}O{sub 3} nanocomposite and UHMWPE/Al{sub 2}O{sub 3} nanocomposite after mechanical activation. UHMWPE/Al{sub 2}O{sub 3} nanocomposites prepared with mechanical activation show the best mechanical properties in compression and higher wear-resistance. UHMWPE/Al{sub 2}O{sub 3} nanocomposites prepared with mechanical activation were chosen for in vivo study by orthotopical transplantation in rats. Animals' activity has been being monitored for 60 days after surgery. No signs of inflammation, cellular infiltration, destruction of material or bone–cartilage defect were found. Implanted sample has not changed its position of implantation, there were no any shifts. Obtained data shows that UHMWPE-based nanocomposite is a promising material for creating bioimplants for cartilage defect replacement. - Highlights: • Mechanical activation of UHMWPE composite leads to changing of fracture mechanism. • Mechanical activation leads to increasing of wear-resistance of UHMWPE composite. • The presence of Al{sub 2}O{sub 3} in grain boundaries of UHMWPE inhibits crack growth. • Complete integration of UHMWPE-based implant in cartilage defect of rat was shown. • UHMWPE/Al{sub 2}O{sub 3} nanocomposite may be recommended for use in cartilage replacement.

  1. VH Replacement Footprint Analyzer-I, a Java-Based Computer Program for Analyses of Immunoglobulin Heavy Chain Genes and Potential VH Replacement Products in Human and Mouse.

    Science.gov (United States)

    Huang, Lin; Lange, Miles D; Zhang, Zhixin

    2014-01-01

    VH replacement occurs through RAG-mediated secondary recombination between a rearranged VH gene and an upstream unrearranged VH gene. Due to the location of the cryptic recombination signal sequence (cRSS, TACTGTG) at the 3' end of VH gene coding region, a short stretch of nucleotides from the previous rearranged VH gene can be retained in the newly formed VH-DH junction as a "footprint" of VH replacement. Such footprints can be used as markers to identify Ig heavy chain (IgH) genes potentially generated through VH replacement. To explore the contribution of VH replacement products to the antibody repertoire, we developed a Java-based computer program, VH replacement footprint analyzer-I (VHRFA-I), to analyze published or newly obtained IgH genes from human or mouse. The VHRFA-1 program has multiple functional modules: it first uses service provided by the IMGT/V-QUEST program to assign potential VH, DH, and JH germline genes; then, it searches for VH replacement footprint motifs within the VH-DH junction (N1) regions of IgH gene sequences to identify potential VH replacement products; it can also analyze the frequencies of VH replacement products in correlation with publications, keywords, or VH, DH, and JH gene usages, and mutation status; it can further analyze the amino acid usages encoded by the identified VH replacement footprints. In summary, this program provides a useful computation tool for exploring the biological significance of VH replacement products in human and mouse.

  2. Replaceable Substructures for Efficient Part-Based Modeling

    KAUST Repository

    Liu, Han

    2015-05-01

    A popular mode of shape synthesis involves mixing and matching parts from different objects to form a coherent whole. The key challenge is to efficiently synthesize shape variations that are plausible, both locally and globally. A major obstacle is to assemble the objects with local consistency, i.e., all the connections between parts are valid with no dangling open connections. The combinatorial complexity of this problem limits existing methods in geometric and/or topological variations of the synthesized models. In this work, we introduce replaceable substructures as arrangements of parts that can be interchanged while ensuring boundary consistency. The consistency information is extracted from part labels and connections in the original source models. We present a polynomial time algorithm that discovers such substructures by working on a dual of the original shape graph that encodes inter-part connectivity. We demonstrate the algorithm on a range of test examples producing plausible shape variations, both from a geometric and from a topological viewpoint. © 2015 The Author(s) Computer Graphics Forum © 2015 The Eurographics Association and John Wiley & Sons Ltd. Published by John Wiley & Sons Ltd.

  3. Hydantoin-based molecular photoswitches.

    Science.gov (United States)

    Martínez-López, David; Yu, Meng-Long; García-Iriepa, Cristina; Campos, Pedro J; Frutos, Luis Manuel; Golen, James A; Rasapalli, Sivappa; Sampedro, Diego

    2015-04-17

    A new family of molecular photoswitches based on arylidenehydantoins is described together with their synthesis and photochemical and photophysical studies. A series of hydantoin derivatives have been prepared as single isomers using simple and versatile chemistry in good yields. Our studies show that the photostationary states of these compounds can be easily controlled by means of external factors, such as the light source or filters. Moreover, the detailed investigations proved that these switches are efficient (i.e., they make efficient use of the light energy, are high fatigue resistant, and are very photostable). In some cases, the switches can be completely turned on/off, a desirable feature for specific applications. A series of theoretical calculations have also been carried out to understand the photoisomerization mechanism at the molecular level. PMID:25806596

  4. UHMWPE-based nanocomposite as a material for damaged cartilage replacement.

    Science.gov (United States)

    Senatov, F S; Kopylov, A N; Anisimova, N Yu; Kiselevsky, M V; Maksimkin, A V

    2015-03-01

    In the present work dispersion-strengthened nanocomposites based on ultra-high molecular weight polyethylene (UHMWPE) after mechanical activation were studied. Mechanical activation was performed for hardening of the boundaries between the polymer particles, reducing the fusion defects and increasing of wear-resistance. Three types of samples were prepared: UHMWPE, UHMWPE/Al2O3 nanocomposite and UHMWPE/Al2O3 nanocomposite after mechanical activation. UHMWPE/Al2O3 nanocomposites prepared with mechanical activation show the best mechanical properties in compression and higher wear-resistance. UHMWPE/Al2O3 nanocomposites prepared with mechanical activation were chosen for in vivo study by orthotopical transplantation in rats. Animals' activity has been being monitored for 60days after surgery. No signs of inflammation, cellular infiltration, destruction of material or bone-cartilage defect were found. Implanted sample has not changed its position of implantation, there were no any shifts. Obtained data shows that UHMWPE-based nanocomposite is a promising material for creating bioimplants for cartilage defect replacement.

  5. Collaborative study for the calibration of replacement batches for the heparin low-molecular-mass for assay biological reference preparation.

    Science.gov (United States)

    Terao, E; Daas, A

    2016-01-01

    The European Pharmacopoeia (Ph. Eur.) prescribes the control of the activity of low molecular mass heparins by assays for anti-Xa and anti-IIa activities (monograph 0828), using a reference standard calibrated in International Units (IU). An international collaborative study coded BSP133 was launched in the framework of the Biological Standardisation Programme (BSP) run under the aegis of the Council of Europe and the European Commission to calibrate replacement batches for the dwindling stocks of the Heparin low-molecular-mass for assay Biological Reference Preparation (BRP) batch 8. Thirteen official medicines control and manufacturers laboratories from European and non-European countries took part in this study to calibrate two freeze-dried candidate batches against the 3rd International Standard (IS) for heparin, low molecular weight (11/176; 3rd IS). The Heparin low-molecular-mass for assay BRP (batch 8) was also included in the test panel to check the continuity between subsequent BRP batches. Taking into account the stability data, the results of this collaborative study and on the basis of the central statistical analysis performed at the European Directorate for the Quality of Medicines & HealthCare (EDQM), the 2 candidate batches were officially adopted by the Commission of the European Pharmacopoeia as Heparin low-molecular-mass for assay BRP batches 9 and 10 with assigned anti-Xa activities of 102 and 100 IU/vial and anti-IIa activities of 34 and 33 IU/vial respectively. PMID:27507705

  6. Purification, crystallization, preliminary X-ray diffraction and molecular-replacement studies of catfish (Clarias magur) haemoglobin

    International Nuclear Information System (INIS)

    Purification, crystallization, preliminary X-ray diffraction and molecular-replacement studies have been carried out on Clarias magur haemoglobin. Haemoglobin is an interesting physiologically significant protein composed of specific functional prosthetic haem and globin moieties. In recent decades, there has been substantial interest in attempting to understand the structural basis and functional diversity of fish haemoglobins (Hbs). Towards this end, purification, crystallization, preliminary X-ray diffraction and molecular-replacement studies have been carried out on Clarias magur Hb. Crystals were grown by the hanging-drop vapour-diffusion method using PEG 2000 and NaCl as precipitants. The crystals belonged to the primitive monoclinic system P2, with unit-cell parameters a = 98.35, b = 56.63, c = 112.88 Å, β = 100.22°; a complete data set was collected to a resolution of 2.4 Å. The Matthews coefficient of 2.42 Å3 Da−1 for the crystal indicated the presence of two α2β2 tetramers in the asymmetric unit

  7. Purification, crystallization, preliminary X-ray diffraction and molecular-replacement studies of great cormorant (Phalacrocorax carbo) haemoglobin

    Energy Technology Data Exchange (ETDEWEB)

    Jagadeesan, G. [Presidency College, Chennai 600 005 (India); Malathy, P.; Gunasekaran, K. [University of Madras, Chennai 600 025 (India); Harikrishna Etti, S. [GKM College of Engineering and Technology, Kamaraj Salai, Chennai 600 063 (India); Aravindhan, S., E-mail: aravindhanpresidency@gmail.com [Presidency College, Chennai 600 005 (India)

    2014-10-25

    The great cormorant hemoglobin has been isolated, purified and crystallized and the three dimensional structure is solved using molecular replacement technique. Haemoglobin is the iron-containing oxygen-transport metalloprotein that is present in the red blood cells of all vertebrates. In recent decades, there has been substantial interest in attempting to understand the structural basis and functional diversity of avian haemoglobins. Towards this end, purification, crystallization, preliminary X-ray diffraction and molecular-replacement studies have been carried out on cormorant (Phalacrocorax carbo) haemoglobin. Crystals were grown by the hanging-drop vapour-diffusion method using PEG 3350, NaCl and glycerol as precipitants. The crystals belonged to the trigonal system P3{sub 1}21, with unit-cell parameters a = b = 55.64, c = 153.38 Å, β = 120.00°; a complete data set was collected to a resolution of 3.5 Å. Matthews coefficient analysis indicated that the crystals contained a half-tetramer in the asymmetric unit.

  8. Replacing Lectures by Text-Based Flexible Learning: Students' Performance and Perceptions.

    Science.gov (United States)

    Green, John

    2002-01-01

    Presents the results of an extended evaluation program designed to test the effectiveness of text-based flexible learning as a replacement for 30-50% of the lectures in certain modules in conventional undergraduate courses in the School of Life Sciences at Napier University. Concludes that text-based flexible learning is an effective alternative…

  9. Molecular replacement study on form-B monoclinic crystal of insulin

    Institute of Scientific and Technical Information of China (English)

    定瑾晖; 万柱礼; 常文瑞; 梁栋材

    1996-01-01

    The form-B monodinic insulin crystal was obtained from the sodium citrate buffer with 1% zinc chloride, keeping phenolic content between 0.76% and 1.25%. Its space group is P21, cell constants are: a = 4.924nm, b=6.094nm, c=4.818nm, β=95.8°. There are 6 insulin molecules which form a hexamer. The initial phase was obtained by using rotation function program of X-PLOR program package and molecular packing program of our laboratory. The molecular model was chosen from 4 zinc bovine insulin hexamer. After the preliminary refinement by using the rnacromolecular rigid body refinement technique, the molecular model was further refined and adjusted by using the energy-minimizing stereochemically restrained least-squared refinement on the difference Fourier maps. The finial R-factor is 214% at 0.3nm resolution, the r.m.s. deviations from standard bond length and bond angle are 0.0022nm and 4.7°, respectively.

  10. Optimal replacement policies for dairy cows based on daily yield measurements

    DEFF Research Database (Denmark)

    Nielsen, Lars Relund; Jørgensen, Erik; Kristensen, Anders Ringgaard;

    2010-01-01

    describes the first step of developing an MDP model that can be integrated into a modern herd management system. A hierarchical MDP was formulated for the dairy cow replacement problem with stage lengths of 1 d. It can be used to assist the farmer in replacement decisions on a daily basis and is based...... on daily milk yield measurements that are available in modern milking systems. Bayesian updating was used to predict the performance of each cow in the herd and economic decisions were based on the prediction. Moreover, parameters in the model were estimated using data records of the specific herd under...

  11. Molecular characterisation of dengue virus type 1 reveals lineage replacement during circulation in Brazilian territory

    Directory of Open Access Journals (Sweden)

    Adriana Ribeiro Carneiro

    2012-09-01

    Full Text Available Dengue fever is the most important arbovirus infection found in tropical regions around the world. Dispersal of the vector and an increase in migratory flow between countries have led to large epidemics and severe clinical outcomes, such as dengue haemorrhagic fever and dengue shock syndrome. This study analysed the genetic variability of the dengue virus serotype 1 (DENV-1 in Brazil with regard to the full-length structural genes C/prM/M/E among 34 strains isolated during epidemics that occurred in the country between 1994-2011. Virus phylogeny and time of divergence were also evaluated with only the E gene of the strains isolated from 1994-2008. An analysis of amino acid differences between these strains and the French Guiana strain (FGA/89 revealed the presence of important nonsynonymous substitutions in the amino acid sequences, including residues E297 (Met→Thr and E338 (Ser→Leu. A phylogenetic analysis of E proteins comparing the studied isolates and other strains selected from the GenBank database showed that the Brazilian DENV-1 strains since 1982 belonged to genotype V. This analysis also showed that different introductions of strains from the 1990s represented lineage replacement, with the identification of three lineages that cluster all isolates from the Americas. An analysis of the divergence time of DENV-1 indicated that the lineage circulating in Brazil emerged from an ancestral lineage that originated approximately 44.35 years ago.

  12. Investigation on Molecular Non-covalent Interaction in the Sodium Dodecyl Benzene Sulfonatepolychrome Blue B-protein Replacement Reaction

    Institute of Scientific and Technical Information of China (English)

    GAO,Hong-Wen(郜洪文); WU,Ji-Rong(邬继荣); SHEN,Rong(沈荣)

    2004-01-01

    The molecular non-covalent interaction often originates from the electrostatic attraction and accords with the Langmuir isothermal adsorption. The sodium dodecyl benzene sulfonate (SDBS)-polychrome blue B (PCB)-protein [bovine serum albumin (BSA), ovalbumin (OVA) and myoglobin (MB)] ternary reaction has been investigated at Ph 3.88. Protein to replace PCB from the PCB-SDBS binding product was used to characterize the assembly of an invisible-spectral compound, SDBS, on proteins by measuring the variation of PCB light-absorption by the microsurface adsorption-spectral correction (MSASC) technique. The effect of ionic strength and temperature on the aggregation was studied. Results showed that the aggregates SDBS92·BSA, SDBS58·OVA and SDBS15·MB at 30 ℃ and SDBS83·BSA, SDBS39·OVA and SDBS10·MB at 50 ℃ are formed.

  13. Home-Based versus Hospital-Based Rehabilitation Program after Total Knee Replacement

    Directory of Open Access Journals (Sweden)

    Remedios López-Liria

    2015-01-01

    Full Text Available Objectives. To compare home-based rehabilitation with the standard hospital rehabilitation in terms of improving knee joint mobility and recovery of muscle strength and function in patients after a total knee replacement. Materials and Methods. A non-randomised controlled trial was conducted. Seventy-eight patients with a prosthetic knee were included in the study and allocated to either a home-based or hospital-based rehabilitation programme. Treatment included various exercises to restore strength and joint mobility and to improve patients’ functional capacity. The primary outcome of the trial was the treatment effectiveness measured by the Western Ontario and McMaster Universities Osteoarthritis Index (WOMAC. Results. The groups did not significantly differ in the leg side (right/left or clinical characteristics (P>0.05. After the intervention, both groups showed significant improvements (P<0.001 from the baseline values in the level of pain (visual analogue scale, the range of flexion-extension motion and muscle strength, disability (Barthel and WOMAC indices, balance, and walking. Conclusions. This study reveals that the rehabilitation treatments offered either at home or in hospital settings are equally effective.

  14. When is a central bank governor replaced? Evidence based on a new data set

    NARCIS (Netherlands)

    Dreher, Axel; Sturm, Jan-Egbert; de Haan, Jakob

    2010-01-01

    Using new data on the term in office of central bank governors for a large set of countries for 1970-2005, we estimate a model for the probability that a central bank governor is replaced before the end of his legal term in office. We formulate hypotheses based on the literature on the determinants

  15. [Assisted peritoneal dialysis: home-based renal replacement therapy for the elderly patient].

    Science.gov (United States)

    Wiesholzer, Martin

    2013-06-01

    The number of elderly patients with end stage renal disease is constantly increasing. Conventional hämodiaylsis as the mainstay of renal replacement therapy is often poorly tolerated by frail eldery patients with multiple comorbidities. Although many of these patients would prefer a home based dialysis treatment, the number of elderly patients using peritoneal dialysis (PD) is still low. Impaired physical and cognitive function often generates insurmountable barriers for self care peritoneal dialysis. Assisted peritoneal dialysis can overcome many of these barriers and give elderly patients the ability of a renal replacement therapy in their own homes respecting their needs. PMID:23797681

  16. [Molecular bases of prion diseases].

    Science.gov (United States)

    Pokrovskiĭ, V I; Kiselev, O I

    1998-01-01

    The paper briefly analyzes the origin of priones and their association with the cellular gene and homologous protein of diseases in man and animals. There is evidence for a direct relationship of the agents that cause spongious encephalitis in the cattle and a new type of Creutzfeldt-Jacob disease in man. The molecular organization of priones and the conformational cellular protein changes underlying the infectious activation of the cell homologue of priones. Emphasis is first laid on the capacity of the cell homologue of priones and their infectiously active derivative to bind to DNA or RNA. In the context of concepts of the priones yeasts an attempt was made to explain the reproduction through the altered control of translation of mRNA that encodes the cellular homologue of priones, which accounts for the duration of the incubation period of the disease. The infections caused by priones are referred to as the so-called slow infections. But in the context of the proposed hypothesis, an infective process in the tissues did not really have some typical signs of infection and resembles accumulation diseases more without the replicative burst typical of infectious processes. The paper gives data on the vital cycle of priones in infected animals and changes in the accumulation of an infective agent. This assesses the currently available diagnostic methods and gives preference to the methods which will be based on the use of monoclonal antibodies that specifically recognize the conformationally altered form of an infectious prione or on the identification of primary oligomeric forms which manifest the onset of amyloidization of the damaged tissues. The main conclusion of the paper is that protein prionization is a common biological phenomenon and the diseases caused by these processes will increase in number in the near future, which makes it necessary to develop diagnostic methods and universal treatments of diseases, such as bacterial infections by using antibiotics.

  17. Surface modification of ultra high molecular weight polyethylene with hyaluronan for total joint replacement application

    Science.gov (United States)

    Zhang, Min

    Hyaluronan (HA), a natural lubricant molecule present in mammalian synovial fluid, was introduced into the ultra high molecular weight polyethylene (UHMWPE) surface to improve its hydrophilicity, lubricity and wear resistance for orthopedic applications. Two novel hyaluronan derivatives were created so that micro-composites of hydrophilic HA and hydrophobic UHMWPE could be made by either a solvent infiltration or melt blending process. The silylated HA was hydrophobic and soluble in organic solvents, and thus was used in the solvent infiltration process. Preforms with interconnected micro-pores were used as the UHMWPE starting material to form a micro-composite with HA. With appropriate process parameters, a uniform HA film layer was produced on the micro-composite surface, which quickly hydrated in water, forming a lubricious surface film. The HA surface on the micro-composite was stable and resistant to enzymatic degradation. The effect of HA on the mechanical properties of UHMWPE was significant, but within ASTM guidelines for implant-grade UHMWPE. Compared with the control, the micro-composite had a decreased strength and increased elongation to failure. The HA-UHMWPE micro-composites significantly reduced wear and wear rates of UHMWPE, and the decreases were more significant for some sample treatments than others. A series of HA esters that could be used to create the microcomposites via melt blending was also developed by acylating silylated HA-CTA. HA esters with an acyl chain length greater than 10 carbon atoms melted before degrading. Thus, HA caprinate and higher esters are melt-processable. Future work will investigate the melt blending approach to manufacture microcomposites with hot-processed HA esters and UHMWPE powder.

  18. Copper Replaces Tin: A Copper based Gelling Catalyst for Poly-Urethane from Discarded Motherboard

    OpenAIRE

    Parasar, Bibudha; Jing, Gao Wen; Yuan, Dandan; KUN, Wang; WANG, Peng; Dasgupta, Arijit; Sahasrabudhe, Atharva; Barman, Soumitra; Yuan, Rongxin; Roy, Soumyajit

    2013-01-01

    A discarded motherboard based eco-friendly copper catalyst has been programmed to replace the industrially used tin based catalyst DBTDL. The catalyst has been characterized by UV-Vis spectroscopy, FT-IR and TEM. Using the catalyst reaction conditions is optimized and under the optimized condition, both polyurethane and polyurethane foam are prepared, thus proving the generality of the catalyst to be used in industries. A possible mechanism has also been proposed.

  19. Replacement of Co-base alloy for radiation exposure reduction in the primary system of PWR

    International Nuclear Information System (INIS)

    Of numerous Co-free alloys developed to replace Co-base stellite used in valve hardfacing material, two iron-base alloys of Armacor M and Tristelle 5183 and one nickel-base alloy of Nucalloy 488 were selected as candidate Co-free alloys, and Stellite 6 was also selected as a standard hardfacing material. These four alloys were welded on 316SS substrate using TIG welding method. The first corrosion test loop of KAERI simulating the water chemistry and operation condition of the primary system of PWR was designed and fabricated. Corrosion behaviors of the above four kinds of alloys were evaluated using this test loop under the condition of 300 deg C, 1500 psi. Microstructures of weldment of these alloys were observed to identify both matrix and secondary phase in each weldment. Hardnesses of weld deposit layer including HAZ and substrate were measured using micro-Vickers hardness tester. The status on the technology of Co-base alloy replacement in valve components was reviewed with respect to the classification of valves to be replaced, the development of Co-free alloys, the application of Co-free alloys and its experiences in foreign NPPs, and the Co reduction program in domestic NPPs and industries. 18 tabs., 20 figs., 22 refs. (Author)

  20. Cost Optimal Reliability Based Inspection and Replacement Planning of Piping Subjected to CO2 Corrosion

    DEFF Research Database (Denmark)

    Hellevik, S. G.; Langen, I.; Sørensen, John Dalsgaard

    1999-01-01

    A methodology for cost optimal reliability based inspection and replacement planning of piping subjected to CO2 corrosion is described. Both initial (design phase) and in-service planning are dealt with. The methodology is based on the application of methods for structural reliability analysis......, the inspection times and methods. In the design phase the nominal design wall thickness is also treated as an optimization parameter. The most important benefits gained through the application of the methodology are consistent evaluation of the consequences of different inspection and replacement plans...... within the framework of Bayesian decision theory. The planning problem is formulated as an optimization problem where the expected lifetime costs are minimized with a constraint on the minimum acceptable reliability level. The optimization parameters are the number of inspections in the expected lifetime...

  1. Affordance estimation for vision-based object replacement on a humanoid robot

    DEFF Research Database (Denmark)

    Mustafa, Wail; Wächter, Mirko; Szedmak, Sandor;

    2016-01-01

    In this paper, we address the problem of finding replacements of missing objects, involved in the execution of manipulation tasks. Our approach is based on estimating functional affordances for the unknown objects in order to propose replacements. We use a vision-based affordance estimation system...... large-scale datasets. The results indicate that the system is able to successfully predict the affordances of novel objects. We also implement our system on a humanoid robot and demonstrate the affordance estimation in a real scene....... utilizing object-wise global features and a multi-label learning method. This method also associates confidence values to the estimated affordances. We evaluate our approach on kitchen-related manipulation affordances. The evaluation also includes testing different scenarios for training the system using...

  2. [Molecular bases of cancer immunology].

    Science.gov (United States)

    Barrera-Rodríguez, R; Peralta-Zaragoza, O; Madrid-Marina, V

    1995-01-01

    The immune system is a tight network of different types of cells and molecules. The coordinated action of these elements mounts a precise immune response against tumor cells. However, these cells present several escape mechanisms, leading to tumor progression. This paper shows several cellular and molecular events involved in the regulation of the immune response against tumor cells. The interaction of several molecules such as MHC, TcR, adhesins, tumor antigens and cytokines are discussed, as well as the most recent knowledge about escape mechanisms and immunotherapy. PMID:7502157

  3. Spectral characterisation of colour printer based on a novel grey component replacement method

    Institute of Scientific and Technical Information of China (English)

    Jinyi Guo; Haisong Xu; M.Ronnier Luo; Binyu Wang

    2011-01-01

    Conventional printer characterisation models are generally based on the assumption that the densities of primary colours are additive.However,additivity failure frequently occurs in practice.We propose a novel grey component replacement(GCR) method based on the spectral density sub-additivity equations in this letter for spectral characterisation of a 4-ink colour printer.The method effectively correct the feasibility of the proposed method and to evaluate the model performance.Finally,the GCR model for characterising colour printer with high spectral and colorimetric prediction accuracy is established.

  4. Replacement of traditional lectures with computer-based tutorials: a case study

    Directory of Open Access Journals (Sweden)

    Derek Lavelle

    1996-12-01

    Full Text Available This paper reports on a pilot project with a group of 60 second-year undergraduates studying the use of standard forms of contract in the construction industry. The project entailed the replacement of two of a series of nine scheduled lectures with a computer-based tutorial. The two main aims of the project were to test the viability of converting existing lecture material into computer-based material on an in-house production basis, and to obtain feedback from the student cohort on their behavioural response to the change in media. The effect on student performance was not measured at this stage of development.

  5. Carbon-based ion and molecular channels

    Science.gov (United States)

    Sint, Kyaw; Wang, Boyang; Kral, Petr

    2008-03-01

    We design ion and molecular channels based on layered carboneous materials, with chemically-functionalized pore entrances. Our molecular dynamics simulations demonstrate that these ultra-narrow pores, with diameters around 1 nm, are highly selective to the charges and sizes of the passing (Na^+ and Cl^-) ions and short alkanes. We demonstrate that the molecular flows through these pores can be easily controlled by electrical and mechanical means. These artificial pores could be integrated in fluidic nanodevices and lab-on-a-chip techniques with numerous potential applications. [1] Kyaw Sint, Boyang Wang and Petr Kral, submitted. [2] Boyang Wang and Petr Kral, JACS 128, 15984 (2006).

  6. Navigated non-image-based positioning of the acetabulum during total hip replacement

    OpenAIRE

    Jenny, Jean-Yves; Boeri, Cyril; Dosch, Jean-Claude; Uscatu, Marius; Ciobanu, Eugen

    2007-01-01

    We tested the hypothesis that the non-image-based navigation system used in our department was able to measure accurately the 3D positioning of the acetabular cup of a total hip replacement (THR) and to increase the accuracy of its implantation during THR. We studied 50 consecutive navigated implantations of a THR and compared the intra-operative measurement of the cup by the navigation system to the post-operative measurement by computed tomography (CT) scan. The mean difference between the ...

  7. Replacing HDDs with Solid-State Flash Disks in PXIbus-Based Systems

    International Nuclear Information System (INIS)

    New security features, constantly decreasing prices, solid-state Flash disks are becoming a popular alternative for replacing failure-prone mechanical Hard Disk Drives (HDDs) in PXIbus-based military systems. The key component in high-capacity solid-state Flash disks is NAND Flash, but with a specification that shows only 100,000-300,000 write/erase cycles, engineers may be concerned that the lifetime of Flash disks cannot meet their application requirements. With the right Flash management, Flash disks are able to provide the reliability and endurance that military applications need

  8. Bioassays Based on Molecular Nanomechanics

    Directory of Open Access Journals (Sweden)

    Arun Majumdar

    2002-01-01

    Full Text Available Recent experiments have shown that when specific biomolecular interactions are confined to one surface of a microcantilever beam, changes in intermolecular nanomechanical forces provide sufficient differential torque to bend the cantilever beam. This has been used to detect single base pair mismatches during DNA hybridization, as well as prostate specific antigen (PSA at concentrations and conditions that are clinically relevant for prostate cancer diagnosis. Since cantilever motion originates from free energy change induced by specific biomolecular binding, this technique is now offering a common platform for label-free quantitative analysis of protein-protein binding, DNA hybridization DNA-protein interactions, and in general receptor-ligand interactions. Current work is focused on developing “universal microarrays” of microcantilever beams for high-throughput multiplexed bioassays.

  9. The New Darwinism of the Payment System: Will Bitcoin Replace our Cash-based Society?

    Directory of Open Access Journals (Sweden)

    Wonglimpiyarat J

    2016-01-01

    Full Text Available This paper is concerned with the new Darwinism of the payment system. The researcher discusses the payment system to understand if Bitcoin would replace our cash-based society. The analysis is based on the technology S-curve and Schumpeter’s model of economic development. At present, there are problems hindering Bitcoin innovation to achieve a wide adoption as the innovation is not well received by the government central banks around the world. It is interesting to see that the swing of S-curves is not strong enough to cause a paradigm shift according to the Schumpeterian concept of creative destruction. The results have shown parallel S-curve trajectories of electronic money innovations signifying a move from a cash-based economy towards a less cash society. The study provides useful implications to support the diffusion of Bitcoin innovation.

  10. Molecular magnetic materials based on porphyrin macrocyles

    OpenAIRE

    ÖNAL, Emel

    2014-01-01

    The preparation of Molecule-Based Magnets is based on the assembling carriers of magnetic moment. These may be the metal ions only with diamagnetic linkers or the metal ions connected through open-shell organic molecule. The building of novel Molecule-Based Magnets architectures following the metal-radical approach relies on the design of innovative open-shell organic molecular blocks. In this regard, we focus our strategy on the synthesis of porphyrins incorporating free radicals. Indeed, po...

  11. Innovative Pharmacological Therapies for the Hemophilias Not Based on Deficient Factor Replacement.

    Science.gov (United States)

    Mannucci, Pier Mannuccio; Mancuso, Maria Elisa; Santagostino, Elena; Franchini, Massimo

    2016-07-01

    In recent years, advances in the pharmacological treatment of hemophilias A and B have mainly focused on the development of long-acting factor (F)VIII and FIX products. Alternative approaches not based on the replacement of the missing factor have also been explored, with the aim of producing therapeutic agents with reduced immunogenicity and yet equally effective in patients with or without inhibitors. These new classes of hemostatic agents act mainly by bypassing the need of FVIII and FIX in tenase formation, quenching anticoagulant pathways, enhancing the activity of some coagulation factors or stabilizing the fibrin clot. Current knowledge on the status of development of these novel molecules is summarized in this narrative review. We also surmise that the main interests for these products not based on the replacement of FVIII or FIX in deficient patients pertain to the potential for bleeding prevention in inhibitor patients, an earlier and easier prophylaxis implementation thanks to subcutaneous administration and prolonged half-life, and a low immunogenicity with the potential for prevention of inhibitor development in high-risk patients. PMID:27148843

  12. Calixarene-based receptors for molecular recognition

    OpenAIRE

    YILMAZ, Mustafa; ERDEMİR, Serkan

    2013-01-01

    Calixarene-based molecular receptors have been a widely developing area in material science and technology for the last few decades. Due to their bowl-shaped geometry, calixarene macrocycles are used as hosts allowing organic and inorganic guests to coordinate/sorb onto their cavity. This work briefly reviews the recent development of calixarenes.

  13. Older adults' perceptions of pictograph-based discharge instructions after hip replacement surgery.

    Science.gov (United States)

    Choi, Jeungok

    2013-07-01

    Current text-based discharge instructions are unsuitable for low-literate older adults who have difficulty following written action-based instructions. To address this issue, we developed discharge instructions for low-literate older adults after hip replacement surgery using pictographs (i.e., simple line drawings with stick figures showing explicit care actions). The aim of this focus group study was to examine the acceptability and comprehension of these instructions to 15 low-literate older adults. Participants perceived that the pictograph-based discharge instructions helped them understand the intended health care messages, especially for step-by-step procedures of discharge actions. The black-and-white line drawings were well received by all participants of various race/ethnicity. A pictograph-based approach is an effective strategy for developing discharge instructions not only for patients with low literacy skills in acute health care settings, but also for immigrants with significant communication challenges. Future research is suggested to compare the effects of pictograph-based and text-based instructions on adherence to instructions and health outcomes.

  14. Ligand placement based on prior structures: the guided ligand-replacement method

    Energy Technology Data Exchange (ETDEWEB)

    Klei, Herbert E. [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Bristol-Myers Squibb, Princeton, NJ 08543-4000 (United States); Moriarty, Nigel W., E-mail: nwmoriarty@lbl.gov; Echols, Nathaniel [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Terwilliger, Thomas C. [Los Alamos National Laboratory, Los Alamos, NM 87545-0001 (United States); Baldwin, Eric T. [Bristol-Myers Squibb, Princeton, NJ 08543-4000 (United States); Natural Discovery LLC, Princeton, NJ 08542-0096 (United States); Pokross, Matt; Posy, Shana [Bristol-Myers Squibb, Princeton, NJ 08543-4000 (United States); Adams, Paul D. [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); University of California at Berkeley, Berkeley, CA 94720-1762 (United States)

    2014-01-01

    A new module, Guided Ligand Replacement (GLR), has been developed in Phenix to increase the ease and success rate of ligand placement when prior protein-ligand complexes are available. The process of iterative structure-based drug design involves the X-ray crystal structure determination of upwards of 100 ligands with the same general scaffold (i.e. chemotype) complexed with very similar, if not identical, protein targets. In conjunction with insights from computational models and assays, this collection of crystal structures is analyzed to improve potency, to achieve better selectivity and to reduce liabilities such as absorption, distribution, metabolism, excretion and toxicology. Current methods for modeling ligands into electron-density maps typically do not utilize information on how similar ligands bound in related structures. Even if the electron density is of sufficient quality and resolution to allow de novo placement, the process can take considerable time as the size, complexity and torsional degrees of freedom of the ligands increase. A new module, Guided Ligand Replacement (GLR), was developed in Phenix to increase the ease and success rate of ligand placement when prior protein–ligand complexes are available. At the heart of GLR is an algorithm based on graph theory that associates atoms in the target ligand with analogous atoms in the reference ligand. Based on this correspondence, a set of coordinates is generated for the target ligand. GLR is especially useful in two situations: (i) modeling a series of large, flexible, complicated or macrocyclic ligands in successive structures and (ii) modeling ligands as part of a refinement pipeline that can automatically select a reference structure. Even in those cases for which no reference structure is available, if there are multiple copies of the bound ligand per asymmetric unit GLR offers an efficient way to complete the model after the first ligand has been placed. In all of these applications, GLR

  15. A nanoplasmonic switch based on molecular machines

    KAUST Repository

    Zheng, Yue Bing

    2009-06-01

    We aim to develop a molecular-machine-driven nanoplasmonic switch for its use in future nanophotonic integrated circuits (ICs) that have applications in optical communication, information processing, biological and chemical sensing. Experimental data show that an Au nanodisk array, coated with rotaxane molecular machines, switches its localized surface plasmon resonances (LSPR) reversibly when it is exposed to chemical oxidants and reductants. Conversely, bare Au nanodisks and disks coated with mechanically inert control compounds, do not display the same switching behavior. Along with calculations based on time-dependent density functional theory (TDDFT), these observations suggest that the nanoscale movements within surface-bound "molecular machines" can be used as the active components in plasmonic devices. ©2009 IEEE.

  16. Nonadiabatic Molecular Dynamics Based on Trajectories

    Directory of Open Access Journals (Sweden)

    Felipe Franco de Carvalho

    2013-12-01

    Full Text Available Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods based on quantum or classical trajectories. Among these techniques, trajectory surface hopping constitutes an interesting compromise between accuracy and efficiency for the simulation of medium- to large-scale molecular systems. This approach is, however, based on non-rigorous approximations that could compromise, in some cases, the correct description of the nonadiabatic effects under consideration and hamper a systematic improvement of the theory. With the help of an in principle exact description of nonadiabatic dynamics based on Bohmian quantum trajectories, we will investigate the origin of the main approximations in trajectory surface hopping and illustrate some of the limits of this approach by means of a few simple examples.

  17. Handbook of camera monitor systems the automotive mirror-replacement technology based on ISO 16505

    CERN Document Server

    2016-01-01

    This handbook offers a comprehensive overview of Camera Monitor Systems (CMS), ranging from the ISO 16505-based development aspects to practical realization concepts. It offers readers a wide-ranging discussion of the science and technology of CMS as well as the human-interface factors of such systems. In addition, it serves as a single reference source with contributions from leading international CMS professionals and academic researchers. In combination with the latest version of UN Regulation No. 46, the normative framework of ISO 16505 permits CMS to replace mandatory rearview mirrors in series production vehicles. The handbook includes scientific and technical background information to further readers’ understanding of both of these regulatory and normative texts. It is a key reference in the field of automotive CMS for system designers, members of standardization and regulation committees, engineers, students and researchers.

  18. Condition-based inspection/replacement policies for non-monotone deteriorating systems with environmental covariates

    Energy Technology Data Exchange (ETDEWEB)

    Zhao Xuejing [Universite de Technologie de Troyes, Institut Charles Delaunay and STMR UMR CNRS 6279, 12 rue Marie Curie, 10010 Troyes (France); School of mathematics and statistics, Lanzhou University, Lanzhou 730000 (China); Fouladirad, Mitra, E-mail: mitra.fouladirad@utt.f [Universite de Technologie de Troyes, Institut Charles Delaunay and STMR UMR CNRS 6279, 12 rue Marie Curie, 10010 Troyes (France); Berenguer, Christophe [Universite de Technologie de Troyes, Institut Charles Delaunay and STMR UMR CNRS 6279, 12 rue Marie Curie, 10010 Troyes (France); Bordes, Laurent [Universite de Pau et des Pays de l' Adour, LMA UMR CNRS 5142, 64013 PAU Cedex (France)

    2010-08-15

    The aim of this paper is to discuss the problem of modelling and optimising condition-based maintenance policies for a deteriorating system in presence of covariates. The deterioration is modelled by a non-monotone stochastic process. The covariates process is assumed to be a time-homogenous Markov chain with finite state space. A model similar to the proportional hazards model is used to show the influence of covariates on the deterioration. In the framework of the system under consideration, an appropriate inspection/replacement policy which minimises the expected average maintenance cost is derived. The average cost under different conditions of covariates and different maintenance policies is analysed through simulation experiments to compare the policies performances.

  19. Replacing SUs with incretin-based therapies for type 2 diabetes mellitus: challenges and feasibility

    DEFF Research Database (Denmark)

    Knop, Filip K; Holst, Jens Juul; Vilsbøll, Tina

    2008-01-01

    Type 2 diabetes mellitus (T2DM) is a progressive disease characterized by insulin resistance, a steady decline in glucose-induced insulin secretion (most likely caused by a progressive decrease in functional beta-cell mass), and inappropriately regulated glucagon secretion; in combination...... with increased beta-cell apoptosis, suggesting that SU may actually accelerate the progressive decrease in beta-cell mass, thereby promoting the need for insulin replacement. In contrast, the newly developed incretin-based therapies for T2DM employ the beta-cell-preserving properties of incretin hormones......, these effects result in hyperglycemia. In 1958, sulfonylurea (SU) was introduced to the market as one of the first oral treatments for T2DM. Since then, the ability of SU to stimulate the release of insulin from pancreatic beta-cells by the closure of ATP-sensitive K+-channels has been employed as one...

  20. Radar Scan Strategies for the Patrick Air Force Base Weather Surveillance Radar, Model-74C, Replacement

    Science.gov (United States)

    Short, David

    2008-01-01

    The 45th Weather Squadron (45 WS) is replacing the Weather Surveillance Radar, Model 74C (WSR-74C) at Patrick Air Force Base (PAFB), with a Doppler, dual polarization radar, the Radtec 43/250. A new scan strategy is needed for the Radtec 43/250, to provide high vertical resolution data over the Kennedy Space Center (KSC) and Cape Canaveral Air Force Station (CCAFS) launch pads, while taking advantage of the new radar's advanced capabilities for detecting severe weather phenomena associated with convection within the 45 WS area of responsibility. The Applied Meteorology Unit (AMU) developed several scan strategies customized for the operational needs of the 45 WS. The AMU also developed a plan for evaluating the scan strategies in the period prior to operational acceptance, currently scheduled for November 2008.

  1. Effect of early progressive resistance training compared with home-based exercise after total hip replacement

    DEFF Research Database (Denmark)

    Mikkelsen, Lone Ramer; Mechlenburg, Inger; Søballe, Kjeld;

    Introduction Muscle strength and physical function deficits persist after total hip replacement (THR). Training effect evidence after THR is lacking. This study investigates the effect of supervised progressive resistance training in early post-THR rehabilitation on muscle strength and functional...... performance. Material and Method 73 THR patients with preoperative self-assessed disability (HOOS ADL score≤67) were randomly assigned to a control group (CG, home-based exercise 7 days/week) or an intervention group (IG, home-based exercise 5 days/week and resistance training of hip and thigh muscles 2 days...... in CG (1.58 [0.8;2.4] sec) (p=0.05). No significant differences were found in stair test; yet, borderline significance (p=0.06-0.09) favoured IG in STS and isometric strength. Conclusion 7 days/week of home-based exercise was just as effective as 5 days/week of home-based exercise plus 2 days/week of...

  2. Towards the molecular bases of polymerase dynamics

    International Nuclear Information System (INIS)

    One aspect of the strong relationship that is known to exist between the processes of DNA replication and transcription is manifest in the coupling of the rates of movement of the replication fork (rf) and RNA polymerase (rt). We address two issues concerning the largely unexplored area of polymerase dynamics: (i) The validity of an approximate kinematic formula linking rf and rt suggested by experiments in which transcription is initiated in some prokaryotes with the antibiotic streptolydigin, and (ii) What are the molecular bases of the kinematic formula? An analysis of the available data suggests possible molecular bases for polymerase dynamics. In particular, we are led to a hypothesis: In active chromatin rt may depend on the length (λt) of the transcript of the primary messenger RNA (pre-mRNA). This new effect is subject to experimental verification. We discuss possible experiments that may be performed in order to test this prediction. (author). Refs, 6 tabs

  3. Decimal Integer Multiplication based on Molecular Beacons

    Directory of Open Access Journals (Sweden)

    Jing Wang

    2013-12-01

    Full Text Available Due to the enhancement of circuit integration level, and the accelerating of working frequency of traditional computer, it requires components dimension must be constantly decreased. So encapsulation, etching and other problems of chip are becoming more and more difficult to solve, which causes its performance also become unstable. In order to overcome this problem, DNA computing as a new kind of molecular computing mode, with its high parallelism, huge amounts of storage capacity, low energy consumption advantages has received extensive attention. Being the same with traditional electronic computer, DNA computer is composed by arithmetic operations such as addition, subtraction, multiplication and dividing and basic logic units such as AND, OR, NON gate. This paper puts forward a new method to realize decimal integer multiplication based on molecular beacons. The algorithm firstly converts decimal integer to binary number, and then resolves the multiplication process into multiplication of current bit and addition of intermediate result after shifting two steps. Molecular beacon is used as multiplying unit, coding sequence is used as multiplier in this method. Based on the working principle of molecular beacon, multiplication operation of two one-bit binary is simulated. And by recording fluorescence status of molecular beacon to observe intermediate result and carry-bit situation, the final result can be obtained through addition after shifting. Examples prove that this method can realize decimal integer multiplication rapidly and accurately. This method is similar to multiplication system in traditional electronic computer, and it provides a simple, easier operation method for DNA computer to realize arithmetic operation.

  4. Progress on RNAi-based molecular medicines

    OpenAIRE

    Chen J; Xie JP

    2012-01-01

    Jing Chen, Jianping XieInstitute of Modern Biopharmaceuticals, State Key Laboratory Breeding Base of Ministry of Education Eco-Environment of the Three Gorges Reservoir Region, School of Life Sciences, Southwest University, Chongqing, ChinaAbstract: RNA interference (RNAi) is a promising strategy to suppress the expression of disease-relevant genes and induce post-transcriptional gene silencing. Their simplicity and stability endow RNAi with great advantages in molecular medicine. Several RNA...

  5. Total ankle replacement: a population-based study of 515 cases from the Finnish Arthroplasty Register

    Science.gov (United States)

    Koivu, Helka; Eskelinen, Antti; Ikävalko, Mikko; Paavolainen, Pekka; Remes, Ville

    2010-01-01

    Background and purpose Although total ankle replacement (TAR) is a recognized procedure for treatment of the painful arthritic ankle, the best choice of implant and the long-term results are still unknown. We evaluated the survival of two TAR designs and factors associated with survival using data from the nationwide arthroplasty registry in Finland. Methods 573 primary TARs were performed during the period 1982–2006 because of rheumatic, arthritic, or posttraumatic ankle degeneration. We selected contemporary TAR designs that were each used in more than 40 operations, including the S.T.A.R. (n = 217) and AES (n = 298), to assess their respective survival rates. The mean age of the patients was 55 (17–86) years and 63% of operations were performed in women. Kaplan-Meier analysis and the Cox regression model were used for survival analysis. The effects of age, sex, diagnosis, and hospital volume were also studied. Results The annual incidence of TAR was 1.5 per 105 inhabitants. The 5-year overall survivorship for the whole TAR cohort was 83% (95% CI: 81–86), which agrees with earlier reports. The most frequent reasons for revision were aseptic loosening of one or both of the prosthesis components (39%) and instability (39%). We found no difference in survival rate between the S.T.A.R. and AES designs. Furthermore, age, sex, diagnosis, and hospital volume ( 100 replacements in each of 17 hospitals) did not affect the TAR survival. Interpretation Based on our findings, we cannot conclude that any prosthesis was superior to any other. A high number of technical errors in primary TARs suggests that this low-volume field of implant arthroplasty should be centralized to fewer units. PMID:20180720

  6. Replacing fossil based plastic performance products by bio-based plastic products-Technical feasibility

    NARCIS (Netherlands)

    Oever, van den Martien; Molenveld, Karin

    2016-01-01

    Larger scale market introduction of new bio-based products requires a clear advantage regarding sustainability, as well as an adequate techno-economic positioning relative to fossil based products. In a previous paper [Broeren et al., 2016], LCA results per kg and per functionality equivalent of

  7. Suported by Replacement Policy for Caching World-Wide Web Documents Based on Site-Graph Model

    Institute of Scientific and Technical Information of China (English)

    庄伟强; 胡敏; 王鼎兴; 郑纬民; 沈美明

    2001-01-01

    The hit rate, a major metric for evaluating proxy caches, is mostly limited by the replacementstrategy of proxy caches. However, in traditional proxy caches, the hit rate does not usually successfullypredict how well a proxy cache will perform because the proxy cache counts any hit in its caching space whichhas many pages without useful information, so its replacement strategy fails to determine which pages to keepand which to release. The proxy cache efficiency can be measured more accurately using the valid hit rateintroduced in this paper. An efficient replacement strategy based on the Site-Graph model for WWW(World-Wide Web) documents is also discussed in this paper. The model analyzes user access behavior as abasis for the replacement strategy. Simulation results demonstrate that the replacement strategy improvesproxy cache efficiency.``

  8. Hypophosphatemia on the intensive care unit: individualized phosphate replacement based on serum levels and distribution volume.

    NARCIS (Netherlands)

    Bech, A.; Blans, M.; Raaijmakers, M.; Mulkens, C.; Telting, D.; Boer, H. de

    2013-01-01

    BACKGROUND: Hypophosphatemia occurs in about 25% of patients admitted to the intensive care unit. To date, a safe and validated phosphate replacement protocol is not available. OBJECTIVE: To evaluate an individualized phosphate replacement regimen. DESIGN: Fifty consecutive intensive care unit patie

  9. Development of Low-Fat Soft Dough Biscuits Using Carbohydrate-Based Fat Replacers.

    Science.gov (United States)

    Chugh, Bhawna; Singh, Gurmukh; Kumbhar, B K

    2013-01-01

    Experiments were conducted to develop low-fat soft dough biscuits using carbohydrate-based fat replacers (maltodextrin and guar gum). A central composite rotatable design was used to optimise the level of sugar 24-36%, composite fat (fat 10.5-24.5%, maltodextrin 10.4-24%, and guar gum 0.1-0.5%), ammonium bicarbonate 0.5-2.5%, and water 20-24% for production of low-fat biscuits. Diameter (P fat (P fat biscuits was sugar 31.7 g, fat 13.55 g, maltodextrin 21.15 g, guar gum 0.3 g, ammonium bicarbonate 2.21 g, and water 21 mL based on 100 g flour. The fat level in the optimised low-fat biscuit formulation was found to be 8.48% as compared to 22.65% in control; therefore, the reduction in fat was 62.5%.

  10. Development of Low-Fat Soft Dough Biscuits Using Carbohydrate-Based Fat Replacers

    Directory of Open Access Journals (Sweden)

    Bhawna Chugh

    2013-01-01

    Full Text Available Experiments were conducted to develop low-fat soft dough biscuits using carbohydrate-based fat replacers (maltodextrin and guar gum. A central composite rotatable design was used to optimise the level of sugar 24–36%, composite fat (fat 10.5–24.5%, maltodextrin 10.4–24%, and guar gum 0.1–0.5%, ammonium bicarbonate 0.5–2.5%, and water 20–24% for production of low-fat biscuits. Diameter and stress-strain ratio decreased significantly with increase in the amount of sugar. There was a significant decrease in spread ratio at high amount of water. Hardness was significantly affected by the interactions of ammonium bicarbonate with sugar and fat . The optimum level of ingredients obtained for low-fat biscuits was sugar 31.7 g, fat 13.55 g, maltodextrin 21.15 g, guar gum 0.3 g, ammonium bicarbonate 2.21 g, and water 21 mL based on 100 g flour. The fat level in the optimised low-fat biscuit formulation was found to be 8.48% as compared to 22.65% in control; therefore, the reduction in fat was 62.5%.

  11. Competitive replacement of the native Vitis and Hedera taxa by invasive aliens: morphological, cytological and molecular evidences

    OpenAIRE

    Maria HOHN; Bodor, Péter; Márta BENYEI-HIMMER; Ferenczi, Júlia; Bisztray, György Dénes

    2012-01-01

    We describe here case studies of two woody climber species native to the broadleaf forests of the Carpathian basin. Wild grape (Vitis sylvestris C.C.Gmel.), considered to be one of the ancestors of the domesticated grapevine (Vitis vinifera L.) became a highly threatened species since the introduction of the American grape species as rootstocks for grapevine. Among these, especially, Riparian grape (Vitis riparia Minchx.) escaped from the wine yards and by invading the natural habitats replac...

  12. Residue contacts predicted by evolutionary covariance extend the application of ab initio molecular replacement to larger and more challenging protein folds.

    Science.gov (United States)

    Simkovic, Felix; Thomas, Jens M H; Keegan, Ronan M; Winn, Martyn D; Mayans, Olga; Rigden, Daniel J

    2016-07-01

    For many protein families, the deluge of new sequence information together with new statistical protocols now allow the accurate prediction of contacting residues from sequence information alone. This offers the possibility of more accurate ab initio (non-homology-based) structure prediction. Such models can be used in structure solution by molecular replacement (MR) where the target fold is novel or is only distantly related to known structures. Here, AMPLE, an MR pipeline that assembles search-model ensembles from ab initio structure predictions ('decoys'), is employed to assess the value of contact-assisted ab initio models to the crystallographer. It is demonstrated that evolutionary covariance-derived residue-residue contact predictions improve the quality of ab initio models and, consequently, the success rate of MR using search models derived from them. For targets containing β-structure, decoy quality and MR performance were further improved by the use of a β-strand contact-filtering protocol. Such contact-guided decoys achieved 14 structure solutions from 21 attempted protein targets, compared with nine for simple Rosetta decoys. Previously encountered limitations were superseded in two key respects. Firstly, much larger targets of up to 221 residues in length were solved, which is far larger than the previously benchmarked threshold of 120 residues. Secondly, contact-guided decoys significantly improved success with β-sheet-rich proteins. Overall, the improved performance of contact-guided decoys suggests that MR is now applicable to a significantly wider range of protein targets than were previously tractable, and points to a direct benefit to structural biology from the recent remarkable advances in sequencing. PMID:27437113

  13. Residue contacts predicted by evolutionary covariance extend the application of ab initio molecular replacement to larger and more challenging protein folds

    Directory of Open Access Journals (Sweden)

    Felix Simkovic

    2016-07-01

    Full Text Available For many protein families, the deluge of new sequence information together with new statistical protocols now allow the accurate prediction of contacting residues from sequence information alone. This offers the possibility of more accurate ab initio (non-homology-based structure prediction. Such models can be used in structure solution by molecular replacement (MR where the target fold is novel or is only distantly related to known structures. Here, AMPLE, an MR pipeline that assembles search-model ensembles from ab initio structure predictions (`decoys', is employed to assess the value of contact-assisted ab initio models to the crystallographer. It is demonstrated that evolutionary covariance-derived residue–residue contact predictions improve the quality of ab initio models and, consequently, the success rate of MR using search models derived from them. For targets containing β-structure, decoy quality and MR performance were further improved by the use of a β-strand contact-filtering protocol. Such contact-guided decoys achieved 14 structure solutions from 21 attempted protein targets, compared with nine for simple Rosetta decoys. Previously encountered limitations were superseded in two key respects. Firstly, much larger targets of up to 221 residues in length were solved, which is far larger than the previously benchmarked threshold of 120 residues. Secondly, contact-guided decoys significantly improved success with β-sheet-rich proteins. Overall, the improved performance of contact-guided decoys suggests that MR is now applicable to a significantly wider range of protein targets than were previously tractable, and points to a direct benefit to structural biology from the recent remarkable advances in sequencing.

  14. Greenhouse gas emissions from the treatment of household plastic containers and packaging: replacement with biomass-based materials.

    Science.gov (United States)

    Yano, Junya; Hirai, Yasuhiro; Sakai, Shin-ichi; Tsubota, Jun

    2014-04-01

    The purpose of this study was to quantify the life-cycle greenhouse gas (GHG) emissions reduction that could be achieved by replacement of fossil-derived materials with biodegradable, biomass-based materials for household plastic containers and packaging, considering a variety of their treatment options. The biomass-based materials were 100% polylactide or a combination of polybutylene succinate adipate and polylactide. A scenario analysis was conducted considering alternative recycling methods. Five scenarios were considered: two for existing fossil-derived materials (the current approach in Japan) and the three for biomass-based materials. Production and waste disposal of 1 m(3) of plastic containers and packaging from households was defined as the functional unit. The results showed that replacement of fossil-derived materials with biomass-based materials could reduce life-cycle GHG emissions by 14-20%. Source separation and recycling should be promoted. When the separate collection ratio reached 100%, replacement with biomass-based materials could potentially reduce GHG emissions by 31.9%. Food containers are a priority for replacement, because they alone could reduce GHG emissions by 10%. A recycling system for biomass-based plastics must be carefully designed, considering aspects such as the transition period from fossil-derived plastics to biomass-based plastics.

  15. Statistical Analyses of Optimum Partial Replacement of Cement by Fly Ash Based on Complete Consumption of Calcium Hydroxide

    Directory of Open Access Journals (Sweden)

    Ouypornprasert Winai

    2016-01-01

    Full Text Available The objectives of this technical paper were to propose the optimum partial replacement of cement by fly ash based on the complete consumption of calcium hydroxide from hydration reactions of cement and the long-term strength activity index based on equivalent calcium silicate hydrate as well as the propagation of uncertainty due to randomness inherent in main chemical compositions in cement and fly ash. Firstly the hydration- and pozzolanic reactions as well as stoichiometry were reviewed. Then the optimum partial replacement of cement by fly ash was formulated. After that the propagation of uncertainty due to main chemical compositions in cement and fly ash was discussed and the reliability analyses for applying the suitable replacement were reviewed. Finally an applicability of the concepts mentioned above based on statistical data of materials available was demonstrated. The results from analyses were consistent with the testing results by other researchers. The results of this study provided guidelines of suitable utilization of fly ash for partial replacement of cement. It was interesting to note that these concepts could be extended to optimize partial replacement of cement by other types of pozzolan which were described in the other papers of the authors.

  16. Optimal replacement time estimation for machines and equipment based on cost function

    Directory of Open Access Journals (Sweden)

    J. Šebo

    2013-01-01

    Full Text Available The article deals with a multidisciplinary issue of estimating the optimal replacement time for the machines. Considered categories of machines, for which the optimization method is usable, are of the metallurgical and engineering production. Different models of cost function are considered (both with one and two variables. Parameters of the models were calculated through the least squares method. Models testing show that all are good enough, so for estimation of optimal replacement time is sufficient to use simpler models. In addition to the testing of models we developed the method (tested on selected simple model which enable us in actual real time (with limited data set to indicate the optimal replacement time. The indicated time moment is close enough to the optimal replacement time t*.

  17. Optimal replacement time estimation for machines and equipment based on cost function

    OpenAIRE

    J. Šebo; J. Buša; Demeč, P.; J. Svetlík

    2013-01-01

    The article deals with a multidisciplinary issue of estimating the optimal replacement time for the machines. Considered categories of machines, for which the optimization method is usable, are of the metallurgical and engineering production. Different models of cost function are considered (both with one and two variables). Parameters of the models were calculated through the least squares method. Models testing show that all are good enough, so for estimation of optimal replacement time is ...

  18. As bases moleculares da hemofilia A

    Directory of Open Access Journals (Sweden)

    Simone Ferreira Pio

    2009-01-01

    Full Text Available As hemofilias são doenças hemorrágicas resultantes da deficiência de fator VIII (hemofilia A ou de fator IX (hemofilia B da coagulação, decorrentes de mutações nos genes que codificam os fatores VIII ou IX, respectivamente. A hemofilia A é mais frequente que a hemofilia B e acomete aproximadamente 1:10.000 nascimentos masculinos. A gravidade e frequência dos episódios hemorrágicos está relacionado ao nível residual de atividade de fator VIII presente no plasma e este relaciona-se ao tipo de mutação associada à doença. A clonagem do gene do fator VIII tornou possível o conhecimento das bases moleculares da hemofilia A, sendo hoje conhecidas mais de 1.000 mutações associadas à doença. O conhecimento das bases moleculares da hemofilia A permite uma melhor compreensão da relação genótipo-fenótipo da doença, tomada de condutas clínicas diferenciadas em casos de mutações associadas a um maior risco de desenvolvimento de inibidor, determinação da condição de portadora de hemofilia em mulheres relacionadas aos pacientes, implementação de programa de aconselhamento genético/orientação familiar e melhor compreensão das relações estruturais-funcionais do gene-proteína. Este artigo propõe revisar as bases moleculares da hemofilia A, os métodos laboratoriais utilizados para a caracterização das mutações e as implicações clínicas envolvidas no diagnóstico molecular da hemofilia A.Hemophilias are bleeding disorders due to deficiency of the blood coagulation factor VIII (hemophilia A or factor IX (hemophilia B, resulting from mutation on the gene coding for factor VIII or factor IX. Hemophilia A is more frequent than hemophilia B and affects 1:10,000 male newborns. The severity and frequency of hemorrhagic episodes is related to residual activity of factor VIII present in the plasma and relates to the type of mutation associated with the disorder. Cloning of the factor VIII gene has enabled researchers to

  19. Tantalum-based multilayer coating on cobalt alloys in total hip and knee replacement

    International Nuclear Information System (INIS)

    Cobalt–chromium–molybdenum (CoCrMo) alloys are widely used in total hip and knee joint replacement, due to high mechanical properties and resistance to wear and corrosion. They are able to form efficient artificial joints by means of coupling metal-on-polymer or metal-on-metal contacts. However, a high concentration of stress and direct friction between surfaces leads to the formation of polyethylene wear debris and the release of toxic metal ions into the human body, limiting, as a consequence, the lifetime of implants. The aim of this research is a surface modification of CoCrMo alloys in order to improve their biocompatibility and to decrease the release of metal ions and polyethylene debris. Thermal treatment in molten salts was the process employed for the deposition of tantalum-enriched coating. Tantalum and its compounds are considered biocompatible materials with low ion release and high corrosion resistance. Three different CoCrMo alloys were processed as substrates. An adherent coating of about 1 μm of thickness, with a multilayer structure consisting of two tantalum carbides and metallic tantalum was deposited. The substrates and modified layers were characterized by means of structural, chemical and morphological analysis. Moreover nanoindentation, scratch and tribological tests were carried out in order to evaluate the mechanical behavior of the substrates and coating. The hardness of the coated samples increases more than double than the untreated alloys meanwhile the presence of the coating reduced the wear volume and rate of about one order of magnitude. - Highlights: ► Thermal treatment in molten salts deposits a Ta-based coating on Co-based alloys. ► Coating is composed by one or two tantalum carbides and/or metallic tantalum. ► The coating structure depends on thermal temperature and substrates carbon content. ► Coating is able to enhance biocompatibility, wear resistance and hardness.

  20. Exercise recommendations after total joint replacement: a review of the current literature and proposal of scientifically based guidelines.

    Science.gov (United States)

    Kuster, Markus S

    2002-01-01

    This article presents a literature review of the current recommendations regarding sports after total joint replacement and also suggests scientifically based guidelines. Patients should be encouraged to remain physically active for general health and also for the quality of their bone. There is evidence that increased bone quality will improve prosthesis fixation and decrease the incidence of early loosening. To recommend a certain activity after total knee or hip replacement, factors such as wear, joint load, intensity and the type of prosthesis must be taken into account for each patient and sport. It has been shown that the reduction of wear is one of the main factors in improving long-term results after total joint replacement. Wear is dependent on the load, the number of steps and the material properties of total joint replacements. The most important question is, whether a specific activity is performed for exercise to obtain and maintain physical fitness or whether an activity is recreational only. To maintain physical fitness an endurance activity will be performed several times per week with high intensity. Since load will influence the amount of wear exponentially, only activities with low joint loads such as swimming, cycling or possibly power walking should be recommended. If an activity is carried out on a low intensity and therefore recreational base, activities with higher joint loads such as skiing or hiking can also be performed. It is unwise to start technically demanding activities after total joint replacement, as the joint loads and the risk for injuries are generally higher for these activities in unskilled individuals. Finally, it is important to distinguish between suitable activities following total knee and total hip replacement. To recommend suitable physical activities after total knee replacement, it is important to consider both the load and the knee flexion angle of the peak load, while for total hip replacement, which involves a

  1. The antioxidant and non-antioxidant contributions of vitamin E in vitamin E blended ultra-high molecular weight polyethylene for total knee replacement.

    Science.gov (United States)

    Turner, Alex; Okubo, Yasushi; Teramura, Satoshi; Niwa, Yasuhito; Ibaraki, Kento; Kawasaki, Toru; Hamada, Daisuke; Uetsuki, Keita; Tomita, Naohide

    2014-03-01

    Vitamin E (VE) blended ultra-high molecular weight polyethylene (UHMWPE) has been developed in Japan as a material for use in total knee replacement (TKR). Various results have demonstrated that VE blended UHMWPE reduces the incidence of delamination failure and lowers the amount of wear produced during knee simulator testing. It was also found that wear particles from VE blended UHMWPE elicited a reduced biological response compared to conventional UHMWPE. A great deal of research concerning vitamin E (VE) stabilized ultrahigh molecular weight polyethylene (UHMWPE) has focused on VE's effects as an antioxidant and its ability to prevent the oxidative degradation of UHMWPE chains. However, other chemical and mechanical changes have been observed in VE blended UHMWPE that are unrelated to the oxidative protection that VE provides. This paper provides a general review of VE blended UHMWPE, with a particular focus on the non-antioxidant effects of VE. The potential application of VE blended UHMWPE in total hip replacement (THR), along with the differences in loading conditions between the knee and the hip are also discussed.

  2. An Experimental Investigation on GGBSand Flyash Based Geopolymer Concrete with Replacement of Sand by Quarry Dust

    Directory of Open Access Journals (Sweden)

    Manimaran G

    2015-05-01

    Full Text Available Extensive research is currently going on to evaluate geo-polymer in civil engineering application. The project aims at making ecofriendly concrete and increasing the strength of the concrete. Cement, the second most consumed product in the world, 5% – 8% of world’s man made greenhouse gas emission are from the cement industry itself. It is well known that cement production depletes significant amount of natural resources and release of large volume of carbon dioxide. On the other hand, coal burning power plants produce huge quantities of fly ash. Most of the fly ash is considered as waste, dumped in landfills and GGBS exhibits cementitious as well as pozzolanic characteristics so it is quite right in choosing of fly ash and GGBS for concrete mix. Due to over exploitation of river sand for the construction, resulting in river bed erosion. So government frames more restrictions in exploiting them. In order to overcome this issue we use to replace river sand by quarry dust. Alkaline liquids are used as the binding materials, alkaline liquids used in this study for the polymerization are the solution of Sodium Hydroxide and Sodium Silicate, molarity of Sodium Hydroxide 10 M is taken to prepare different mixes. And the strength is calculated for each of the mix. Curing is done by placing specimens at room temperature. The specimen are tested at the age of 7, 14 and 28 days, the test includes compressive strength, split tensile strength and flexure strength. The test results shows that GGBS and Fly ash-based geopolymer concrete has excellent compressive strength and is suitable for structural applications.

  3. Greenhouse gas emissions from the treatment of household plastic containers and packaging: replacement with biomass-based materials.

    OpenAIRE

    Yano, Junya; Hirai, Yasuhiro; Sakai, Shin-ichi; Tsubota, Jun

    2014-01-01

    The purpose of this study was to quantify the life-cycle greenhouse gas (GHG) emissions reduction that could be achieved by replacement of fossil-derived materials with biodegradable, biomass-based materials for household plastic containers and packaging, considering a variety of their treatment options. The biomass-based materials were 100% polylactide or a combination of polybutylene succinate adipate and polylactide. A scenario analysis was conducted considering alternative recycling metho...

  4. Anatomic Mesenchymal Stem Cell-Based Engineered Cartilage Constructs for Biologic Total Joint Replacement.

    Science.gov (United States)

    Saxena, Vishal; Kim, Minwook; Keah, Niobra M; Neuwirth, Alexander L; Stoeckl, Brendan D; Bickard, Kevin; Restle, David J; Salowe, Rebecca; Wang, Margaret Ye; Steinberg, David R; Mauck, Robert L

    2016-02-01

    constructs. Immunohistochemistry showed abundant collagen type II staining and little collagen type I staining. APS/TEMED crosslinking can be used to produce MSC-seeded HA-based neocartilage and can be used in combination with rapid prototyping techniques to generate anatomic MSC-seeded HA constructs for use in filling large and anatomically complex chondral defects or for biologic joint replacement. PMID:26871863

  5. Directed Replacement

    CERN Document Server

    Karttunen, L

    1996-01-01

    This paper introduces to the finite-state calculus a family of directed replace operators. In contrast to the simple replace expression, UPPER -> LOWER, defined in Karttunen (ACL-95), the new directed version, UPPER @-> LOWER, yields an unambiguous transducer if the lower language consists of a single string. It transduces the input string from left to right, making only the longest possible replacement at each point. A new type of replacement expression, UPPER @-> PREFIX ... SUFFIX, yields a transducer that inserts text around strings that are instances of UPPER. The symbol ... denotes the matching part of the input which itself remains unchanged. PREFIX and SUFFIX are regular expressions describing the insertions. Expressions of the type UPPER @-> PREFIX ... SUFFIX may be used to compose a deterministic parser for a ``local grammar'' in the sense of Gross (1989). Other useful applications of directed replacement include tokenization and filtering of text streams.

  6. Use of a low-molecular-weight heparinoid (danaparoid sodium) for continuous renal replacement therapy in intensive care patients.

    Science.gov (United States)

    Lindhoff-Last, E; Betz, C; Bauersachs, R

    2001-10-01

    The purpose of this study was to evaluate the efficacy and safety of danaparoid in the treatment of critically ill patients with acute renal failure and suspected heparin-induced thrombocytopenia (HIT) needing renal replacement therapy (RRT). We conducted a retrospective analysis of 13 consecutive intensive care patients with acute renal failure and suspected HIT who were treated with danaparoid for at least 3 days during RRT. In eight patients, continuous venovenous hemofiltration was performed. The mean infusion rate of danaparoid was 140 +/- 86 U/hour. Filter exchange was necessary every 37.5 hours. In five patients, continuous venovenous hemodialysis was used. A bolus injection of 750 U danaparoid was followed by a mean infusion rate of 138 +/- 122 U/hour. Filters were exchanged every 24 hours. In 7 of 13 patients, even a low mean infusion rate of 88 +/- 35 U/hour was efficient. Mean anti-Xa (aXa) levels were approximately 0.4 +/- 0.2 aXa U/mL. Persistent thrombocytopenia despite discontinuation of heparin treatment was observed in 9 of 13 patients, owing to disseminated intravascular coagulation (DIC). HIT was confirmed by an increase in platelet count and positive heparin-induced antibodies in 2 of 13 patients. No thromboembolic complications occurred, but major bleeding was observed in 6 of 13 patients, which could be explained by consumption of coagulation factors and platelets due to DIC in 5 of 6 patients. Nine of 13 patients died of multiorgan failure or sepsis, or both. In none of these patients was the fatal outcome related to danaparoid treatment. In critically ill patients with renal impairment and suspected HIT, a bolus injection of 750 U danaparoid followed by a mean infusion rate of 50 to 150 U/hour appears to be a safe and efficient treatment option when alternative anticoagulation is necessary. PMID:11697713

  7. A single vector-based strategy for marker-less gene replacement in Synechocystis sp. PCC 6803

    OpenAIRE

    Viola, Stefania; Rühle, Thilo; Leister, Dario

    2014-01-01

    Background The cyanobacterium Synechocystis sp. PCC 6803 is widely used for research on photosynthesis and circadian rhythms, and also finds application in sustainable biotechnologies. Synechocystis is naturally transformable and undergoes homologous recombination, which enables the development of a variety of tools for genetic and genomic manipulations. To generate multiple gene deletions and/or replacements, marker-less manipulation methods based on counter-selection are generally employed....

  8. Highly Cross-Linked Polyethylene in Total Hip and Knee Replacement: Spatial Distribution of Molecular Orientation and Shape Recovery Behavior

    Directory of Open Access Journals (Sweden)

    Yasuhito Takahashi

    2014-01-01

    Full Text Available The present study investigated effects of processing procedures on morphology of highly cross-linked and re-melted UHMWPE (XLPE in total hip and knee arthroplasty (THA, TKA. The shape recovery behavior was also monitored via uniaxial compression test at room temperature after non-destructive characterizations of the in-depth microstructure by confocal/polarized Raman spectroscopy. The goal of this study was to relate the manufacturing-induced morphology to the in vivo micromechanical performance, and ultimately to explore an optimal structure in each alternative joint bearing. It was clearly confirmed that the investigated XLPE hip and knee implants, which were produced from different orthopaedic grade resins (GUR 1050 and GUR 1020, consisted of two structural regions in the as-received states: the near-surface transitional anisotropic layer (≈100 μm thickness and the bulk isotropic structural region. These XLPEs exhibited a different crystalline anisotropy and molecular texture within the near-surface layers. In addition, the knee insert showed a slightly higher efficiency of shape recovery against the applied strain over the hip liner owing to a markedly higher percentage of the bulk amorphous phase with intermolecular cross-linking. The quantitative data presented in this study might contribute to construct manufacturing strategies for further rationalized structures as alternative bearings in THA and TKA.

  9. Impact of lipid-induced degradation on the mechanical properties of ultra-high molecular weight polyethylene for joint replacements.

    Science.gov (United States)

    Sakoda, Hideyuki; Niimi, Shingo

    2016-01-01

    Gamma or electron beam irradiation of ultra-high molecular weight polyethylene (UHMWPE) used in artificial joints for sterilization and/or crosslinking purposes generates free radicals in the material, which causes long-term oxidative degradation of UHMWPE. Recently, another mechanism for the degradation of UHMWPE by the absorption of lipids during in vivo clinical use was proposed. However, knowledge on lipid-induced degradation is quite limited, compared with that on radical-induced degradation. In this study, lipid-induced degradation was simulated using squalene absorption and subsequent accelerated aging, and its impact on the mechanical properties of UHMWPE was evaluated. The simulated lipid-induced degradation caused an increased elastic modulus and decreased elongation with maximum degradation at the surfaces. These results imply that degradation of UHMWPE may occur during in vivo long-term use, even if free radicals are completely eliminated. Therefore, further investigation is required to clarify the impact of lipid-induced degradation on clinical outcomes, such as the wear and fatigue characteristics of UHMWPE components.

  10. Molecularly Imprinted Polymer/Metal Organic Framework Based Chemical Sensors

    Directory of Open Access Journals (Sweden)

    Zhenzhong Guo

    2016-10-01

    Full Text Available The present review describes recent advances in the concept of molecular imprinting using metal organic frameworks (MOF for development of chemical sensors. Two main strategies regarding the fabrication, performance and applications of recent sensors based on molecularly imprinted polymers associated with MOF are presented: molecularly imprinted MOF films and molecularly imprinted core-shell nanoparticles using MOF as core. The associated transduction modes are also discussed. A brief conclusion and future expectations are described herein.

  11. Initiating Heavy-atom Based Phasing by Multi-Dimensional Molecular Replacement

    DEFF Research Database (Denmark)

    Pedersen, Bjørn Panyella; Gourdon, Pontus Emanuel; Liu, Xiangyu;

    2014-01-01

    in the determination of a membrane protein structure, the CopA Cu+-ATPase, when other methods had failed to resolve the heavy atom substructure. MRPM is particularly suited for proteins undergoing large conformational changes where multiple search models should be generated, and it enables the identification of weak...

  12. CEO- CNE Relationships: Building an Evidence-Base of Chief Nursing Executive Replacement Costs

    Directory of Open Access Journals (Sweden)

    Darlene Sredl, Niang-Huei Peng

    2010-01-01

    Full Text Available OBJECTIVE: Explore professional relationships between Chief Nurse Executives (CNEs and Chief Executive Officers (CEOs; CNE ethnic diversity; and CNE replacement costs. BACKGROUND: Theoretical frameworks - Marilyn Ray's Theory of Bureaucratic Caring, and Turkel's Theory of Relational Complexity espousing economic as well as caring variables. METHODS: Exploratory mixed-method descriptive design using CNE mailed survey. RESULTS: CNE- cited opportunities for maintaining a positive relationship with the CEO: respect for CEO; goal- sharing (r=.782, p<0.01; having a strong relationship (r= .718, p<0.01; co-problem-solving (r=.437, p<0.01; having an interesting job (r=.406, p<0.01; having similar interests with CEO (r= .346, p<0.01; CEO and CNE maintaining specific roles (r= .261, p<0.05; satisfaction with CNE income (r=.251, p<0.05; willingness to improve relationship with CEO (r=.254, p<0.05. CNE positions demonstrated an ethnic diversity factor of 0.03%. CNE replacement costs to healthcare facilities were over 1.5 million dollars. CONCLUSION: CNE/CEO relationships have identified cohesive factors that may contribute to CNE longevity in position; an ethically diverse CNE deficit exists; and, CNE turnover and vacancy rates impact an organization's financial health and quality of care.

  13. Proposal for a strategic planning for the replacement of products in stores based on sales forecast

    Directory of Open Access Journals (Sweden)

    Cassius Tadeu Scarpin

    2011-08-01

    Full Text Available This paper presents a proposal for strategic planning for the replacement of products in stores of a supermarket network. A quantitative method for forecasting time series is used for this, the Artificial Radial Basis Neural Networks (RBFs, and also a qualitative method to interpret the forecasting results and establish limits for each product stock for each store in the network. The purpose with this strategic planning is to reduce the levels of out-of-stock products (lack of products on the shelves, as well as not to produce overstocking, in addition to increase the level of logistics service to customers. The results were highly satisfactory reducing the Distribution Center (DC to shop out-of-stock levels, in average, from 12% to about 0.7% in hypermarkets and from 15% to about 1.7% in supermarkets, thereby generating numerous competitive advantages for the company. The use of RBFs for forecasting proved to be efficient when used in conjunction with the replacement strategy proposed in this work, making effective the operational processes.

  14. Light weight replacement and the optimization design of bumper beam based on crash safety

    Institute of Scientific and Technical Information of China (English)

    Zhang Jingwen; Ma Mingtu; Fan Tiqiang; Zhao Qingjiang; Li Yang

    2014-01-01

    Bumper beam is one of the key structural parts,which plays an important role in the frontal crashes of automobile. With the global trend of light-weighted automotive parts,the light weight of bumper beam at-tracts extensive attention of automobile manufacturers,and hot stamping technology with significant weight ad-vantage has become one of the main light weight measures for bumper beam. The quasi-static press,low speed crash and frontal crash simulation models of bumper beam were established according to its actual working con-ditions in the automobile crashes. The feasibility of replacing normal steel bumper beam with hot stamping bum-per beam was analyzed. Meanwhile,the stiffeners in the front face of hot stamping bumper beam were opti-mized with topography optimization in order to further improve its performances.

  15. Evolution, dispersal and replacement of American genotype dengue type 2 viruses in India (1956-2005): selection pressure and molecular clock analyses.

    Science.gov (United States)

    Kumar, Sandeep R P; Patil, Jayashri A; Cecilia, D; Cherian, Sarah S; Barde, Pradip V; Walimbe, Atul M; Yadav, Pragya D; Yergolkar, Prasanna N; Shah, Paresh S; Padbidri, Vasant S; Mishra, Akhilesh C; Mourya, Devendra T

    2010-03-01

    This study reports the phylogeny, selection pressure, genotype replacement and molecular clock analyses of many previously unstudied dengue type 2 virus (DENV-2) strains, isolated in India over a time span of almost 50 years (1956-2005). Analysis of complete envelope (E) gene sequences of 37 strains of DENV-2 from India, together with globally representative strains, revealed that the American genotype, which circulated predominantly in India during the pre-1971 period, was then replaced by the Cosmopolitan genotype. Two previously unreported amino acid residues, one in the American (402I) and one in the Cosmopolitan (126K) genotypes, known to be involved functionally in the cellular tropism of the virus, were shown to be under positive selection pressure. The rate of nucleotide substitution estimated for DENV-2 was 6.5x10(-4) substitutions per site year(-1), which is comparable with earlier estimates. The time to the most recent common ancestor of the pre-1971 Indian strains and the American genotype was estimated to be between 73 and 100 years (1905-1932), which correlates with the historical record of traffic between India and South America and suggests transportation of the virus from the Americas. Post-1971 Indian isolates formed a separate subclade within the Cosmopolitan genotype. The estimated time to the most recent common ancestor of the Indian Cosmopolitan strains was about 47 years, with further estimates indicating the migration of DENV-2 from India to countries across the Indian ocean between 1955 and 1966. Overall, the present study increases our understanding of the events leading to the establishment and dispersal of the two genotypes in India.

  16. Molecular and genetic bases of pancreatic cancer.

    Science.gov (United States)

    Vaccaro, Vanja; Gelibter, Alain; Bria, Emilio; Iapicca, Pierluigi; Cappello, Paola; Di Modugno, Francesca; Pino, Maria Simona; Nuzzo, Carmen; Cognetti, Francesco; Novelli, Francesco; Nistico, Paola; Milella, Michele

    2012-06-01

    Pancreatic cancer remains a formidable challenge for oncologists and patients alike. Despite intensive efforts, attempts at improving survival in the past 15 years, particularly in advanced disease, have failed. This is true even with the introduction of molecularly targeted agents, chosen on the basis of their action on pathways that were supposedly important in pancreatic cancer development and progression: indeed, with the notable exception of the epidermal growth factor receptor (EGFR) inhibitor erlotinib, that has provided a minimal survival improvement when added to gemcitabine, other agents targeting EGFR, matrix metallo-proteases, farnesyl transferase, or vascular endothelial growth factor have not succeeded in improving outcomes over standard gemcitabine monotherapy for a variety of different reasons. However, recent developments in the molecular epidemiology of pancreatic cancer and an ever evolving understanding of the molecular mechanisms underlying pancreatic cancer initiation and progression raise renewed hope to find novel, relevant therapeutic targets that could be pursued in the clinical setting. In this review we focus on molecular epidemiology of pancreatic cancer, epithelial-to-mesenchymal transition and its influence on sensitivity to EGFR-targeted approaches, apoptotic pathways, hypoxia-related pathways, developmental pathways (such as the hedgehog and Notch pathways), and proteomic analysis as keys to a better understanding of pancreatic cancer biology and, most importantly, as a source of novel molecular targets to be exploited therapeutically.

  17. Initial non-opioid based anesthesia in a parturient having severe aortic stenosis undergoing cesarean section with aortic valve replacement

    Directory of Open Access Journals (Sweden)

    Subrata Podder

    2015-01-01

    Full Text Available Pregnancy in presence of severe aortic stenosis (AS causes worsening of symptoms needing further intervention. In the advanced stages of pregnancy, some patients may even require aortic valve replacement (AVR and cesarean delivery in the same sitting. Opioid based general anesthesia for combined lower segment cesarean section (LSCS with AVR has been described. However, the use of opioid may lead to fetal morbidity and need of respiratory support for the baby. We describe successful anesthetic management for LSCS with AVR in a >33 week gravida with severe AS and congestive heart failure. We avoided opioids till delivery of the baby AVR; the delivered neonate showed a normal APGAR score.

  18. The ocular benefits of estrogen replacement therapy: a population-based study in postmenopausal Korean women.

    Directory of Open Access Journals (Sweden)

    Kyung-Sun Na

    Full Text Available PURPOSE: To elucidate the prevalence of cataract, glaucoma, pterygia, and diabetic retinopathy among Korean postmenopausal women with or without estrogen replacement therapy (ERT. METHODS: A cross-sectional, nationally representative sample from the 4th Korea National Health and Nutrition Examination Survey (KNHANES IV (2007-2009 was used. Participants were interviewed for the determination of socioeconomic and gynecologic factors. Each woman also underwent an ophthalmologic examination and provided a blood sample for risk factor assessment. RESULTS: Of 3968 postmenopausal women enrolled, 3390 had never received estrogen, and 578 were undergoing estrogen treatment. After adjusting for age, diabetes, hypertension, high cholesterol levels, and high low-density lipoprotein levels, the prevalence of anterior polar cataract, retinal nerve fiber layer (RNFL defect, and flesh pterygium was higher in the non-ERT group (OR, 3.24; 95% CI, 1.12-9.35, OR 1.70; 95% CI, 1.04-2.78, OR 3.725; 95% CI, 1.21-11.45, respectively. Further, the prevalence of atrophic pterygium was lower in the non-ERT group compared to that in the ERT group (OR, 0.21, 95% CI, 0.07-0.63. CONCLUSIONS: These data suggest that ERT has a protective effect against the development of anterior polar cataract, flesh pterygium, and RNFL defect.

  19. Challenge of replacing CdS in CuInSe{sub 2}-based solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Olsen, L.C.; Addis, F.W.; Lei, W.; Aguilar, H. [Washington State University at Tri-Cities, 100 Sprout Rd., Richland, Washington 99352 (United States)

    1997-02-01

    This paper discusses some key issues concerning the replacement of CdS buffer layers in CIS solar cell structures, and describes investigations of alternative buffer layers deposited by MOCVD. One apparently unique property of CdS buffer layers grown by CBD is that a ZnO TCO can be deposited on top of a CdS/CIS structure without significantly degrading the photovoltaic properties of the CdS-CIS junction. Investigation of alternative buffer materials such as high resistance ZnO (i-ZnO), ZnSe and InSe have first identified MOCVD growth procedures that yield Al/X/CIS test structures (X=i-ZnO, ZnSe and InSe) with good properties, and then addressed the challenge of fabricating efficient, complete cells with conductive ZnO top contact layers. These studies have been conducted with Siemens CIS and CIGSS substrates, and with NREL CIGS substrates. A total area efficiency of 12.7{percent} and estimated active area efficiency of 13.4{percent} is reported for a CIGS cell with an i-ZnO buffer layer grown by MOCVD. {copyright} {ital 1997 American Institute of Physics.}

  20. Challenge of replacing CdS in CuInSe2-based solar cells

    Science.gov (United States)

    Olsen, Larry C.; Addis, F. William; Lei, Wenhua; Aguilar, Heriberto

    1997-02-01

    This paper discusses some key issues concerning the replacement of CdS buffer layers in CIS solar cell structures, and describes investigations of alternative buffer layers deposited by MOCVD. One apparently unique property of CdS buffer layers grown by CBD is that a ZnO TCO can be deposited on top of a CdS/CIS structure without significantly degrading the photovoltaic properties of the CdS-CIS junction. Investigation of alternative buffer materials such as high resistance ZnO (i-ZnO), ZnSe and InSe have first identified MOCVD growth procedures that yield Al/X/CIS test structures (X=i-ZnO, ZnSe and InSe) with good properties, and then addressed the challenge of fabricating efficient, complete cells with conductive ZnO top contact layers. These studies have been conducted with Siemens CIS and CIGSS substrates, and with NREL CIGS substrates. A total area efficiency of 12.7% and estimated active area efficiency of 13.4% is reported for a CIGS cell with an i-ZnO buffer layer grown by MOCVD.

  1. Composite HPMC and sodium alginate based buccal formulations for nicotine replacement therapy.

    Science.gov (United States)

    Okeke, Obinna C; Boateng, Joshua S

    2016-10-01

    Smoking cessation is of current topical interest due to the significant negative health and economic impact in many countries. This study aimed to develop buccal films and wafers comprising HPMC and sodium alginate (SA) for potential use in nicotine replacement therapy via the buccal mucosa, as a cheap but effective alternative to currently used nicotine patch and chewing gum. The formulations were characterised using texture analyser (tensile and hardness, mucoadhesion), scanning electron microscopy, X-ray diffractometry, attenuated total reflection-Fourier transform infrared (ATR-FTIR), differential scanning calorimetry (DSC) and swelling capacity. Drug loaded films and wafers were characterised for content uniformity (HPLC) whilst the drug loaded wafers only were further characterised for in vitro drug dissolution. SA modified and improved the functional properties of HPMC at optimum ratio of HPMC: SA of 1.25: 0.75. Generally, both films and wafers (blank and drug loaded) were amorphous in nature which impacted on swelling and mucoadhesive performance. HPMC-SA composite wafers showed a porous internal morphology with higher mucoadhesion, swelling index and drug loading capacity compared to the HPMC-SA composite films which were non-porous. The study demonstrates the potential use of composite HPMC-SA wafers in the buccal delivery nicotine. PMID:27222284

  2. Functional assessment of toad parotoid macroglands: a study based on poison replacement after mechanical compression.

    Science.gov (United States)

    Jared, Simone G S; Jared, Carlos; Egami, Mizue I; Mailho-Fontana, Pedro L; Rodrigues, Miguel T; Antoniazzi, Marta M

    2014-09-01

    Toads have a pair of parotoid macroglands behind the eyes that secrete poison used in passive defence against predators. These macroglands are composed of juxtaposed alveoli, each one bearing a syncytial gland, all connected to the exterior by ducts. When the parotoids are bitten, the poison is expelled on the predator oral mucosa in the form of jets, causing several pharmacological actions. After poison release, the empty secretory syncytia immediately collapse in the interior of their respective alveoli and gradually start refilling. After parotoid manual compression, simulating a predator's bite, we studied, by means of morphological methods, the replacement of the poison inside the alveoli. The results showed that after compression, a considerable number of alveoli remained intact. In the alveoli that were effectively affected the recovery occurs in different levels, from total to punctual and often restrict to some areas of the syncytia. The severely affected alveoli seem not recover their original functional state. The fact that only a part of the parotoid alveoli is compressed during an attack seems to be crucial for toad survival, since the amphibian, after being bitten by a predator, do not lose all its poison stock, remaining protected in case of new attacks. PMID:24911375

  3. Crystallization and molecular-replacement studies of the monoclonal antibody mAbR310 specific for the (R)-HNE-modified protein

    Energy Technology Data Exchange (ETDEWEB)

    Ito, Sohei, E-mail: itosohei@u-shizuoka-ken.ac.jp [Department of Food and Nutritional Sciences, Graduate School of Nutritional and Environmental Sciences, University of Shizuoka, 52-1 Yada, Suruga-Ku, Shizuoka 422-8526 (Japan); Tatsuda, Emi [Graduate School of Bioagricultural Sciences, Nagoya University, Nagoya 464-8601 (Japan); Ishino, Kousuke; Suzuki, Kenichiro; Sakai, Hiroshi [Department of Food and Nutritional Sciences, Graduate School of Nutritional and Environmental Sciences, University of Shizuoka, 52-1 Yada, Suruga-Ku, Shizuoka 422-8526 (Japan); Uchida, Koji [Graduate School of Bioagricultural Sciences, Nagoya University, Nagoya 464-8601 (Japan); Department of Food and Nutritional Sciences, Graduate School of Nutritional and Environmental Sciences, University of Shizuoka, 52-1 Yada, Suruga-Ku, Shizuoka 422-8526 (Japan)

    2006-06-01

    Antigen-free Fab fragment of mAbR310, which recognizes (R)-HNE modified protein, has been crystallized. Initial phases have been obtained by molecular replacement. 4-Hydroxy-2-nonenal (HNE), a major racemic product of lipid peroxidation, reacts with histidine to form a stable HNE–histidine Michael addition-type adduct possessing three chiral centres in the cyclic hemiacetal structure. Monoclonal antibodies against HNE-modified protein have been widely used for assessing oxidative stress in vitro and in vivo. Here, the purification, crystallization and preliminary crystallographic analysis of a Fab fragment of novel monoclonal antibody R310 (mAbR310), which recognizes (R)-HNE-modified protein, are reported. The Fab fragment of mAbR310 was obtained by digestion with papain, purified and crystallized. Using hanging-drop vapour-diffusion crystallization techniques, crystals of mAbR310 Fab were obtained. The crystal belongs to the monoclinic space group C2 (unit-cell parameters a = 127.04, b = 65.31, c = 64.29 Å, β = 118.88°) and diffracted X-rays to a resolution of 1.84 Å. The asymmetric unit contains one molecule of mAbR310, with a corresponding crystal volume per protein weight of 2.51 Å{sup 3} Da{sup −1} and a solvent content of 51.0%.

  4. An RSA-Based Leakage-Resilient Authenticated Key Exchange Protocol Secure against Replacement Attacks, and Its Extensions

    Science.gov (United States)

    Shin, Seonghan; Kobara, Kazukuni; Imai, Hideki

    Secure channels can be realized by an authenticated key exchange (AKE) protocol that generates authenticated session keys between the involving parties. In [32], Shin et al., proposed a new kind of AKE (RSA-AKE) protocol whose goal is to provide high efficiency and security against leakage of stored secrets as much as possible. Let us consider more powerful attacks where an adversary completely controls the communications and the stored secrets (the latter is denoted by “replacement” attacks). In this paper, we first show that the RSA-AKE protocol [32] is no longer secure against such an adversary. The main contributions of this paper are as follows: (1) we propose an RSA-based leakage-resilient AKE (RSA-AKE2) protocol that is secure against active attacks as well as replacement attacks; (2) we prove that the RSA-AKE2 protocol is secure against replacement attacks based on the number theory results; (3) we show that it is provably secure in the random oracle model, by showing the reduction to the RSA one-wayness, under an extended model that covers active attacks and replacement attacks; (4) in terms of efficiency, the RSA-AKE2 protocol is comparable to [32] in the sense that the client needs to compute only one modular multiplication with pre-computation; and (5) we also discuss about extensions of the RSA-AKE2 protocol for several security properties (i.e., synchronization of stored secrets, privacy of client and solution to server compromise-impersonation attacks).

  5. Assessment of DNA nucleo base oxidation and antioxidant defense in postmenopausal women under hormone replacement therapy

    Directory of Open Access Journals (Sweden)

    Tülay Akcay

    2010-01-01

    Full Text Available Background and Objective: The aim of the present study was to evaluate oxidative stress byinvesting oxidatively damaged DNA AS Formamidopyrimidine DNA glycosylase (Fpg -sensitive sites, glutathione peroxidase (GPx, superoxide dismutase (SOD activities reduced glutathione (GSH level and nitrite level as satble end product of in women receiving hormone replacement therapy (HRT. Materials and Methods: 127 healthy postmenopausal women receiving HRT and 25 healthy control postmenopausal women were included in this study. Women receiving HRT, comprised surgical menopausal women who underwent surgery for benign conditionsand received conjugated equine estrogen, 0.625 mg/day for 1year (group 1, 5 years (group 2 and more than 10 years (group 3, spontaneous postmenopausal women received conjugated equine estrogen, 0.625 (Premarin mg/day and medroxyprogesterone acetate, 2.5 mg/day (Premelle for 1 year (group 4, 5 years (group 5 and more than 5 years (group 6.We investigated in the present study the effects of HRT on nitrite level and GSH level, activities of SOD and GPx and oxidative damage to DNA by comet assays by measuring levels of Fpg-sensitive sites. Results: Although no significant differences were found in the SOD activities, in total group receiving HRT, increased DNA oxidation (P<0.001 together with an increased GPx activity (P<0.001 and nitrite level (P<0.001 as well as a decreased GSH level (P < 0.05 as compared with controls were observed. Conclusion: Estrogen alone or oestrogen in combination with progesterone and duration of use did not significantly alter the results. We evaluated that caused oxidative stress by investigating oxidative DNA damage as Fp-sensitive sites and GSH.NO levels in women receiving HRT.

  6. Quantitative Molecular Thermochemistry Based on Path Integrals

    Energy Technology Data Exchange (ETDEWEB)

    Glaesemann, K R; Fried, L E

    2005-03-14

    The calculation of thermochemical data requires accurate molecular energies and heat capacities. Traditional methods rely upon the standard harmonic normal mode analysis to calculate the vibrational and rotational contributions. We utilize path integral Monte Carlo (PIMC) for going beyond the harmonic analysis, to calculate the vibrational and rotational contributions to ab initio energies. This is an application and extension of a method previously developed in our group.

  7. Molecular Bases of Cutaneous and Uveal Melanomas

    Directory of Open Access Journals (Sweden)

    Sudeep Gaudi

    2011-01-01

    Full Text Available Intensive research in recent years has begun to unlock the mysteries surrounding the molecular pathogenesis of melanoma, the deadliest of skin cancers. The high-penetrance, low-frequency susceptibility gene CDKN2A produces tumor suppressor proteins that function in concert with p53 and retinoblastoma protein to thwart melanomagenesis. Aberrant CDKN2A gene products have been implicated in a great many cases of familial cutaneous melanoma. Sporadic cases, on the other hand, often involve constitutive signal transduction along the mitogen-activated protein kinase (MAPK pathway, with particular focus falling upon mutated RAS and RAF protooncogenes. The proliferative effects of the MAPK pathway may be complemented by the antiapoptotic signals of the PI3K/AKT pathway. After skin, melanoma most commonly affects the eye. Data for the constitutive activation of the MAPK pathway in uveal melanoma exists as well, however, not through mutations of RAS and RAF. Rather, evidence implicates the proto-oncogene GNAQ. In the following discussion, we review the major molecular pathways implicated in both familial and sporadic cutaneous melanomagenesis, the former accounting for approximately 10% of cases. Additionally, we discuss the molecular pathways for which preliminary evidence suggests a role in uveal melanomagenesis.

  8. Coal-based carbons with molecular sieve properties

    Energy Technology Data Exchange (ETDEWEB)

    El-Wakil, A.M.; Youssef, A.M.; Tollan, K.A. (Mansoura Univ. (Egypt))

    1991-01-01

    Carbon molecular sieves are used extensively in gas chromatography for the separation of permanent gases and light hydrocarbons. Carbon molecular sieves also find commercial application for the manufacture of pure hydrogen from hydrogen-rich gases such as coke-oven gas, and for the separation of air by the pressure-swing adsorption technique. The objective of this investigation was to prepare carbons from Maghara coal, recently available on the commercial market. Coal-based carbons, if they possess molecular sieve properties, are superior to molecular sieve carbons from agricultural by-products because they have more satisfactory mechanical properties.

  9. Replacement of Cobalt base alloys hardfacing by NOREM alloy; EDF experience and development, some metallurgical considerations. Valves application (CLAMA, RAMA)

    Energy Technology Data Exchange (ETDEWEB)

    Carnus, M. [EDF DPN UTO Direction Expertise Technique, Noisy le Grand (France); Confort, X. [VELAN SAS, Lyon (France)

    2011-07-01

    Cobalt base alloys, such as Stellite 6 and 21, are used extensively in applications where superior resistance to wear and corrosion are required. However the use of Cobalt alloys hardfacing materials, especially on valves, is a major contributor to the level of radioactive contamination of nuclear facilities. NOREM alloys, an iron base and cobalt free materials, have been developed through an Electric Power Research Institute (EPRI) long running program during the eighties as an alternative of Stellite. This alloy has relatively good weldability properties, it was developed initially for repairing Stellite hardfacing (deposit over existing hardfacing alloys). This alloy has good corrosion resistance properties associated with elevated hardness (HRC 36-42). Technological properties (such as galling resistance, wear resistance) have been evaluated through different testing programs led by EPRI, AECL(Atomic Energy of Canada Limited), Valves manufacturers, EDF and others during the nineties. More recently EDF (for replacement of globe valves) has carried out testing program focused on weld deposit chemistry and mechanical properties. NOREM is a candidate for replacement of stellite hardfacing on valves. However this alloy is not so versatile as stellite alloys regarding technological properties (such as wear resistance) at elevated temperature and under high contact pressure. As a consequence some limits have to be considered for application on valves operating at elevated temperature and under high contact pressure (> 20 Mpa). Examples of application on valves, from VELAN manufacturer, for EDF PWR equipment are given. The industrial feedback from installed equipment (CLAMA, RAMA) since 2006 on EDF PWR has been good

  10. Beyond Molecular Wires: Design Molecular Electronic Functions Based on Dipolar Effect.

    Science.gov (United States)

    Lo, Wai-Yip; Zhang, Na; Cai, Zhengxu; Li, Lianwei; Yu, Luping

    2016-09-20

    As the semiconductor companies officially abandoned the pursuit of Moore's law, the limitation of silicone-based semiconductor electronic devices is approaching. Single molecular devices are considered as a potential solution to overcome the physical barriers caused by quantum interferences because the intermolecular interactions are mainly through weak van der Waals force between molecular building blocks. In this bottom-up approach, components are built from atoms up, allowing great control over the molecular properties. Moreover, single molecular devices are powerful tools to understand quantum physics, reaction mechanism, and electron and charge transfer processes in organic semiconductors and molecules. So far, a great deal of effort is focused on understanding charge transport through organic single-molecular wires. However, to control charge transport, molecular diodes, switches, transistors, and memories are crucial. Significant progress in these topics has been achieved in the past years. The introduction and advances of scanning tunneling microscope break-junction (STM-BJ) techniques have led to more detailed characterization of new molecular structures. The modern organic chemistry provides an efficient access to a variety of functional moieties in single molecular device. These moieties have the potential to be incorporated in miniature circuits or incorporated as parts in molecular machines, bioelectronics devices, and bottom-up molecular devices. In this Account, we discuss progress mainly made in our lab in designing and characterizing organic single-molecular electronic components beyond molecular wires and with varied functions. We have synthesized and demonstrated molecular diodes with p-n junction structures through various scanning probe microscopy techniques. The assembly of the molecular diodes was achieved by using Langmuir-Blodgett technique or thiol/gold self-assembly chemistry with orthogonal protecting groups. We have thoroughly

  11. Beyond Molecular Wires: Design Molecular Electronic Functions Based on Dipolar Effect.

    Science.gov (United States)

    Lo, Wai-Yip; Zhang, Na; Cai, Zhengxu; Li, Lianwei; Yu, Luping

    2016-09-20

    As the semiconductor companies officially abandoned the pursuit of Moore's law, the limitation of silicone-based semiconductor electronic devices is approaching. Single molecular devices are considered as a potential solution to overcome the physical barriers caused by quantum interferences because the intermolecular interactions are mainly through weak van der Waals force between molecular building blocks. In this bottom-up approach, components are built from atoms up, allowing great control over the molecular properties. Moreover, single molecular devices are powerful tools to understand quantum physics, reaction mechanism, and electron and charge transfer processes in organic semiconductors and molecules. So far, a great deal of effort is focused on understanding charge transport through organic single-molecular wires. However, to control charge transport, molecular diodes, switches, transistors, and memories are crucial. Significant progress in these topics has been achieved in the past years. The introduction and advances of scanning tunneling microscope break-junction (STM-BJ) techniques have led to more detailed characterization of new molecular structures. The modern organic chemistry provides an efficient access to a variety of functional moieties in single molecular device. These moieties have the potential to be incorporated in miniature circuits or incorporated as parts in molecular machines, bioelectronics devices, and bottom-up molecular devices. In this Account, we discuss progress mainly made in our lab in designing and characterizing organic single-molecular electronic components beyond molecular wires and with varied functions. We have synthesized and demonstrated molecular diodes with p-n junction structures through various scanning probe microscopy techniques. The assembly of the molecular diodes was achieved by using Langmuir-Blodgett technique or thiol/gold self-assembly chemistry with orthogonal protecting groups. We have thoroughly

  12. Pea proteins based food products as meat replacers: the Profetas concept

    NARCIS (Netherlands)

    Jongen, W.M.F.; Meerdink, G.

    2001-01-01

    Profetas (Protein Foods, Environment, Technology and Society) is a Dutch trans-disciplinary research programme, aiming to develop more sustainable food systems. The central theme of the programme is the question: is a transition feasible from a diet based primarily on animal proteins to a diet based

  13. Use of Renal Replacement Therapy May Influence Graft Outcomes following Liver Transplantation for Acute Liver Failure: A Propensity-Score Matched Population-Based Retrospective Cohort Study.

    Directory of Open Access Journals (Sweden)

    Stephen R Knight

    Full Text Available Acute kidney injury is associated with a poor prognosis in acute liver failure but little is known of outcomes in patients undergoing transplantation for acute liver failure who require renal replacement therapy.A retrospective analysis of the United Kingdom Transplant Registry was performed (1 January 2001-31 December 2011 with patient and graft survival determined using Kaplan-Meier methods. Cox proportional hazards models were used together with propensity-score based full matching on renal replacement therapy use.Three-year patient and graft survival for patients receiving renal replacement therapy were 77.7% and 72.6% compared with 85.1% and 79.4% for those not requiring renal replacement therapy (P<0.001 and P = 0.009 respectively, n = 725. In a Cox proportional hazards model, renal replacement therapy was a predictor of both patient death (hazard ratio (HR 1.59, 95% CI 1.01-2.50, P = 0.044 but not graft loss (HR 1.39, 95% CI 0.92-2.10, P = 0.114. In groups fully matched on baseline covariates, those not receiving renal replacement therapy with a serum creatinine greater than 175 μmol/L had a significantly worse risk of graft failure than those receiving renal replacement therapy.In patients being transplanted for acute liver failure, use of renal replacement therapy is a strong predictor of patient death and graft loss. Those not receiving renal replacement therapy with an elevated serum creatinine may be at greater risk of early graft failure than those receiving renal replacement therapy. A low threshold for instituting renal replacement therapy may therefore be beneficial.

  14. Vision-based approach for long-term mobility monitoring: Single case study following total hip replacement

    Directory of Open Access Journals (Sweden)

    Elham Dolatabadi, MSc

    2014-11-01

    Full Text Available This article presents a single case study on the feasibility of using a low-cost and portable vision-based system (a Microsoft Kinect sensor to monitor changes in movement patterns before and after a total hip replacement surgery. The primary subject was an older male adult with total hip replacement who performed two different functional tasks: walking and sit-to-stand. The tasks were recorded with a Kinect multiple times, starting from 1 d before the surgery until 9 wk after the surgery. An automated algorithm has been developed to extract the important spatiotemporal characteristics from the video recorded functional tasks (walking and sit-to-stand. Statistical analysis was then performed by TryonC statistic to study changes in spatiotemporal characteristics between different stages before and after the surgery. The statistical analysis indicated significant difference and slight improvement between all measures from the presurgery to each postsurgery date. The study confirmed that the Kinect sensor and an automated algorithm have the potential to be integrated into a patient’s home to monitor changes in mobility during the recovery period.

  15. Environmental Phosphorus Recovery Based on Molecular Bioscavengers

    DEFF Research Database (Denmark)

    Gruber, Mathias Felix

    . Finally, it is shown how computational fluid dynamics can be used to optimize large-scale industrial processes using an open-source model, which we have made freely available online to the membrane community, and the advantages/disadvantages of different potential physical implementations of the proposed......Phosphorus is a ubiquitous element of all known life and as such it is found throughout numerous key molecules related to various cellular functions. The supply of phosphorus is tightly linked to global food security, since phosphorus is used to produce agricultural fertilizers, without which...... characteristic amino acid distributions of the binding sites. Quantum mechanical methods are used to investigate how phosphate moieties are described using electronic structure methods, and molecular dynamics in combination with quantum mechanics are used to show how the dynamical interaction between phosphates...

  16. Experience Matters: Why Competency-Based Education Will Not Replace Seat Time

    Science.gov (United States)

    Neem, Johann N.

    2013-01-01

    Competency-based education works by identifying the specific things that someone needs to be able to learn and to do in order to earn a degree (or pass a course), and then allows students to move forward as soon as they have demonstrated that they have mastered the expectations. Prior leaning seeks to reward students--especially older…

  17. Replacing fossil based PET with biobased PEF; proess analysis, energy and GHG balance

    NARCIS (Netherlands)

    Eerhart, A.J.J.E.; Faaij, A.P.C.; Patel, M.K.

    2012-01-01

    An energy and greenhouse gas (GHG) balance study was performed on the production of the bioplastic polyethylene furandicarboxylate (PEF) starting from corn based fructose. The goal of the study was to analyze and to translate experimental data on the catalytic dehydration of fructose to a simulation

  18. Forecasting overhaul or replacement intervals based on estimated system failure intensity

    Science.gov (United States)

    Gannon, James M.

    1994-12-01

    System reliability can be expressed in terms of the pattern of failure events over time. Assuming a nonhomogeneous Poisson process and Weibull intensity function for complex repairable system failures, the degree of system deterioration can be approximated. Maximum likelihood estimators (MLE's) for the system Rate of Occurrence of Failure (ROCOF) function are presented. Evaluating the integral of the ROCOF over annual usage intervals yields the expected number of annual system failures. By associating a cost of failure with the expected number of failures, budget and program policy decisions can be made based on expected future maintenance costs. Monte Carlo simulation is used to estimate the range and the distribution of the net present value and internal rate of return of alternative cash flows based on the distributions of the cost inputs and confidence intervals of the MLE's.

  19. Boron-coated straws as a replacement for 3He-based neutron detectors

    Science.gov (United States)

    Lacy, Jeffrey L.; Athanasiades, Athanasios; Sun, Liang; Martin, Christopher S.; Lyons, Tom D.; Foss, Michael A.; Haygood, Hal B.

    2011-10-01

    US and international government efforts to equip major seaports with large area neutron detectors, aimed to intercept the smuggling of nuclear materials, have precipitated a critical shortage of 3He gas. It is estimated that the annual demand of 3He for US security applications alone is more than the worldwide supply. This is strongly limiting the prospects of neutron science, safeguards, and other applications that rely heavily on 3He-based detectors. Clearly, alternate neutron detection technologies that can support large sensitive areas, and have low gamma sensitivity and low cost must be developed. We propose a low-cost technology based on long copper tubes (straws), coated on the inside with a thin layer of 10B-enriched boron carbide ( 10B 4C). In addition to the high abundance of boron on Earth and low cost of 10B enrichment, the boron-coated straw (BCS) detector offers distinct advantages over conventional 3He-based detectors, and alternate technologies such as 10BF 3 tubes and 10B-coated rigid tubes. These include better distribution inside moderator assemblies, many-times faster electronic signals, no pressurization, improved gamma-ray rejection, no toxic or flammable gases, and ease of serviceability. We present the performance of BCS detectors dispersed in a solid plastic moderator to address the need for portal monitoring. The design adopts the outer dimensions of currently deployed 3He-based monitors, but takes advantage of the small BCS diameter to achieve a more uniform distribution of neutron converter throughout the moderating material. We show that approximately 63 BCS detectors, each 205 cm long, distributed inside the moderator, can match or exceed the detection efficiency of typical monitors fitted with a 5 cm diameter 3He tube, 187 cm long, pressurized to 3 atm.

  20. Gradient-based multiobjective optimization using a distance constraint technique and point replacement

    Science.gov (United States)

    Sato, Yuki; Izui, Kazuhiro; Yamada, Takayuki; Nishiwaki, Shinji

    2016-07-01

    This paper proposes techniques to improve the diversity of the searching points during the optimization process in an Aggregative Gradient-based Multiobjective Optimization (AGMO) method, so that well-distributed Pareto solutions are obtained. First to be discussed is a distance constraint technique, applied among searching points in the objective space when updating design variables, that maintains a minimum distance between the points. Next, a scheme is introduced that deals with updated points that violate the distance constraint, by deleting the offending points and introducing new points in areas of the objective space where searching points are sparsely distributed. Finally, the proposed method is applied to example problems to illustrate its effectiveness.

  1. Optimal separable bases and molecular collisions

    International Nuclear Information System (INIS)

    A new methodology is proposed for the efficient determination of Green's functions and eigenstates for quantum systems of two or more dimensions. For a given Hamiltonian, the best possible separable approximation is obtained from the set of all Hilbert space operators. It is shown that this determination itself, as well as the solution of the resultant approximation, are problems of reduced dimensionality for most systems of physical interest. Moreover, the approximate eigenstates constitute the optimal separable basis, in the sense of self-consistent field theory. These distorted waves give rise to a Born series with optimized convergence properties. Analytical results are presented for an application of the method to the two-dimensional shifted harmonic oscillator system. The primary interest however, is quantum reactive scattering in molecular systems. For numerical calculations, the use of distorted waves corresponds to numerical preconditioning. The new methodology therefore gives rise to an optimized preconditioning scheme for the efficient calculation of reactive and inelastic scattering amplitudes, especially at intermediate energies. This scheme is particularly suited to discrete variable representations (DVR's) and iterative sparse matrix methods commonly employed in such calculations. State to state and cumulative reactive scattering results obtained via the optimized preconditioner are presented for the two-dimensional collinear H + H2 → H2 + H system. Computational time and memory requirements for this system are drastically reduced in comparison with other methods, and results are obtained for previously prohibitive energy regimes

  2. Optimal separable bases and molecular collisions

    Energy Technology Data Exchange (ETDEWEB)

    Poirier, L W [Univ. of California, Berkeley, CA (United States)

    1997-12-01

    A new methodology is proposed for the efficient determination of Green`s functions and eigenstates for quantum systems of two or more dimensions. For a given Hamiltonian, the best possible separable approximation is obtained from the set of all Hilbert space operators. It is shown that this determination itself, as well as the solution of the resultant approximation, are problems of reduced dimensionality for most systems of physical interest. Moreover, the approximate eigenstates constitute the optimal separable basis, in the sense of self-consistent field theory. These distorted waves give rise to a Born series with optimized convergence properties. Analytical results are presented for an application of the method to the two-dimensional shifted harmonic oscillator system. The primary interest however, is quantum reactive scattering in molecular systems. For numerical calculations, the use of distorted waves corresponds to numerical preconditioning. The new methodology therefore gives rise to an optimized preconditioning scheme for the efficient calculation of reactive and inelastic scattering amplitudes, especially at intermediate energies. This scheme is particularly suited to discrete variable representations (DVR`s) and iterative sparse matrix methods commonly employed in such calculations. State to state and cumulative reactive scattering results obtained via the optimized preconditioner are presented for the two-dimensional collinear H + H{sub 2} {yields} H{sub 2} + H system. Computational time and memory requirements for this system are drastically reduced in comparison with other methods, and results are obtained for previously prohibitive energy regimes.

  3. Replacement of reserves zinc based on the recycling of technogenic raw materials

    Directory of Open Access Journals (Sweden)

    Olga Sergeevna Bryantseva

    2013-06-01

    Full Text Available In the article, the perspective trends of the expansion of the mineral-ore base of the Russian producers of zinc by recycling of technogenic raw materials are considered. The important role of recycling of resources for sustainable development of society and improve the environmental safety is justified. The main structural and dynamic characteristics of the use of mineral resource base for the production of zinc in Russia are considered. Raw materials opportunities and constraints for the development of zinc production are analyzed. In the paper, the structure and dynamics of the use of recycled materials by the largest producer of zinc in Russia are investigated. The methodical approach to the estimation of effectiveness of the industrial processing of technogenic metallurgical raw materials with the strategic flexibility of the implementation of projects is proposed and approved. The estimation of the effectiveness of a complex industrial processing of metallurgical zinc-containing dusts in a real production is carried out. The value of the strategic flexibility of the project of the industrial processing of the zinc-containing technogenic raw material is determined on the basis of the developed systematic approach. The value of the processes of recycling for sustainable production of zinc in Russia is revealed.

  4. Effect of Replacement of Slag on the Mechanical Properties of Flyash Based Geopolymer Concrete

    Directory of Open Access Journals (Sweden)

    K.Parthiban

    2013-06-01

    Full Text Available Efforts are underway throughout the world to develop an eco-friendly construction materials, which will minimize the utility of fast deteriorating natural resources and also to reduce the emission of green house gases. In this regard, Geopolymer plays a vital role and many researchers examined the various facets of its feasibility as a binder material. Ground Granulated Blast Furnace Slag (GGBS has been included in the Fly Ash (FA based Geopolymer Concrete (GPC to modify the geopolymerisation reaction of FA. In this paper, the influence of the various proportions of GGBS (0-100% on Fly Ash based GPC; the effect of the amount of Alkaline Activated Solution (AAS in the mixture of GPC on their compressive strength is studied under ambient temperature conditions. From the experimental results, it was observed that the compressive strength of the GPC is increased with the increase in the percentage of GGBS and also with the increase in the amount of the sodium silicate solution in which the concentration of sodium hydroxide in the aqueous solution is fixed at a constant value of 10M.

  5. A robust and secure watermarking scheme based on singular values replacement

    Indian Academy of Sciences (India)

    Akshya Kumar Gupta; Mehul S Raval

    2012-08-01

    Digital watermarking is an application associated with copyright protection. Any digital object can be used as a carrier to carry information. If the information is related to object then it is known as a watermark which can be visible or invisible. In the era of digital information, there are multiple danger zones like copyright and integrity violations, of digital object. In case of any dispute during rights violation, content creator can prove ownership by recovering the watermark. Two most important prerequisites for an efficient watermarking scheme are robustness and security. Watermark must be robust and recoverable even if a part of content is altered by one or more attacks like compression, filtering, geometric distortions, resizing, etc. In this work, we propose a blind watermarking scheme based on the discrete wavelet transform (DWT) and singular value decomposition (SVD). Singular values (SV’s) of high frequency (HH) band are used to optimize perceptual transparency and robustness constraints. Although most of the SVD-based schemes prove to be robust, little attention has been paid to their security aspect. Therefore, we introduce a signaturebased authentication mechanism at the decoder to improve security. Resulting blind watermarking scheme is secure and robust.

  6. A Synthesis Instance Pruning Approach Based on Virtual Non-uniform Replacements

    Institute of Scientific and Technical Information of China (English)

    ZHANG Wei; LING Zhenhua; HU Guoping; WANG Renhua

    2008-01-01

    The employment of non-uniform processes assists greatly in the corpus-based text-to-speech (TTS) system to synthesize natural speech.However,tailoring a TTS voice font,or pruning redundant syn-thesis instances,usually results in loss of non-uniform synthesis instances.In order to solve this problem,we propose the concept of virtual non-uniform instances.According to this concept and the synthesis fre-quency of each instance,the algorithm named StaRp-VPA is constructed to make up for the loss of non-uniform instances.In experimental testing,the naturalness scored by the mean opinion score (MOS) re-mains almost unchanged when less than 50% instances are pruned,and the MOS is only slightly degraded for reduction rates above 50%.The test results show that the algorithm StaRp-VPA is effective.

  7. Replacing climatological potential evapotranspiration estimates with dynamic satellite-based observations in operational hydrologic prediction models

    Science.gov (United States)

    Franz, K. J.; Bowman, A. L.; Hogue, T. S.; Kim, J.; Spies, R.

    2011-12-01

    In the face of a changing climate, growing populations, and increased human habitation in hydrologically risky locations, both short- and long-range planners increasingly require robust and reliable streamflow forecast information. Current operational forecasting utilizes watershed-scale, conceptual models driven by ground-based (commonly point-scale) observations of precipitation and temperature and climatological potential evapotranspiration (PET) estimates. The PET values are derived from historic pan evaporation observations and remain static from year-to-year. The need for regional dynamic PET values is vital for improved operational forecasting. With the advent of satellite remote sensing and the adoption of a more flexible operational forecast system by the National Weather Service, incorporation of advanced data products is now more feasible than in years past. In this study, we will test a previously developed satellite-derived PET product (UCLA MODIS-PET) in the National Weather Service forecast models and compare the model results to current methods. The UCLA MODIS-PET method is based on the Priestley-Taylor formulation, is driven with MODIS satellite products, and produces a daily, 250m PET estimate. The focus area is eight headwater basins in the upper Midwest U.S. There is a need to develop improved forecasting methods for this region that are able to account for climatic and landscape changes more readily and effectively than current methods. This region is highly flood prone yet sensitive to prolonged dry periods in late summer and early fall, and is characterized by a highly managed landscape, which has drastically altered the natural hydrologic cycle. Our goal is to improve model simulations, and thereby, the initial conditions prior to the start of a forecast through the use of PET values that better reflect actual watershed conditions. The forecast models are being tested in both distributed and lumped mode.

  8. Pictograph-based discharge instructions for low-literate older adults after hip replacement surgery: development and validation.

    Science.gov (United States)

    Choi, Jeungok

    2011-11-01

    Current forms of written text-based discharge instructions are not suitable for presenting lengthy, complex discharge home care actions, and are difficult for low-literate patients to follow precisely at home. The aims of this study were to develop and validate pictograph-based discharge instructions for older adults after hip replacement surgery. Once low-literacy text and pictographs were created, their appropriateness, accuracy, and relevance were reviewed and validated by five experts. The findings show that pictographs (i.e., simple line drawings showing explicit discharge care actions) using stick figures are well suited for presenting action-based discharge instructions. The experts perceived the pictographs as engaging and easy to understand. The pictograph-based approach can be an effective tool in developing health care instructions not only for patients with low-literate skills in acute health care settings, but also for immigrants and refugees who speak English as a second language and present significant communication challenges for health care providers.

  9. Bio-Root and Implant-Based Restoration as a Tooth Replacement Alternative.

    Science.gov (United States)

    Gao, Z H; Hu, L; Liu, G L; Wei, F L; Liu, Y; Liu, Z H; Fan, Z P; Zhang, C M; Wang, J S; Wang, S L

    2016-06-01

    We previously reported that dental stem cell-mediated bioengineered tooth root (bio-root) regeneration could restore tooth loss in a miniature pig model. As a potential new method for tooth restoration, it is essential to compare this method with the widely used commercial dental implant-based method of tooth restoration. Tooth loss models were created by extracting mandibular incisors from miniature pigs. Allogeneic periodontal ligament stem cells (PDLSCs) and dental pulp stem cells (DPSCs) were isolated and cultured. A PDLSC sheet was prepared by adding 20.0 µg/mL vitamin C to the culture medium; in addition, a hydroxyapatite tricalcium phosphate (HA/TCP)/DPSC graft was fabricated and cultured in a 3-dimensional culture system. A total of 46 bio-root implantations and 9 dental implants were inserted, and crown restorations were performed 6 mo after implantation. Histological, radiological, biomechanical, and elemental analyses were used to evaluate and compare tissue-engineered bio-roots and dental implants to the natural tooth roots. After 6 mo, both computed tomography scans and histological examinations showed that root-like structures and dentin-like tissues had formed. Three months after crown restoration, clinical assessments revealed that tooth function was equivalent in the regenerated bio-root and the dental implant. Biomechanical testing showed that the bio-roots were similar to natural tooth roots in compressive strength, modulus of elasticity, and torsional force; however, these properties were significantly higher in the dental implants. Elemental analysis revealed a higher similarity in elemental composition between bio-roots and natural tooth roots than between bio-roots and dental implants. However, the dental implant success rate was 100% (9 of 9) and the bio-root success rate was only 22% (10 of 46). Taken together, we showed that an allogeneic HA/TCP/DPSC/PDLSC sheet could successfully build a bio-root with structure and function similar to

  10. Bio-Root and Implant-Based Restoration as a Tooth Replacement Alternative.

    Science.gov (United States)

    Gao, Z H; Hu, L; Liu, G L; Wei, F L; Liu, Y; Liu, Z H; Fan, Z P; Zhang, C M; Wang, J S; Wang, S L

    2016-06-01

    We previously reported that dental stem cell-mediated bioengineered tooth root (bio-root) regeneration could restore tooth loss in a miniature pig model. As a potential new method for tooth restoration, it is essential to compare this method with the widely used commercial dental implant-based method of tooth restoration. Tooth loss models were created by extracting mandibular incisors from miniature pigs. Allogeneic periodontal ligament stem cells (PDLSCs) and dental pulp stem cells (DPSCs) were isolated and cultured. A PDLSC sheet was prepared by adding 20.0 µg/mL vitamin C to the culture medium; in addition, a hydroxyapatite tricalcium phosphate (HA/TCP)/DPSC graft was fabricated and cultured in a 3-dimensional culture system. A total of 46 bio-root implantations and 9 dental implants were inserted, and crown restorations were performed 6 mo after implantation. Histological, radiological, biomechanical, and elemental analyses were used to evaluate and compare tissue-engineered bio-roots and dental implants to the natural tooth roots. After 6 mo, both computed tomography scans and histological examinations showed that root-like structures and dentin-like tissues had formed. Three months after crown restoration, clinical assessments revealed that tooth function was equivalent in the regenerated bio-root and the dental implant. Biomechanical testing showed that the bio-roots were similar to natural tooth roots in compressive strength, modulus of elasticity, and torsional force; however, these properties were significantly higher in the dental implants. Elemental analysis revealed a higher similarity in elemental composition between bio-roots and natural tooth roots than between bio-roots and dental implants. However, the dental implant success rate was 100% (9 of 9) and the bio-root success rate was only 22% (10 of 46). Taken together, we showed that an allogeneic HA/TCP/DPSC/PDLSC sheet could successfully build a bio-root with structure and function similar to

  11. Assessment of the effect of methionine supplementation and inclusion of hydrolyzed wheat protein in milk protein-based milk replacers on the performance of intensively fed Holstein calves.

    Science.gov (United States)

    Castro, J J; Hwang, G H; Saito, A; Vermeire, D A; Drackley, J K

    2016-08-01

    The objectives of this study were to compare 2 milk replacers containing only milk proteins with or without supplemental Met, and to compare a milk replacer containing hydrolyzed wheat protein at 4.5% of dry matter (DM) and supplemental Lys and Met against the 2 all-milk-protein formulas, by assessing their effect on the growth performance, efficiency, and plasma urea nitrogen of pre-weaning Holstein calves. Thus, 57 Holstein calves were allotted to the following 3 treatments: (1) a skim milk plus whey protein concentrate-based milk replacer (SMWP) containing about 2.6% Lys and 0.6% Met on a DM basis; (2) SMWP + M based on skim milk and whey proteins, containing about 2.6% Lys, and supplemental Met to reach 0.9% on a DM basis; and (3) a skim milk plus whey protein concentrate plus 4.5% of the DM as hydrolyzed wheat protein based milk replacer (HWP + LM) where the wheat protein replaced 50% of the whey protein concentrate, and also contained supplemental Lys and Met to match the profile of SMWP + M (i.e., Lys 2.6 and Met 0.9% on DM basis). No difference in any of the responses was observed by supplementing the milk protein based formula with Met or when hydrolyzed wheat protein was added to the formula. Results indicate that (1) a milk replacer based on skim milk protein and whey protein with a Lys concentration of ~2.6% does not benefit from Met supplementation, and (2) milk replacer containing 4.5% of the DM as hydrolyzed wheat protein and supplemented with Lys and Met can support the same growth performance as milk protein-based formulas.

  12. Assessment of the effect of methionine supplementation and inclusion of hydrolyzed wheat protein in milk protein-based milk replacers on the performance of intensively fed Holstein calves.

    Science.gov (United States)

    Castro, J J; Hwang, G H; Saito, A; Vermeire, D A; Drackley, J K

    2016-08-01

    The objectives of this study were to compare 2 milk replacers containing only milk proteins with or without supplemental Met, and to compare a milk replacer containing hydrolyzed wheat protein at 4.5% of dry matter (DM) and supplemental Lys and Met against the 2 all-milk-protein formulas, by assessing their effect on the growth performance, efficiency, and plasma urea nitrogen of pre-weaning Holstein calves. Thus, 57 Holstein calves were allotted to the following 3 treatments: (1) a skim milk plus whey protein concentrate-based milk replacer (SMWP) containing about 2.6% Lys and 0.6% Met on a DM basis; (2) SMWP + M based on skim milk and whey proteins, containing about 2.6% Lys, and supplemental Met to reach 0.9% on a DM basis; and (3) a skim milk plus whey protein concentrate plus 4.5% of the DM as hydrolyzed wheat protein based milk replacer (HWP + LM) where the wheat protein replaced 50% of the whey protein concentrate, and also contained supplemental Lys and Met to match the profile of SMWP + M (i.e., Lys 2.6 and Met 0.9% on DM basis). No difference in any of the responses was observed by supplementing the milk protein based formula with Met or when hydrolyzed wheat protein was added to the formula. Results indicate that (1) a milk replacer based on skim milk protein and whey protein with a Lys concentration of ~2.6% does not benefit from Met supplementation, and (2) milk replacer containing 4.5% of the DM as hydrolyzed wheat protein and supplemented with Lys and Met can support the same growth performance as milk protein-based formulas. PMID:27179863

  13. Unidirectional Light-Driven Molecular Motors Based on Overcrowded Alkenes

    NARCIS (Netherlands)

    Cnossen, Arjen; Browne, Wesley R.; Feringa, Ben L.; Credi, Alberto; Silvi, Serena; Venturi, Margherita

    2014-01-01

    Over the last two decades, interest in nanotechnology has led to the design and synthesis of a toolbox of nanoscale versions of macroscopic devices and components. In molecular nanotechnology, linear motors based on rotaxanes and rotary motors based on overcrowded alkenes are particularly promising

  14. [Estrogen replacement].

    Science.gov (United States)

    Søgaard, A J; Berntsen, G K; Magnus, J H; Tollan, A

    1998-02-10

    Recent research on long-term postmenopausal hormone replacement therapy (HRT) indicates a positive effect on both total mortality and morbidity. This has raised the question of widespread preventive long-term use of HRT. Possible side-effects and ideological issues related to preventive HRT have led to debate and uncertainty among health professionals, in the media, and in the population at large. In order to evaluate the level of knowledge about and attitudes towards HRT, a randomly selected group of 737 Norwegian women aged 16-79 was interviewed by the Central Bureau of Statistics. One in three women had received information about HRT in the last two years, mainly through weekly magazines and physicians. The proportion who answered the questions on knowledge correctly varied from 36% to 47%. Those who had been given information by a physician possessed accurate knowledge, had more positive attitudes towards HRT and were more willing to use HRT than women who had reviewed information through other channels. Women with a higher level of education were better informed and more knowledgeable than others, but were nevertheless more reluctant to use HRT than those who were less educated. The limited number of women who actually receive information on HRT, the low level of knowledge and the ambivalent attitudes toward HRT are a major challenge to the public health service.

  15. Environmental Phosphorus Recovery Based on Molecular Bioscavengers

    DEFF Research Database (Denmark)

    Gruber, Mathias Felix

    pressure to develop sustainable phosphorus practices as well as new technologies for phosphorus recovery. Nature has spent billions of years refining proteins that interact with phosphates. This has inspired the present work where the overall ambitions are: to facilitate the development of a recovery......Phosphorus is a ubiquitous element of all known life and as such it is found throughout numerous key molecules related to various cellular functions. The supply of phosphorus is tightly linked to global food security, since phosphorus is used to produce agricultural fertilizers, without which it...... would not be possible to feed the world population. Sadly, the current supply of phosphorus is based on the gradual depletion of limited fossil reserves, and some estimates predict that within 15-25 years we will consume more phosphorus than we can produce. There is therefore a strong international...

  16. Molecular partitioning based on the kinetic energy density

    Science.gov (United States)

    Noorizadeh, Siamak

    2016-05-01

    Molecular partitioning based on the kinetic energy density is performed to a number of chemical species, which show non-nuclear attractors (NNA) in their gradient maps of the electron density. It is found that NNAs are removed using this molecular partitioning and although the virial theorem is not valid for all of the basins obtained in the being used AIM, all of the atoms obtained using the new approach obey this theorem. A comparison is also made between some atomic topological parameters which are obtained from the new partitioning approach and those calculated based on the electron density partitioning.

  17. Exploring Sustainable Rocket Fuels: [Imidazolyl-Amine-BH2](+)-Cation-Based Ionic Liquids as Replacements for Toxic Hydrazine Derivatives.

    Science.gov (United States)

    Huang, Shi; Qi, Xiujuan; Zhang, Wenquan; Liu, Tianlin; Zhang, Qinghua

    2015-12-01

    The application of hypergolic ionic liquids as propellant fuels is a newly emerging area in the fields of chemistry and propulsion science. Herein, a new class of [imidazolyl-amine-BH2](+)-cation-based ionic liquids, which included fuel-rich anions, such as dicyanamide (N(CN)2(-)) and cyanoborohydride (BH3CN(-)) anions, were synthesized and characterized. As expected, all of the ionic liquids exhibited spontaneous combustion upon contact with the oxidizer 100 % HNO3. The densities of these ionic liquids varied from 0.99-1.12 g cm(-3), and the heats of formation, predicted based on Gaussian 09 calculations, were between -707.7 and 241.8 kJ mol(-1). Among them, the salt of compound 5, that is, (1-allyl-1H-imidazole-3-yl)-(trimethylamine)-dihydroboronium dicyanamide, exhibited the lowest viscosity (168 MPa s), good thermal properties (Tg 130 °C), and the shortest ignition-delay time (18 ms) with 100 % HNO3. These ionic fuels, as "green" replacements for toxic hydrazine-derivatives, may have potential applications as bipropellant formulations. PMID:26247801

  18. Validity of a simple Internet-based outcome-prediction tool in patients with total hip replacement: a pilot study.

    Science.gov (United States)

    Stöckli, Cornel; Theiler, Robert; Sidelnikov, Eduard; Balsiger, Maria; Ferrari, Stephen M; Buchzig, Beatus; Uehlinger, Kurt; Riniker, Christoph; Bischoff-Ferrari, Heike A

    2014-04-01

    We developed a user-friendly Internet-based tool for patients undergoing total hip replacement (THR) due to osteoarthritis to predict their pain and function after surgery. In the first step, the key questions were identified by statistical modelling in a data set of 375 patients undergoing THR. Based on multiple regression, we identified the two most predictive WOMAC questions for pain and the three most predictive WOMAC questions for functional outcome, while controlling for comorbidity, body mass index, age, gender and specific comorbidities relevant to the outcome. In the second step, a pilot study was performed to validate the resulting tool against the full WOMAC questionnaire among 108 patients undergoing THR. The mean difference between observed (WOMAC) and model-predicted value was -1.1 points (95% confidence interval, CI -3.8, 1.5) for pain and -2.5 points (95% CI -5.3, 0.3) for function. The model-predicted value was within 20% of the observed value in 48% of cases for pain and in 57% of cases for function. The tool demonstrated moderate validity, but performed weakly for patients with extreme levels of pain and extreme functional limitations at 3 months post surgery. This may have been partly due to early complications after surgery. However, the outcome-prediction tool may be useful in helping patients to become better informed about the realistic outcome of their THR. PMID:24585892

  19. Exploring Sustainable Rocket Fuels: [Imidazolyl-Amine-BH2](+)-Cation-Based Ionic Liquids as Replacements for Toxic Hydrazine Derivatives.

    Science.gov (United States)

    Huang, Shi; Qi, Xiujuan; Zhang, Wenquan; Liu, Tianlin; Zhang, Qinghua

    2015-12-01

    The application of hypergolic ionic liquids as propellant fuels is a newly emerging area in the fields of chemistry and propulsion science. Herein, a new class of [imidazolyl-amine-BH2](+)-cation-based ionic liquids, which included fuel-rich anions, such as dicyanamide (N(CN)2(-)) and cyanoborohydride (BH3CN(-)) anions, were synthesized and characterized. As expected, all of the ionic liquids exhibited spontaneous combustion upon contact with the oxidizer 100 % HNO3. The densities of these ionic liquids varied from 0.99-1.12 g cm(-3), and the heats of formation, predicted based on Gaussian 09 calculations, were between -707.7 and 241.8 kJ mol(-1). Among them, the salt of compound 5, that is, (1-allyl-1H-imidazole-3-yl)-(trimethylamine)-dihydroboronium dicyanamide, exhibited the lowest viscosity (168 MPa s), good thermal properties (Tg 130 °C), and the shortest ignition-delay time (18 ms) with 100 % HNO3. These ionic fuels, as "green" replacements for toxic hydrazine-derivatives, may have potential applications as bipropellant formulations.

  20. Induced base transistor fabricated by molecular beam epitaxy

    Science.gov (United States)

    Chang, C.-Y.; Liu, W. C.; Jame, M. S.; Wang, Y. H.; Luryi, S.

    1986-09-01

    A novel three-terminal hot-electron device, the induced base transistor (IBT), has been fabricated by molecular beam epitaxy. Two-dimensional electron gas induced by the applied collector field in an undoped GaAs quantum well is used as the base of the IBT. The common-base current gain alpha has been achieved as high as 0.96 under a collector bias of 2.5 V and an emitter current of 3 mA.

  1. Protein analysis based on molecular beacon probes and biofunctionalized nanoparticles

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    With the completion of the human genome-sequencing project, there has been a resulting change in the focus of studies from genomics to proteomics. By utilizing the inherent advantages of molecular beacon probes and biofunctionalized nanoparticles, a series of novel principles, methods and techniques have been exploited for bioanalytical and biomedical studies. This review mainly discusses the applications of molecular beacon probes and biofunctionalized nanoparticles-based technologies for realtime, in-situ, highly sensitive and highly selective protein analysis, including the nonspecific or specific protein detection and separation, protein/DNA interaction studies, cell surface protein recognition, and antigen-antibody binding process-based bacteria assays. The introduction of molecular beacon probes and biofunctionalized nanoparticles into the protein analysis area would necessarily advance the proteomics research.

  2. Plasmonic-Based Electrochemical Impedance Spectroscopy: Application to Molecular Binding

    Science.gov (United States)

    Lu, Jin; Wang, Wei; Wang, Shaopeng; Shan, Xiaonan; Li, Jinghong; Tao, Nongjian

    2012-01-01

    Plasmonic-based electrochemical impedance spectroscopy (P-EIS) is developed to investigate molecular binding on surfaces. Its basic principle relies on the sensitive dependence of surface plasmon resonance (SPR) signal on surface charge density, which is modulated by applying an AC potential to a SPR chip surface. The AC component of the SPR response gives the electrochemical impedance, and the DC component provides the conventional SPR detection. The plasmonic-based impedance measured over a range of frequency is in quantitative agreement with the conventional electrochemical impedance. Compared to the conventional SPR detection, P-EIS is sensitive to molecular binding taking place on the chip surface, and less sensitive to bulk refractive index changes or non-specific binding. Moreover, this new approach allows for simultaneous SPR and surface impedance analysis of molecular binding processes. PMID:22122514

  3. An Analysis of Differences in Terms of Professional Interests Based on the Project to Replace IAS 39

    Directory of Open Access Journals (Sweden)

    Cláudia Daniela Ferreira da Mota Carvalho

    2015-08-01

    Full Text Available The professional interests of the various stakeholders groups are often seen as obstacles to full accounting harmonization. Studying different professional interests in the accounting domain is significant for organizations involved in the international accounting harmonization process, insofar as it enables them to identify the main obstacles to face in order to achieve full harmonization. Thus, this article is aimed at analyzing the differences in terms of professional interests by addressing the participation of various stakeholders groups in the process of issuing/modifying standards of the International Accounting Standards Board (IASB. Based on content analysis, we examined the comment letters sent to the IASB in the context of the first part of the first phase of the project to replace the International Accounting Standard (IAS 39, entitled "Financial Instruments - Recognition and Measurement", by the International Financial Reporting Standard (IFRS 9, on its turn entitled "Financial Instruments". Respondents were identified according to the stakeholders group, and, later, the collected data underwent a nonparametric chi-square test. The results of this study indicate there are significant differences between the answers obtained from the various stakeholders groups involved in the process of issuing or reviewing a standard of the IASB, above all made clear between the group of financial preparers and the regulatory and/or standard-setting agencies and the professional associations related to accounting.

  4. Fullerene-based Anchoring Groups for Molecular Electronics

    DEFF Research Database (Denmark)

    Martin, Christian A.; Ding, Dapeng; Sørensen, Jakob Kryger;

    2008-01-01

    We present results on a new fullerene-based anchoring group for molecular electronics. Using lithographic mechanically controllable break junctions in vacuum we have determined the conductance and stability of single-molecule junctions of 1,4-bis(fullero[c]pyrrolidin-1-yl)benzene. The compound can...

  5. Molecular Recognition: Detection of Colorless Compounds Based on Color Change

    Science.gov (United States)

    Khalafi, Lida; Kashani, Samira; Karimi, Javad

    2016-01-01

    A laboratory experiment is described in which students measure the amount of cetirizine in allergy-treatment tablets based on molecular recognition. The basis of recognition is competition of cetirizine with phenolphthalein to form an inclusion complex with ß-cyclodextrin. Phenolphthalein is pinkish under basic condition, whereas it's complex form…

  6. Simulating boreal forest carbon dynamics after stand-replacing fire disturbance: insights from a global process-based vegetation model

    Directory of Open Access Journals (Sweden)

    C. Yue

    2013-04-01

    Full Text Available Stand-replacing fires are the dominant fire type in North American boreal forest and leave a historical legacy of a mosaic landscape of different aged forest cohorts. To accurately quantify the role of fire in historical and current regional forest carbon balance using models, one needs to explicitly simulate the new forest cohort that is established after fire. The present study adapted the global process-based vegetation model ORCHIDEE to simulate boreal forest fire CO2 emissions and follow-up recovery after a stand-replacing fire, with representation of postfire new cohort establishment, forest stand structure and the following self-thinning process. Simulation results are evaluated against three clusters of postfire forest chronosequence observations in Canada and Alaska. Evaluation variables for simulated postfire carbon dynamics include: fire carbon emissions, CO2 fluxes (gross primary production, total ecosystem respiration and net ecosystem exchange, leaf area index (LAI, and biometric measurements (aboveground biomass carbon, forest floor carbon, woody debris carbon, stand individual density, stand basal area, and mean diameter at breast height. The model simulation results, when forced by local climate and the atmospheric CO2 history on each chronosequence site, generally match the observed CO2 fluxes and carbon stock data well, with model-measurement mean square root of deviation comparable with measurement accuracy (for CO2 flux ~100 g C m−2 yr−1, for biomass carbon ~1000 g C m−2 and for soil carbon ~2000 g C m−2. We find that current postfire forest carbon sink on evaluation sites observed by chronosequence methods is mainly driven by historical atmospheric CO2 increase when forests recover from fire disturbance. Historical climate generally exerts a negative effect, probably due to increasing water stress caused by significant temperature increase without sufficient increase in precipitation. Our simulation results

  7. Simulating boreal forest carbon dynamics after stand-replacing fire disturbance: insights from a global process-based vegetation model

    Science.gov (United States)

    Yue, C.; Ciais, P.; Luyssaert, S.; Cadule, P.; Harden, J.; Randerson, J.; Bellassen, V.; Wang, T.; Piao, S. L.; Poulter, B.; Viovy, N.

    2013-12-01

    Stand-replacing fires are the dominant fire type in North American boreal forests. They leave a historical legacy of a mosaic landscape of different aged forest cohorts. This forest age dynamics must be included in vegetation models to accurately quantify the role of fire in the historical and current regional forest carbon balance. The present study adapted the global process-based vegetation model ORCHIDEE to simulate the CO2 emissions from boreal forest fire and the subsequent recovery after a stand-replacing fire; the model represents postfire new cohort establishment, forest stand structure and the self-thinning process. Simulation results are evaluated against observations of three clusters of postfire forest chronosequences in Canada and Alaska. The variables evaluated include: fire carbon emissions, CO2 fluxes (gross primary production, total ecosystem respiration and net ecosystem exchange), leaf area index, and biometric measurements (aboveground biomass carbon, forest floor carbon, woody debris carbon, stand individual density, stand basal area, and mean diameter at breast height). When forced by local climate and the atmospheric CO2 history at each chronosequence site, the model simulations generally match the observed CO2 fluxes and carbon stock data well, with model-measurement mean square root of deviation comparable with the measurement accuracy (for CO2 flux ~100 g C m-2 yr-1, for biomass carbon ~1000 g C m-2 and for soil carbon ~2000 g C m-2). We find that the current postfire forest carbon sink at the evaluation sites, as observed by chronosequence methods, is mainly due to a combination of historical CO2 increase and forest succession. Climate change and variability during this period offsets some of these expected carbon gains. The negative impacts of climate were a likely consequence of increasing water stress caused by significant temperature increases that were not matched by concurrent increases in precipitation. Our simulation results

  8. Simulating boreal forest carbon dynamics after stand-replacing fire disturbance: insights from a global process-based vegetation model

    Science.gov (United States)

    Yue, C.; Ciais, P.; Luyssaert, S.; Cadule, P.; Harden, J.; Randerson, J.; Bellassen, V.; Wang, T.; Piao, S.L.; Poulter, B.; Viovy, N.

    2013-01-01

    Stand-replacing fires are the dominant fire type in North American boreal forests. They leave a historical legacy of a mosaic landscape of different aged forest cohorts. This forest age dynamics must be included in vegetation models to accurately quantify the role of fire in the historical and current regional forest carbon balance. The present study adapted the global process-based vegetation model ORCHIDEE to simulate the CO2 emissions from boreal forest fire and the subsequent recovery after a stand-replacing fire; the model represents postfire new cohort establishment, forest stand structure and the self-thinning process. Simulation results are evaluated against observations of three clusters of postfire forest chronosequences in Canada and Alaska. The variables evaluated include: fire carbon emissions, CO2 fluxes (gross primary production, total ecosystem respiration and net ecosystem exchange), leaf area index, and biometric measurements (aboveground biomass carbon, forest floor carbon, woody debris carbon, stand individual density, stand basal area, and mean diameter at breast height). When forced by local climate and the atmospheric CO2 history at each chronosequence site, the model simulations generally match the observed CO2 fluxes and carbon stock data well, with model-measurement mean square root of deviation comparable with the measurement accuracy (for CO2 flux ~100 g C m−2 yr−1, for biomass carbon ~1000 g C m−2 and for soil carbon ~2000 g C m−2). We find that the current postfire forest carbon sink at the evaluation sites, as observed by chronosequence methods, is mainly due to a combination of historical CO2 increase and forest succession. Climate change and variability during this period offsets some of these expected carbon gains. The negative impacts of climate were a likely consequence of increasing water stress caused by significant temperature increases that were not matched by concurrent increases in precipitation. Our simulation

  9. Intelligent DNA-based molecular diagnostics using linked genetic markers

    Energy Technology Data Exchange (ETDEWEB)

    Pathak, D.K.; Perlin, M.W.; Hoffman, E.P.

    1994-12-31

    This paper describes a knowledge-based system for molecular diagnostics, and its application to fully automated diagnosis of X-linked genetic disorders. Molecular diagnostic information is used in clinical practice for determining genetic risks, such as carrier determination and prenatal diagnosis. Initially, blood samples are obtained from related individuals, and PCR amplification is performed. Linkage-based molecular diagnosis then entails three data analysis steps. First, for every individual, the alleles (i.e., DNA composition) are determined at specified chromosomal locations. Second, the flow of genetic material among the individuals is established. Third, the probability that a given individual is either a carrier of the disease or affected by the disease is determined. The current practice is to perform each of these three steps manually, which is costly, time consuming, labor-intensive, and error-prone. As such, the knowledge-intensive data analysis and interpretation supersede the actual experimentation effort as the major bottleneck in molecular diagnostics. By examining the human problem solving for the task, we have designed and implemented a prototype knowledge-based system capable of fully automating linkage-based molecular diagnostics in X-linked genetic disorders, including Duchenne Muscular Dystrophy (DMD). Our system uses knowledge-based interpretation of gel electrophoresis images to determine individual DNA marker labels, a constraint satisfaction search for consistent genetic flow among individuals, and a blackboard-style problem solver for risk assessment. We describe the system`s successful diagnosis of DMD carrier and affected individuals from raw clinical data.

  10. Chemical sensors based on molecularly modified metallic nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Haick, Hossam [Department of Chemical Engineering and Russell Berrie Nanotechnology Institute, Technion - Israel Institute of Technology, Haifa 32000 (Israel)

    2007-12-07

    This paper presents a concise, although admittedly non-exhaustive, didactic review of some of the main concepts and approaches related to the use of molecularly modified metal nanoparticles in or as chemical sensors. This paper attempts to pull together different views and terminologies used in sensors based on molecularly modified metal nanoparticles, including those established upon electrochemical, optical, surface Plasmon resonance, piezoelectric and electrical transduction approaches. Finally, this paper discusses briefly the main advantages and disadvantages of each of the presented class of sensors. (review article)

  11. Microchip-based Devices for Molecular Diagnosis of Genetic Diseases.

    Science.gov (United States)

    Cheng; Fortina; Surrey; Kricka; Wilding

    1996-09-01

    Microchips, constructed with a variety of microfabrication technologies (photolithography, micropatterning, microjet printing, light-directed chemical synthesis, laser stereochemical etching, and microcontact printing) are being applied to molecular biology. The new microchip-based analytical devices promise to solve the analytical problems faced by many molecular biologists (eg, contamination, low throughput, and high cost). They may revolutionize molecular biology and its application in clinical medicine, forensic science, and environmental monitoring. A typical biochemical analysis involves three main steps: (1) sample preparation, (2) biochemical reaction, and (3) detection (either separation or hybridization may be involved) accompanied by data acquisition and interpretation. The construction of a miniturized analyzer will therefore necessarily entail the miniaturization and integration of all three of these processes. The literature related to the miniaturization of these three processes indicates that the greatest emphasis so far is on the investigation and development of methods for the detection of nucleic acid, followed by the optimization of a biochemical reaction, such as the polymerase chain reaction. The first step involving sample preparation has received little attention. In this review the state of the art of, microchip-based, miniaturized analytical processes (eg, sample preparation, biochemical reaction, and detection of products) are outlined and the applications of microchip-based devices in the molecular diagnosis of genetic diseases are discussed. PMID:10462559

  12. Graph-based interpretation of the Molecular Interstellar Medium Segmentation

    CERN Document Server

    Colombo, Dario; Ginsburg, Adam; Duarte-Cabral, Ana; Hughes, Annie

    2015-01-01

    We present a generalization of the Giant Molecular Cloud (GMC) identification problem based on cluster analysis. The method we designed, SCIMES (Spectral Clustering for Interstellar Molecular Emission Segmentation) considers the dendrogram of emission in the broader framework of graph theory and utilizes spectral clustering to find discrete regions with similar emission properties. For Galactic molecular cloud structures, we show that the characteristic volume and/or integrated CO luminosity are useful criteria to define the clustering, yielding emission structures that closely reproduce "by-eye" identification results. SCIMES performs best on well-resolved, high-resolution data, making it complementary to other available algorithms. Using 12CO(1-0) data for the Orion-Monoceros complex, we demonstrate that SCIMES provides robust results against changes of the dendrogram-construction parameters, noise realizations and degraded resolution. By comparing SCIMES with other cloud decomposition approaches, we show t...

  13. Gesture Interaction Browser-Based 3D Molecular Viewer.

    Science.gov (United States)

    Virag, Ioan; Stoicu-Tivadar, Lăcrămioara; Crişan-Vida, Mihaela

    2016-01-01

    The paper presents an open source system that allows the user to interact with a 3D molecular viewer using associated hand gestures for rotating, scaling and panning the rendered model. The novelty of this approach is that the entire application is browser-based and doesn't require installation of third party plug-ins or additional software components in order to visualize the supported chemical file formats. This kind of solution is suitable for instruction of users in less IT oriented environments, like medicine or chemistry. For rendering various molecular geometries our team used GLmol (a molecular viewer written in JavaScript). The interaction with the 3D models is made with Leap Motion controller that allows real-time tracking of the user's hand gestures. The first results confirmed that the resulting application leads to a better way of understanding various types of translational bioinformatics related problems in both biomedical research and education.

  14. Capacity of Diffusion-based Molecular Communication with Ligand Receptors

    CERN Document Server

    Einolghozati, Arash; Fekri, Faramarz

    2012-01-01

    A diffusion-based molecular communication system has two major components: the diffusion in the medium, and the ligand-reception. Information bits, encoded in the time variations of the concentration of molecules, are conveyed to the receiver front through the molecular diffusion in the medium. The receiver, in turn, measures the concentration of the molecules in its vicinity in order to retrieve the information. This is done via ligand-reception process. In this paper, we develop models to study the constraints imposed by the concentration sensing at the receiver side and derive the maximum rate by which a ligand-receiver can receive information. Therefore, the overall capacity of the diffusion channel with the ligand receptors can be obtained by combining the results presented in this paper with our previous work on the achievable information rate of molecular communication over the diffusion channel.

  15. Gesture Interaction Browser-Based 3D Molecular Viewer.

    Science.gov (United States)

    Virag, Ioan; Stoicu-Tivadar, Lăcrămioara; Crişan-Vida, Mihaela

    2016-01-01

    The paper presents an open source system that allows the user to interact with a 3D molecular viewer using associated hand gestures for rotating, scaling and panning the rendered model. The novelty of this approach is that the entire application is browser-based and doesn't require installation of third party plug-ins or additional software components in order to visualize the supported chemical file formats. This kind of solution is suitable for instruction of users in less IT oriented environments, like medicine or chemistry. For rendering various molecular geometries our team used GLmol (a molecular viewer written in JavaScript). The interaction with the 3D models is made with Leap Motion controller that allows real-time tracking of the user's hand gestures. The first results confirmed that the resulting application leads to a better way of understanding various types of translational bioinformatics related problems in both biomedical research and education. PMID:27350455

  16. Molecular docking and structure-based drug design strategies.

    Science.gov (United States)

    Ferreira, Leonardo G; Dos Santos, Ricardo N; Oliva, Glaucius; Andricopulo, Adriano D

    2015-07-22

    Pharmaceutical research has successfully incorporated a wealth of molecular modeling methods, within a variety of drug discovery programs, to study complex biological and chemical systems. The integration of computational and experimental strategies has been of great value in the identification and development of novel promising compounds. Broadly used in modern drug design, molecular docking methods explore the ligand conformations adopted within the binding sites of macromolecular targets. This approach also estimates the ligand-receptor binding free energy by evaluating critical phenomena involved in the intermolecular recognition process. Today, as a variety of docking algorithms are available, an understanding of the advantages and limitations of each method is of fundamental importance in the development of effective strategies and the generation of relevant results. The purpose of this review is to examine current molecular docking strategies used in drug discovery and medicinal chemistry, exploring the advances in the field and the role played by the integration of structure- and ligand-based methods.

  17. Multiferroic materials based on organic transition-metal molecular nanowires.

    Science.gov (United States)

    Wu, Menghao; Burton, J D; Tsymbal, Evgeny Y; Zeng, Xiao Cheng; Jena, Puru

    2012-09-01

    We report on the density functional theory aided design of a variety of organic ferroelectric and multiferroic materials by functionalizing crystallized transition-metal molecular sandwich nanowires with chemical groups such as -F, -Cl, -CN, -NO(2), ═O, and -OH. Such functionalized polar wires exhibit molecular reorientation in response to an electric field. Ferroelectric polarizations as large as 23.0 μC/cm(2) are predicted in crystals based on fully hydroxylized sandwich nanowires. Furthermore, we find that organic nanowires formed by sandwiching transition-metal atoms in croconic and rhodizonic acids, dihydroxybenzoquinone, dichloro-dihydroxy-p-benzoquinone, or benzene decorated by -COOH groups exhibit ordered magnetic moments, leading to a multiferroic organometallic crystal. When crystallized through hydrogen bonds, the microscopic molecular reorientation translates into a switchable polarization through proton transfer. A giant interface magnetoelectric response that is orders of magnitude greater than previously reported for conventional oxide heterostructure interfaces is predicted. PMID:22881120

  18. Bio-Mimetic Sensors Based on Molecularly Imprinted Membranes

    Directory of Open Access Journals (Sweden)

    Catia Algieri

    2014-07-01

    Full Text Available An important challenge for scientific research is the production of artificial systems able to mimic the recognition mechanisms occurring at the molecular level in living systems. A valid contribution in this direction resulted from the development of molecular imprinting. By means of this technology, selective molecular recognition sites are introduced in a polymer, thus conferring it bio-mimetic properties. The potential applications of these systems include affinity separations, medical diagnostics, drug delivery, catalysis, etc. Recently, bio-sensing systems using molecularly imprinted membranes, a special form of imprinted polymers, have received the attention of scientists in various fields. In these systems imprinted membranes are used as bio-mimetic recognition elements which are integrated with a transducer component. The direct and rapid determination of an interaction between the recognition element and the target analyte (template was an encouraging factor for the development of such systems as alternatives to traditional bio-assay methods. Due to their high stability, sensitivity and specificity, bio-mimetic sensors-based membranes are used for environmental, food, and clinical uses. This review deals with the development of molecularly imprinted polymers and their different preparation methods. Referring to the last decades, the application of these membranes as bio-mimetic sensor devices will be also reported.

  19. Arthropod phylogeny based on eight molecular loci and morphology

    Science.gov (United States)

    Giribet, G.; Edgecombe, G. D.; Wheeler, W. C.

    2001-01-01

    The interrelationships of major clades within the Arthropoda remain one of the most contentious issues in systematics, which has traditionally been the domain of morphologists. A growing body of DNA sequences and other types of molecular data has revitalized study of arthropod phylogeny and has inspired new considerations of character evolution. Novel hypotheses such as a crustacean-hexapod affinity were based on analyses of single or few genes and limited taxon sampling, but have received recent support from mitochondrial gene order, and eye and brain ultrastructure and neurogenesis. Here we assess relationships within Arthropoda based on a synthesis of all well sampled molecular loci together with a comprehensive data set of morphological, developmental, ultrastructural and gene-order characters. The molecular data include sequences of three nuclear ribosomal genes, three nuclear protein-coding genes, and two mitochondrial genes (one protein coding, one ribosomal). We devised new optimization procedures and constructed a parallel computer cluster with 256 central processing units to analyse molecular data on a scale not previously possible. The optimal 'total evidence' cladogram supports the crustacean-hexapod clade, recognizes pycnogonids as sister to other euarthropods, and indicates monophyly of Myriapoda and Mandibulata.

  20. Graph-based interpretation of the molecular interstellar medium segmentation

    Science.gov (United States)

    Colombo, D.; Rosolowsky, E.; Ginsburg, A.; Duarte-Cabral, A.; Hughes, A.

    2015-12-01

    We present a generalization of the giant molecular cloud identification problem based on cluster analysis. The method we designed, SCIMES (Spectral Clustering for Interstellar Molecular Emission Segmentation) considers the dendrogram of emission in the broader framework of graph theory and utilizes spectral clustering to find discrete regions with similar emission properties. For Galactic molecular cloud structures, we show that the characteristic volume and/or integrated CO luminosity are useful criteria to define the clustering, yielding emission structures that closely reproduce `by-eye' identification results. SCIMES performs best on well-resolved, high-resolution data, making it complementary to other available algorithms. Using 12CO(1-0) data for the Orion-Monoceros complex, we demonstrate that SCIMES provides robust results against changes of the dendrogram-construction parameters, noise realizations and degraded resolution. By comparing SCIMES with other cloud decomposition approaches, we show that our method is able to identify all canonical clouds of the Orion-Monoceros region, avoiding the overdivision within high-resolution survey data that represents a common limitation of several decomposition algorithms. The Orion-Monoceros objects exhibit hierarchies and size-line width relationships typical to the turbulent gas in molecular clouds, although `the Scissors' region deviates from this common description. SCIMES represents a significant step forward in moving away from pixel-based cloud segmentation towards a more physical-oriented approach, where virtually all properties of the ISM can be used for the segmentation of discrete objects.

  1. Forcefields based molecular modeling on the mechanical and physical properties of emeraldine base polyaniline

    NARCIS (Netherlands)

    Chen, X.; Yuan, C.A.; Wong, C.K.Y.; Zhang, G.Q.

    2010-01-01

    Molecular dynamics (MD) and molecular mechanical (MM) analysis are carried out to provide reliable and accurate model for emeraldine base polyaniline. This study validate the forcefields and model with the physical and mechanical properties of the polyaniline. The temperature effects on non-bond ene

  2. [Evolution and systematics of nematodes based on molecular investigation].

    Science.gov (United States)

    Okulewicz, Anna; Perec, Agnieszka

    2004-01-01

    Evolution and systematics of nematodes based on molecular investigation. The use of molecular phylogenetics to examine the interrelationships between animal parasites, free-living nematodes, and plant parasites versus traditional classification based on morphological-ecological characters was discussed and reviewed. Distinct differences were observed between parasitic nematodes and free-living ones. Within the former group, animal parasites turned out to be distinctly different from plant parasites. Using small subunit of ribosomal RNA gene sequence from a wide range of nematodes, there is a possibility to compare animal-parasitic, plant-parasitic and free-living taxa. Nowadays the parasitic nematodes expressed sequence tag (EST) project is currently generating sequence information to provide a new source of data to examine the evolutionary history of this taxonomic group. PMID:16859012

  3. Comparing Motivational Interviewing-Based Treatment and its combination with Nicotine Replacement Therapy on smoking cessation in prisoners: a randomized controlled clinical trial

    OpenAIRE

    Jalali, Farzad; Afshari, Reza; Babaei, Ali; Abasspour, Hassan; Vahedian-Shahroodi, Mohammad

    2015-01-01

    Background The prevalence of smoking is much higher in prisoners than it is in the general population. Prisoners who smoke cause many health problems for themselves and other prisoners. Therefore, we should help them stop smoking. Objective To compare the effects of motivational interviewing-based (MI-based) treatment and its combination with nicotine replacement therapy (NRT) on smoking cessation in prisoners at Mashhad Central Prison. Methods The study was designed as a double-blind, random...

  4. Organization of a radioisotope based molecular biology laboratory

    International Nuclear Information System (INIS)

    Polymerase chain reaction (PCR) has revolutionized the application of molecular techniques to medicine. Together with other molecular biology techniques it is being increasingly applied to human health for identifying prognostic markers and drug resistant profiles, developing diagnostic tests and genotyping systems and for treatment follow-up of certain diseases in developed countries. Developing Member States have expressed their need to also benefit from the dissemination of molecular advances. The use of radioisotopes, as a step in the detection process or for increased sensitivity and specificity is well established, making it ideally suitable for technology transfer. Many molecular based projects using isotopes for detecting and studying micro organisms, hereditary and neoplastic diseases are received for approval every year. In keeping with the IAEA's programme, several training activities and seminars have been organized to enhance the capabilities of developing Member States to employ in vitro nuclear medicine technologies for managing their important health problems and for undertaking related basic and clinical research. The background material for this publication was collected at training activities and from feedback received from participants at research and coordination meetings. In addition, a consultants' meeting was held in June 2004 to compile the first draft of this report. Previous IAEA TECDOCS, namely IAEA-TECDOC-748 and IAEA-TECDOC-1001, focused on molecular techniques and their application to medicine while the present publication provides information on organization of the laboratory, quality assurance and radio-safety. The technology has specific requirements of the way the laboratory is organized (e.g. for avoiding contamination and false positives in PCR) and of quality assurance in order to provide accurate information to decision makers. In addition while users of the technology accept the scientific rationale of using radio

  5. The dappled nature of causes of psychiatric illness: replacing the organic-functional/hardware-software dichotomy with empirically based pluralism.

    Science.gov (United States)

    Kendler, K S

    2012-04-01

    Our tendency to see the world of psychiatric illness in dichotomous and opposing terms has three major sources: the philosophy of Descartes, the state of neuropathology in late nineteenth century Europe (when disorders were divided into those with and without demonstrable pathology and labeled, respectively, organic and functional), and the influential concept of computer functionalism wherein the computer is viewed as a model for the human mind-brain system (brain=hardware, mind=software). These mutually re-enforcing dichotomies, which have had a pernicious influence on our field, make a clear prediction about how 'difference-makers' (aka causal risk factors) for psychiatric disorders should be distributed in nature. In particular, are psychiatric disorders like our laptops, which when they dysfunction, can be cleanly divided into those with software versus hardware problems? I propose 11 categories of difference-makers for psychiatric illness from molecular genetics through culture and review their distribution in schizophrenia, major depression and alcohol dependence. In no case do these distributions resemble that predicted by the organic-functional/hardware-software dichotomy. Instead, the causes of psychiatric illness are dappled, distributed widely across multiple categories. We should abandon Cartesian and computer-functionalism-based dichotomies as scientifically inadequate and an impediment to our ability to integrate the diverse information about psychiatric illness our research has produced. Empirically based pluralism provides a rigorous but dappled view of the etiology of psychiatric illness. Critically, it is based not on how we wish the world to be but how the difference-makers for psychiatric illness are in fact distributed.

  6. Molecular Beacon CNT-based Detection of SNPs

    Science.gov (United States)

    Egorova, V. P.; Krylova, H. V.; Lipnevich, I. V.; Veligura, A. A.; Shulitsky, B. G.; Y Fedotenkova, L.

    2015-11-01

    An fluorescence quenching effect due to few-walled carbon nanotubes chemically modified by carboxyl groups has been utilized to discriminate Single Nucleotide Polymorphism (SNP). It was shown that the complex obtained from these nanotube and singlestranded primer DNA is formed due to stacking interactions between the hexagons of the nanotubes and aromatic rings of nucleotide bases as well as due to establishing of hydrogen bonds between acceptor amine groups of nucleotide bases and donor carboxyl groups of the nanotubes. It has been demonstrated that these complexes may be used to make highly effective DNA biosensors detecting SNPs which operate as molecular beacons.

  7. Affinity sensor based on immobilized molecular imprinted synthetic recognition elements.

    Science.gov (United States)

    Lenain, Pieterjan; De Saeger, Sarah; Mattiasson, Bo; Hedström, Martin

    2015-07-15

    An affinity sensor based on capacitive transduction was developed to detect a model compound, metergoline, in a continuous flow system. This system simulates the monitoring of low-molecular weight organic compounds in natural flowing waters, i.e. rivers and streams. During operation in such scenarios, control of the experimental parameters is not possible, which poses a true analytical challenge. A two-step approach was used to produce a sensor for metergoline. Submicron spherical molecularly imprinted polymers, used as recognition elements, were obtained through emulsion polymerization and subsequently coupled to the sensor surface by electropolymerization. This way, a robust and reusable sensor was obtained that regenerated spontaneously under the natural conditions in a river. Small organic compounds could be analyzed in water without manipulating the binding or regeneration conditions, thereby offering a viable tool for on-site application. PMID:25703726

  8. A Molecular Imaging Approach to Mercury Sensing Based on Hyperpolarized (129)Xe Molecular Clamp Probe.

    Science.gov (United States)

    Guo, Qianni; Zeng, Qingbin; Jiang, Weiping; Zhang, Xiaoxiao; Luo, Qing; Zhang, Xu; Bouchard, Louis-S; Liu, Maili; Zhou, Xin

    2016-03-14

    Mercury pollution, in the form of mercury ions (Hg(2+)), is a major health and environmental hazard. Commonly used sensors are invasive and limited to point measurements. Fluorescence-based sensors do not provide depth resolution needed to image spatial distributions. Herein we report a novel sensor capable of yielding spatial distributions by MRI using hyperpolarized (129)Xe. A molecular clamp probe was developed consisting of dipyrrolylquinoxaline (DPQ) derivatives and twocryptophane-A cages. The DPQ derivatives act as cation receptors whereas cryptophane-A acts as a suitable host molecule for xenon. When the DPQ moiety interacts with mercury ions, the molecular clamp closes on the ion. Due to overlap of the electron clouds of the two cryptophane-A cages, the shielding effect on the encapsulated Xe becomes important. This leads to an upfield change of the chemical shift of the encapsulated Xe. This sensor exhibits good selectivity and sensitivity toward the mercury ion. This mercury-activated hyperpolarized (129)Xe-based chemosensor is a new concept method for monitoring Hg(2+) ion distributions by MRI.

  9. Tunneling Nanoelectromechanical Switches Based on Compressible Molecular Thin Films.

    Science.gov (United States)

    Niroui, Farnaz; Wang, Annie I; Sletten, Ellen M; Song, Yi; Kong, Jing; Yablonovitch, Eli; Swager, Timothy M; Lang, Jeffrey H; Bulović, Vladimir

    2015-08-25

    Abrupt switching behavior and near-zero leakage current of nanoelectromechanical (NEM) switches are advantageous properties through which NEMs can outperform conventional semiconductor electrical switches. To date, however, typical NEMs structures require high actuation voltages and can prematurely fail through permanent adhesion (defined as stiction) of device components. To overcome these challenges, in the present work we propose a NEM switch, termed a "squitch," which is designed to electromechanically modulate the tunneling current through a nanometer-scale gap defined by an organic molecular film sandwiched between two electrodes. When voltage is applied across the electrodes, the generated electrostatic force compresses the sandwiched molecular layer, thereby reducing the tunneling gap and causing an exponential increase in the current through the device. The presence of the molecular layer avoids direct contact of the electrodes during the switching process. Furthermore, as the layer is compressed, the increasing surface adhesion forces are balanced by the elastic restoring force of the deformed molecules which can promote zero net stiction and recoverable switching. Through numerical analysis, we demonstrate the potential of optimizing squitch design to enable large on-off ratios beyond 6 orders of magnitude with operation in the sub-1 V regime and with nanoseconds switching times. Our preliminary experimental results based on metal-molecule-graphene devices suggest the feasibility of the proposed tunneling switching mechanism. With optimization of device design and material engineering, squitches can give rise to a broad range of low-power electronic applications. PMID:26244821

  10. Molecular based subtyping of feline mammary carcinomas and clinicopathological characterization.

    Science.gov (United States)

    Soares, Maria; Madeira, Sara; Correia, Jorge; Peleteiro, Maria; Cardoso, Fátima; Ferreira, Fernando

    2016-06-01

    Molecular classification of feline mammary carcinomas (FMC) from which specific behavioral patterns may be estimated has potential applications in veterinary clinical practice and in comparative oncology. In this perspective, the main goal of this study was to characterize both the clinical and the pathological features of the different molecular phenotypes found in a population of FMC (n = 102), using the broadly accepted IHC-based classification established by St. Gallen International Expert Consensus panel. The luminal B/HER2-negative subtype was the most common (29.4%, 30/102) followed by luminal B/HER2-positive subtype (19.6%, 20/102), triple negative basal-like (16.7%, 17/102), luminal A (14.7%, 15/102), triple negative normal-like (12.7%, 13/102) and finally, HER2-positive subtype (6.9%, 7/102). Luminal A subtype was significantly associated with smaller tumors (p = 0.024) and with well differentiated ones (p molecular subtypes in each carcinoma, revealing that all independent lesions should be analyzed in order to improve the clinical management of animals. Finally, the similarities between the subtypes of feline mammary tumors and human breast cancer, reveal that feline can be a valuable model for comparative studies. PMID:27212699

  11. Molecular Docking and Structure-Based Drug Design Strategies

    Directory of Open Access Journals (Sweden)

    Leonardo G. Ferreira

    2015-07-01

    Full Text Available Pharmaceutical research has successfully incorporated a wealth of molecular modeling methods, within a variety of drug discovery programs, to study complex biological and chemical systems. The integration of computational and experimental strategies has been of great value in the identification and development of novel promising compounds. Broadly used in modern drug design, molecular docking methods explore the ligand conformations adopted within the binding sites of macromolecular targets. This approach also estimates the ligand-receptor binding free energy by evaluating critical phenomena involved in the intermolecular recognition process. Today, as a variety of docking algorithms are available, an understanding of the advantages and limitations of each method is of fundamental importance in the development of effective strategies and the generation of relevant results. The purpose of this review is to examine current molecular docking strategies used in drug discovery and medicinal chemistry, exploring the advances in the field and the role played by the integration of structure- and ligand-based methods.

  12. Accelerating convergence of molecular dynamics-based structural relaxation

    DEFF Research Database (Denmark)

    Christensen, Asbjørn

    2005-01-01

    We describe strategies to accelerate the terminal stage of molecular dynamics (MD)based relaxation algorithms, where a large fraction of the computational resources are used. First, we analyze the qualitative and quantitative behavior of the QuickMin family of MD relaxation algorithms and explore...... an MD trajectory, as another route for final phase acceleration. Our suggestions may be implemented within most MD quench implementations with a few, straightforward lines of code, thus maintaining the appealing simplicity of the MD quench algorithms. In this paper, we also bridge the conceptual gap...

  13. Molecular Dipole Osmosis Based on Induced Charge Electro-Osmosis

    Science.gov (United States)

    Sugioka, Hideyuki

    2016-09-01

    We propose a novel mechanism of producing a large nonlinear electrokinetic vortex flow around a nonconductive polar molecule in an electrolyte. That is, a large nonlinear electrokinetic slip velocity is derived by considering a local giant permittivity due to a molecular electric dipole moment with induced-charge electro-osmosis (ICEO). Different from the conventional ICEO theory, our theory predicts that a nonconductive biomaterial, such as a base of a deoxyribonucleic acid (DNA) molecule, has a significantly high ICEO flow velocity because of its large local permittivity. We consider that our findings will contribute markedly to promising biomedical applications.

  14. Recent advances on polyoxometalate-based molecular and composite materials.

    Science.gov (United States)

    Song, Yu-Fei; Tsunashima, Ryo

    2012-11-21

    Polyoxometalates (POMs) are a subset of metal oxides with unique physical and chemical properties, which can be reliably modified through various techniques and methods to develop sophisticated materials and devices. In parallel with the large number of new crystal structures reported in the literature, the application of these POMs towards multifunctional materials has attracted considerable attention. This critical review summarizes recent progress on POM-based molecular and composite materials, and particularly highlights the emerging areas that are closely related to surface, electronic, energy, environment, life science, etc. (171 references). PMID:22850732

  15. A Systematic Review of Function-Based Replacement Behavior Interventions for Students With and At Risk for Emotional and Behavioral Disorders.

    Science.gov (United States)

    McKenna, John William; Flower, Andrea; Adamson, Reesha

    2016-09-01

    Students with emotional and behavioral disorders and students considered at risk often have social deficits. Although social skills interventions are often provided to this student population, there are some concerns regarding how these interventions are conceived and provided. One possible way to improve the effectiveness of social skills interventions is to use functional behavior assessment data to tailor the interventions to a student's individual needs and the contexts in which social skills deficits and problem behaviors occur. This approach is commonly referred to as replacement behavior training. In this study, the literature on function-based replacement behavior interventions is systematically reviewed. In addition, studies are evaluated according to the What Works Clearinghouse design and evidence standards for single-case research. Although this research base does not meet the What Works Clearinghouse replication standards, function-based replacement behavior interventions appear to be a promising practice for addressing problem behaviors. Implications for practice, areas for future research, and study limitations are discussed. PMID:26702960

  16. Effect of replacing alfalfa with panicled-tick clover or sericea lespedeza in corn-alfalfa-based substrates on in vitro ruminal methane production.

    Science.gov (United States)

    Naumann, H D; Lambert, B D; Armstrong, S A; Fonseca, M A; Tedeschi, L O; Muir, J P; Ellersieck, M R

    2015-06-01

    Methane emissions from ruminant livestock contribute to total anthropogenic greenhouse gas emissions and reduce metabolizable energy intake by the animal. Condensed tannins (CT) are polyphenolic plant secondary compounds commonly produced by some perennial forage legumes that characteristically bind to protein, carbohydrates, and minerals. The degree to which CT may affect ruminant nutrition depends upon the concentration, structural composition, and biological activity of the CT. The objective of our experiment was to determine the effect of replacing alfalfa in a corn-alfalfa-based substrate with a legume containing CT on in vitro CH4 production and the dynamics of fermentation using an in vitro gas production technique. All fermented substrates contained 50% ground corn as the energy concentrate portion, whereas the forage portion (50%) of each diet was comprised of alfalfa (control) or some combination of alfalfa and sericea lespedeza (SL) or panicled-tick clover (PTC). Our treatments consisted of PTC or SL 15, 30, and 45, which corresponded with 15, 30, or 45% replacement of the diet (alfalfa component) with either PTC or SL. Substrates containing 45% PTC or SL reduced in vitro CH4 production. Treatments did not affect total gas production as compared with that of the control. Replacement of alfalfa with SL or PTC increased fermentable organic matter (FOM). The PTC treatment increased FOM by as much as 1.8% at the 45% replacement level, whereas FOM of SL 45 was increased by less than 1%. The replacement of alfalfa with PTC increased substrate nutritive value greater than replacement with SL. There were no correlations between any physicochemical constituent of the substrates and CH4 production. A combination of factors associated with the inclusion of PTC and SL contributed to the in vitro CH4 production, and CT in these forages was likely a major contributing factor. Further confirmation of these results on in situ or in vivo animal systems is required. If

  17. Effects of replacing extracted soybean meal with rapeseed cake in corn grass silage-based diet for dairy cows.

    Science.gov (United States)

    Rutkowska, Jarosława; Białek, Małgorzata; Bagnicka, Emilia; Jarczak, Justyna; Tambor, Krzysztof; Strzałkowska, Nina; Jóźwik, Artur; Krzyżewski, Józef; Adamska, Agata; Rutkowska, Ewa

    2015-05-01

    The aim of the study was to assess the effects of partial replacement of soybean meal with a protein-equivalent amount of rapeseed cake in the diet on milking parameters and fatty acid (FA) composition of milk in dairy cows. Two groups of Holstein-Friesian cows, 8 each, consisting of randomised blocks were studied: a control group (C) was given a traditional high-protein supplement (extracted soybean meal) and the experimental group (E), had part of extracted soybean meal replaced with rapeseed cake. Dry matter intake and milk yield in both groups were not affected by the diet but milk fat percentage and yield were decreased in both groups. Rapeseed cake had no effect on milk acidity or on protein (including casein) and lactose contents. A lower concentration of urea in milk in E group indicated a proper ratio of protein to energy in the fodder. Health condition of mammary gland and indicators of metabolic profile were not affected by rapeseed cake supplementation. In E group, the share of atherogenic saturated fatty acids (FA) was reduced after 11 weeks: palmitic, by 26% and myristic, by 22%; moreover, as compared with control cows, the content of monounsaturated FA in milk increased by 44% after 3 weeks and by 68% after 11 weeks, t-18:1 and c-9 t-11 isomer of CLA increased about 2.5-fold after 11 weeks. In E group, the atherogenic index (AI) was significantly (P odd- and branched- chain FA in milk were not significantly affected thus reflecting proper rumen function. Partial replacement of soybean meal with rapeseed cake in the diet of cows may improve both milking indices and FA profile of milk. PMID:25661420

  18. Molecular similarity-based predictions of the Tox21 screening outcome

    Directory of Open Access Journals (Sweden)

    Malgorzata Natalia Drwal

    2015-07-01

    Full Text Available To assess the toxicity of new chemicals and drugs, regulatory agencies require in vivo testing for many toxic endpoints, resulting in millions of animal experiments conducted each year. However, following the Replace, Reduce, Refine (3R principle, the development and optimization of alternative methods, in particular in silico methods, has been put into focus in the recent years. It is generally acknowledged that the more complex a toxic endpoint, the more difficult it is to model. Therefore, computational toxicology is shifting from modelling general and complex endpoints to the investigation and modelling of pathways of toxicity and the underlying molecular effects.The U.S. Toxicology in the 21st Century (Tox21 initiative has screened a large library of compounds, including approximately 10K environmental chemicals and drugs, for different mechanisms responsible for eliciting toxic effects, and made the results publicly available. Through the Tox21 Data Challenge, the consortium has established a platform for computational toxicologists to develop and validate their predictive models.Here, we present a fast and successful method for the prediction of different outcomes of the nuclear receptor and stress response pathway screening from the Tox21 Data Challenge 2014. The method is based on the combination of molecular similarity calculations and a naïve Bayes machine learning algorithm and has been implemented as a KNIME pipeline. Molecules are represented as binary vectors consisting of a concatenation of common two-dimensional molecular fingerprint types with topological compound properties. The prediction method has been optimized individually for each modelled target and evaluated in a cross-validation as well as with the independent Tox21 validation set. Our results show that the method can achieve good prediction accuracies and rank among the top algorithms submitted to the prediction challenge, indicating its broad applicability in

  19. Single-molecular diodes based on opioid derivatives.

    Science.gov (United States)

    Siqueira, M R S; Corrêa, S M; Gester, R M; Del Nero, J; Neto, A M J C

    2015-12-01

    We propose an efficient single-molecule rectifier based on a derivative of opioid. Electron transport properties are investigated within the non-equilibrium Green's function formalism combined with density functional theory. The analysis of the current-voltage characteristics indicates obvious diode-like behavior. While heroin presents rectification coefficient R>1, indicating preferential electronic current from electron-donating to electron-withdrawing, 3 and 6-acetylmorphine and morphine exhibit contrary behavior, Rdiodes. In particular, the rectification rations for heroin diodes show microampere electron current with a maximum of rectification (R=9.1) at very low bias voltage of ∼0.6 V and (R=14.3)∼1.8 V with resistance varying between 0.4 and 1.5 M Ω. Once most of the current single-molecule diodes usually rectifies in nanoampere, are not stable over 1.0 V and present electrical resistance around 10 M. Molecular devices based on opioid derivatives are promising in molecular electronics.

  20. Single-molecular diodes based on opioid derivatives.

    Science.gov (United States)

    Siqueira, M R S; Corrêa, S M; Gester, R M; Del Nero, J; Neto, A M J C

    2015-12-01

    We propose an efficient single-molecule rectifier based on a derivative of opioid. Electron transport properties are investigated within the non-equilibrium Green's function formalism combined with density functional theory. The analysis of the current-voltage characteristics indicates obvious diode-like behavior. While heroin presents rectification coefficient R>1, indicating preferential electronic current from electron-donating to electron-withdrawing, 3 and 6-acetylmorphine and morphine exhibit contrary behavior, Rresonant-tunneling diodes. In particular, the rectification rations for heroin diodes show microampere electron current with a maximum of rectification (R=9.1) at very low bias voltage of ∼0.6 V and (R=14.3)∼1.8 V with resistance varying between 0.4 and 1.5 M Ω. Once most of the current single-molecule diodes usually rectifies in nanoampere, are not stable over 1.0 V and present electrical resistance around 10 M. Molecular devices based on opioid derivatives are promising in molecular electronics. PMID:26613894

  1. Implementation of CCNUGrid-based Computational Environment for Molecular Modeling

    Science.gov (United States)

    Liu, Kai; Luo, Changhua; Ren, Yanliang; Wan, Jian; Xu, Xin

    2007-12-01

    Grid computing technology has being regarded as one of the most promising solutions for the tremendous requirement of computing resources in the field of molecular modeling up to date. Contrast to building a more and more powerful super-computer with novel hardware in a local network, grid technology enable us, in principle, to integrate various previous and present computing resources located in different location into a computing platform as a whole. As a case demonstration, we reported herein that a campus grid entitled CCNUGrid was implemented with grid middleware, consisting of four local computing networks distributed in College of Chemistry, College of Physics, Center for Network, and Center for Education Information Technology and Engineering, respectively, at Central China Normal University. Visualization functions of monitoring computer machines in each local network, monitoring job processing flow, and monitoring computational results were realized in this campus grid-based computational environment, in addition to the conventional components of grid architecture: universal portal, task management, computing node and security. In the last section of this paper, a molecular docking-based virtual screening study was performed at the CCNUGrid, as one example of CCNUGrid applications.

  2. Celotex (Registered) Replacement Study

    Energy Technology Data Exchange (ETDEWEB)

    Couture, S; Hafner, R

    2002-10-01

    less advantageous replacement material due to the potential need for additional poisons to avoid criticality concerns for unlimited arrays, potential variability in its performance due to expected variations in natural materials, potential availability concerns for long term use, and increased container weight and cost. For these reasons, an all-foam replacement design was selected for direct comparison to Celotex using the AL-R8 SI test requirements. The materials were compared in drop tests, thermal equilibrium tests, fire tests, and vibration tests. In addition, analyses of the materials were compared for chemical compatibility and structural, thermal, shielding, and criticality performance. The study found the General Plastics FR-3700 Last-A-Foam{reg_sign} family of polyurethane foams to be a good alternative to Celotex and a superior choice for applications where there are material compatibility concerns and fire resistance, thermal and structural performance requirements. The design shown in Figure 5.1.a is an example where a combination of GP FR-3700 series Last-A-Foam materials were used to design a package meeting such requirements. Test and analysis have shown that this design met or exceeded the performance requirements of the AL-R8 SI using Celotex. Based on the tests and analysis conducted to date, the FR-3700 family of foams should be a good candidate to replace Celotex in AL-R8 SI containers. The current estimated cost of the material ({approx}$300/container) could be further reduced by working with the vendor to set up the manufacturing and molding process.

  3. AVE5026, a new hemisynthetic ultra-low-molecular-weight heparin for the prevention of venous thromboembolism in patients after total knee replacement surgery

    DEFF Research Database (Denmark)

    Lassen, Michael Rud; Dahl, O E; Mismetti, P;

    2009-01-01

    -daily doses of AVE5026 (5, 10, 20, 40, or 60 mg) or enoxaparin 40 mg in the calibrator arm. The primary efficacy end point was VTE until post-operative day 11, defined as deep vein thrombosis (DVT) detected by bilateral venography, symptomatic DVT, non-fatal pulmonary embolism (PE) and VTE-related death......BACKGROUND: AVE5026 is a new hemisynthetic ultra-low-molecular-weight heparin, with a novel anti-thrombotic profile resulting from high anti-factor (F)Xa activity and residual anti-FIIa activity. AVE5026 is in clinical development for venous thromboembolism (VTE) prevention, a frequent complication...

  4. A Buffered Alcohol-Based Fixative for Histomorphologic and Molecular Applications.

    Science.gov (United States)

    Perry, Candice; Chung, Joon-Yong; Ylaya, Kris; Choi, Chel Hun; Simpson, Amari; Matsumoto, Kaipo T; Smith, William A; Hewitt, Stephen M

    2016-07-01

    Formalin-fixed paraffin-embedded (FFPE) tissue is the predominant preparation for diagnostic histopathological evaluation and increasingly the biospecimen on which molecular diagnostics are performed. However, formalin is carcinogenic and results in cross-linking of proteins and nicking and alterations of nucleic acids. Alternative fixatives, including 70% ethanol, improved biomolecular integrity; however, they have yet to replace neutral-buffered formalin (NBF). Herein, we describe the phosphate-buffered ethanol 70% (BE70) fixative. The histomorphology of BE70-fixed tissue is very similar to that of NBF; however, it is a non-cross-linking fixative and lacks the carcinogenic profile of formaldehyde-based fixatives. RNA isolated from tissue fixed in BE70 was of substantially higher quality and quantity than that was recovered from formalin-fixed tissue. Furthermore, the BE70 fixative showed excellent RNA and DNA integrity compared with that of NBF fixative based on real-time polymerase chain reaction analysis results. Immunohistochemical staining was similar for the antigen tested. In conclusion, BE70 is a non-cross-linking fixative that is superior to NBF and 70% ethanol with reference to biomolecule recovery and quality from paraffin-embedded tissue. Additional studies to compare the histomorphologic and immunohistochemical performance and utility in a clinical setting are required. PMID:27221702

  5. Interplay between surface properties of standard, vitamin E blended and oxidised ultra high molecular weight polyethylene used in total joint replacement and adhesion of Staphylococcus aureus and Escherichia coli.

    Science.gov (United States)

    Banche, G; Allizond, V; Bracco, P; Bistolfi, A; Boffano, M; Cimino, A; Brach del Prever, E M; Cuffini, A M

    2014-04-01

    We have assessed the different adhesive properties of some of the most common bacteria associated with periprosthetic joint infection on various types of ultra high molecular Weight Polyethylene (UHMWPE). Quantitative in vitro analysis of the adhesion of biofilm producing strains of Staphylococcus aureus and Escherichia coli to physically and chemically characterised standard UHMWPE (PE), vitamin E blended UHMWPE (VE-PE) and oxidised UHMWPE (OX-PE) was performed using a sonication protocol. A significant decreased bacterial adhesion was registered for both strains on VE-PE, in comparison with that observed on PE, within 48 hours of observation (S. aureus p = 0.024 and E. coli p = 0.008). Since Vitamin E reduces bacterial adhesive ability, VE-stabilised UHMWPE could be valuable in joint replacement by presenting excellent mechanical properties, while reducing bacterial adhesiveness.

  6. A molecularly based theory for electron transfer reorganization energy

    International Nuclear Information System (INIS)

    Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule’s permanent dipole moment and polarizability, thus avoiding approximations that are inherent in treating the solvent as a linear dielectric medium. A simple, analytical expression for the free energy is obtained in terms of the equilibrium and nonequilibrium electrostatic potential profiles and electric susceptibilities, which are obtained by solving a set of self-consistent equations. With no adjustable parameters, the DSCFT predicts activation energies and reorganization energies in good agreement with previous experiments and calculations for the electron transfer between metallic ions. Because the DSCFT is able to describe the properties of the solvent in the immediate vicinity of the charges, it is unnecessary to distinguish between the inner-sphere and outer-sphere solvent molecules in the calculation of the reorganization energy as in previous work. Furthermore, examining the nonequilibrium free energy surfaces of electron transfer, we find that the nonequilibrium free energy is well approximated by a double parabola for self-exchange reactions, but the curvature of the nonequilibrium free energy surface depends on the charges of the electron-transferring species, contrary to the prediction by the linear dielectric theory

  7. A molecularly based theory for electron transfer reorganization energy

    Energy Technology Data Exchange (ETDEWEB)

    Zhuang, Bilin; Wang, Zhen-Gang, E-mail: zgw@cheme.caltech.edu [Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125 (United States)

    2015-12-14

    Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule’s permanent dipole moment and polarizability, thus avoiding approximations that are inherent in treating the solvent as a linear dielectric medium. A simple, analytical expression for the free energy is obtained in terms of the equilibrium and nonequilibrium electrostatic potential profiles and electric susceptibilities, which are obtained by solving a set of self-consistent equations. With no adjustable parameters, the DSCFT predicts activation energies and reorganization energies in good agreement with previous experiments and calculations for the electron transfer between metallic ions. Because the DSCFT is able to describe the properties of the solvent in the immediate vicinity of the charges, it is unnecessary to distinguish between the inner-sphere and outer-sphere solvent molecules in the calculation of the reorganization energy as in previous work. Furthermore, examining the nonequilibrium free energy surfaces of electron transfer, we find that the nonequilibrium free energy is well approximated by a double parabola for self-exchange reactions, but the curvature of the nonequilibrium free energy surface depends on the charges of the electron-transferring species, contrary to the prediction by the linear dielectric theory.

  8. Preparation and Characterization of a Polymer-Based "Molecular Accordion".

    Science.gov (United States)

    Karoyo, Abdalla H; Wilson, Lee D

    2016-03-29

    A urethane-based polymer material, denoted HDI-1, was obtained from the addition reaction of β-cyclodextrin (β-CD) with 1,6-hexamethylene diisocyanate (HDI) at the 1:1 mole ratio. In aqueous solution and ambient temperature conditions, HDI-1 adopts a compact (coiled) morphology where the cross-linker units become coiled and are partially self-included in the annular hydroxyl (interstitial) region of β-CD. As the temperature is raised or as p-nitrophenol (PNP) was included within the β-CD cavity and the noninclusion sites of the polymer, an extended (uncoiled) morphology was adopted. The equilibrium distribution between the extended and the compact forms of HDI-1 is thermally and chemically switchable, in accordance with the hydration properties and host-guest chemistry of this responsive polymer system. The molecular structure of this water-soluble urethane polymer and its host-guest complexes with PNP were investigated using spectroscopic (Raman, (1)H NMR, induced circular dichroism), dynamic light scattering (DLS), and calorimetric (DSC) methods in aqueous solution at ambient pH, and compared with native β-CD. This study reports on the unique supramolecular properties of a polymer that resembles a thermally and chemically responsive "molecular accordion". PMID:26931298

  9. Histidine-40 of ribonuclease T1 acts as base catalyst when the true catalytic base, glutamic acid-58, is replaced by alanine.

    Science.gov (United States)

    Steyaert, J; Hallenga, K; Wyns, L; Stanssens, P

    1990-09-25

    Mechanisms for the ribonuclease T1 (RNase T1; EC 3.1.27.3) catalyzed transesterification reaction generally include the proposal that Glu58 and His92 provide general base and general acid assistance, respectively [Heinemann, U., & Saenger, W. (1982) Nature (London) 299, 27-31]. This view was recently challenged by the observation that mutants substituted at position 58 retain high residual activity; a revised mechanism was proposed in which His40, and not Glu58, is engaged in catalysis as general base [Nishikawa, S., Morioka, H., Kim, H., Fuchimura, K., Tanaka, T., Uesugi, S., Hakoshima, T., Tomita, K., Ohtsuka, E., & Ikehara, M. (1987) Biochemistry 26, 8620-8624]. To clarify the functional roles of His40, Glu58, and His92, we analyzed the consequences of several amino acid substitutions (His40Ala, His40Lys, His40Asp, Glu58Ala, Glu58Gln, and His92Gln) on the kinetics of GpC transesterification. The dominant effect of all mutations is on Kcat, implicating His40, Glu58, and His92 in catalysis rather than in substrate binding. Plots of log (Kcat/Km) vs pH for wild-type, His40Lys, and Glu58Ala RNase T1, together with the NMR-determined pKa values of the histidines of these enzymes, strongly support the view that Glu58-His92 acts as the base-acid couple. The curves also show that His40 is required in its protonated form for optimal activity of wild-type enzyme. We propose that the charged His40 participates in electrostatic stabilization of the transition state; the magnitude of the catalytic defect (a factor of 2000) from the His40 to Ala replacement suggests that electrostatic catalysis contributes considerably to the overall rate acceleration. For Glu58Ala RNase T1, the pH dependence of the catalytic parameters suggests an altered mechanism in which His40 and His92 act as base and acid catalyst, respectively. The ability of His40 to adopt the function of general base must account for the significant activity remaining in Glu58-mutated enzymes.

  10. Bases moleculares de alfa-talasemia en la Argentina

    Directory of Open Access Journals (Sweden)

    Karen G Scheps

    2015-04-01

    Full Text Available La α-talasemia, es uno de los desórdenes hereditarios más frecuentes mundialmente. Al presente, el diagnóstico molecular es la única herramienta que permite el diagnóstico certero. El propósito de este trabajo fue caracterizar las bases moleculares de estos síndromes en nuestro medio, y establecer relaciones genotipo-fenotipo. Mediante la complementación de distintas técnicas de biología molecular e hibridación fluorescente in situ (FISH, se logró poner en evidencia la presencia de mutaciones α-talasémicas en 145 de 184 (78.8% pacientes estudiados con perfil hematológico compatible con α-talasemia. Dentro de este grupo, las deleciones correspondieron al defecto genético más frecuente, prevaleciendo la mutación -α3.7 en genotipos heterocigotas y homocigotas. Asimismo, en pacientes con fenotipo α0 las deleciones prevalentes fueron -MED y -CAL/CAMP. Este estudio permitió también describir una deleción de la región sub-telomérica en un paciente con α-talasemia y retraso mental. En el 7.6% de los pacientes caracterizados clínicamente como posibles α-talasémicos (microcitosis con valores de Hb A2 inferiores al 3.5%, se hallaron mutaciones β-talasémicas en estado heterocigota. Se lograron establecer perfiles hematológicos asociados a los genotipos α+ y α0 para pacientes adultos y niños. Esperamos que este trabajo pueda servir como guía para reconocer posibles portadores α-talasémicos. También permite destacar el trabajo en conjunto de médicos hematólogos, el laboratorio (bioquímico y de biología molecular y de los médicos genetistas, con el fin de proporcionar adecuado consejo genético.

  11. Customers’ Cell Phone Replacement Study:Based on Cox Regression Model%基于Cox回归模型的用户终端换机研究

    Institute of Scientific and Technical Information of China (English)

    刘畅

    2016-01-01

    This paper utilizes Cox regression model to study the behavior of customers’ cell phone replacement and factors that contribute to it using big data from telecom operator. The study finds that many factors significantly affect the behavior of the cell phone replacement including gender, age and brand etc. Based on the Cox model, the author further analyses the preference of customers who have changed phones and provide marketing strategies to those with high risk of replacement, which can enhance the profitability of the company.%本文基于电信用户的移动终端大数据,应用Cox回归模型研究其终端换机行为和影响因素。研究发现,性别、年龄、终端品牌等因素都对用户的换机行为产生了显著影响。在此基础上,本文针对有换机行为的用户进行偏好分析,并据此对高风险换机用户提出相应的营销策略,为企业经营决策提供数据依据。

  12. Current Progress of Aptamer-Based Molecular Imaging

    OpenAIRE

    Wang, Andrew Z.; Farokhzad, Omid C.

    2014-01-01

    Aptamers, single-stranded oligonucleotides, are an important class of molecular targeting ligand. Since their discovery, aptamers have been rapidly translated into clinical practice. They have been approved as therapeutics and molecular diagnostics. Aptamers also possess several properties that make them uniquely suited to molecular imaging. This review aims to provide an overview of aptamers’ advantages as targeting ligands and their application in molecular imaging.

  13. Genomic and epigenetic insights into the molecular bases of heterosis.

    Science.gov (United States)

    Chen, Z Jeffrey

    2013-07-01

    Heterosis, also known as hybrid vigour, is widespread in plants and animals, but the molecular bases for this phenomenon remain elusive. Recent studies in hybrids and allopolyploids using transcriptomic, proteomic, metabolomic, epigenomic and systems biology approaches have provided new insights. Emerging genomic and epigenetic perspectives suggest that heterosis arises from allelic interactions between parental genomes, leading to altered programming of genes that promote the growth, stress tolerance and fitness of hybrids. For example, epigenetic modifications of key regulatory genes in hybrids and allopolyploids can alter complex regulatory networks of physiology and metabolism, thus modulating biomass and leading to heterosis. The conceptual advances could help to improve plant and animal productivity through the manipulation of heterosis.

  14. Molecular bases of circadian rhythmicity in renal physiology and pathology.

    Science.gov (United States)

    Bonny, Olivier; Vinciguerra, Manlio; Gumz, Michelle L; Mazzoccoli, Gianluigi

    2013-10-01

    The physiological processes that maintain body homeostasis oscillate during the day. Diurnal changes characterize kidney functions, comprising regulation of hydro-electrolytic and acid-base balance, reabsorption of small solutes and hormone production. Renal physiology is characterized by 24-h periodicity and contributes to circadian variability of blood pressure levels, related as well to nychthemeral changes of sodium sensitivity, physical activity, vascular tone, autonomic function and neurotransmitter release from sympathetic innervations. The circadian rhythmicity of body physiology is driven by central and peripheral biological clockworks and entrained by the geophysical light/dark cycle. Chronodisruption, defined as the mismatch between environmental-social cues and physiological-behavioral patterns, causes internal desynchronization of periodic functions, leading to pathophysiological mechanisms underlying degenerative, immune related, metabolic and neoplastic diseases. In this review we will address the genetic, molecular and anatomical elements that hardwire circadian rhythmicity in renal physiology and subtend disarray of time-dependent changes in renal pathology. PMID:23901050

  15. DNA Aptamer Based Nanodrugs: Molecular Engineering for Efficiency.

    Science.gov (United States)

    Cansiz, Sena; Zhang, Liqin; Wu, Cuichen; Wu, Yuan; Teng, I-Ting; Hou, Weijia; Wang, Yanyue; Wan, Shuo; Cai, Ren; Jin, Chen; Liu, Qiaoling; Tan, Weihong

    2015-10-01

    In the past two decades, the study of cancer therapy has gradually advanced to the "nano" era. Numerous novel nanomaterials armed with unique physical properties have been introduced into biomedical research. At the same time, functional nucleic acid molecules, especially aptamers, have aroused broad attention from the biomedical community. Benefiting from the advancement of molecular engineering strategies, it is now feasible to combine the cancer-specific recognition capability of aptamers with various other special functions of nanomaterials to develop cancer-specific drugs at the nanoscale. Nanodrugs are now offering an unprecedented opportunity to achieve the goal of efficient targeted delivery as well as controlled release. This review highlights some achievements made in multiple aptamer-based nanodrug systems that have emerged in recent years, including studies in the infant stage of "proof-of-concept". PMID:26177853

  16. Molecular Beacon-Based MicroRNA Imaging During Neurogenesis.

    Science.gov (United States)

    Lee, Jonghwan; Kim, Soonhag

    2016-01-01

    The fluorescence monitoring system for examining endogenous microRNA (miRNA) activity in cellular level provides crucial information on not only understanding a critical role of miRNA involving a variety of biological processes, but also evaluating miRNA expression patterns in a noninvasive manner. In this protocol, we report the details of a new procedure for a molecular beacon-based miRNA monitoring system, which includes the illustration scheme for miRNA detection strategy, exogenous miRNA detection, and measurement of endogenous miRNA expression level during neurogenesis. The fluorescence signal of miR-124a beacon quenched by BHQ2 was gradually recovered as increasing concentration of the miR-124a in tube. The functional work of miR-124a beacon was examined in intracellular environment, allowing for the internalization of the miR-124a beacon by lipofectamine, which resulted in activated fluorescent signals of the miR-124a beacon in the HeLa cells after the addition of synthetic miR-124a. The endogenous miR-124a expression level was detected by miR-124a beacon system during neurogenesis, showing brighter fluorescence intensity in cytoplasmic area of P19 cells after induction of neuronal differentiation by retinoic acid. The molecular beacon based-miRNA detection technique could be applicable to the simultaneous visualization of a variety of miRNA expression patterns using different fluorescence dyes. For the study of examining endogenous miRNA expression level using miRNA-beacon system, if cellular differentiation step is already prepared, transfection step of miR-124a beacon into P19 cells, and acquisition of activated fluorescence signal measured by confocal microscope can be conducted approximately within 6 h. PMID:26530921

  17. Molecular Beacon-Based MicroRNA Imaging During Neurogenesis.

    Science.gov (United States)

    Lee, Jonghwan; Kim, Soonhag

    2016-01-01

    The fluorescence monitoring system for examining endogenous microRNA (miRNA) activity in cellular level provides crucial information on not only understanding a critical role of miRNA involving a variety of biological processes, but also evaluating miRNA expression patterns in a noninvasive manner. In this protocol, we report the details of a new procedure for a molecular beacon-based miRNA monitoring system, which includes the illustration scheme for miRNA detection strategy, exogenous miRNA detection, and measurement of endogenous miRNA expression level during neurogenesis. The fluorescence signal of miR-124a beacon quenched by BHQ2 was gradually recovered as increasing concentration of the miR-124a in tube. The functional work of miR-124a beacon was examined in intracellular environment, allowing for the internalization of the miR-124a beacon by lipofectamine, which resulted in activated fluorescent signals of the miR-124a beacon in the HeLa cells after the addition of synthetic miR-124a. The endogenous miR-124a expression level was detected by miR-124a beacon system during neurogenesis, showing brighter fluorescence intensity in cytoplasmic area of P19 cells after induction of neuronal differentiation by retinoic acid. The molecular beacon based-miRNA detection technique could be applicable to the simultaneous visualization of a variety of miRNA expression patterns using different fluorescence dyes. For the study of examining endogenous miRNA expression level using miRNA-beacon system, if cellular differentiation step is already prepared, transfection step of miR-124a beacon into P19 cells, and acquisition of activated fluorescence signal measured by confocal microscope can be conducted approximately within 6 h.

  18. Partial knee replacement - slideshow

    Science.gov (United States)

    ... page: //medlineplus.gov/ency/presentations/100225.htm Partial knee replacement - series To use the sharing features on ... A.M. Editorial team. Related MedlinePlus Health Topics Knee Replacement A.D.A.M., Inc. is accredited ...

  19. Shoulder Joint Replacement

    Science.gov (United States)

    ... en because of implant loosening, wear, infection, and dislocation. When this occurs, a second joint replacement surgery — called a revision surgery — may be necessary. Is Shoulder Joint Replacement for You? The decision to have ...

  20. Dissecting plasmodesmata molecular composition by mass spectrometry-based proteomics.

    Directory of Open Access Journals (Sweden)

    Emmanuelle Maria Françoise Bayer

    2013-01-01

    Full Text Available In plants, the intercellular communication through the membranous channels called plasmodesmata (PD; singular plasmodesma plays pivotal roles in the orchestration of development, defence responses and viral propagation. PD are dynamic structures embedded in the plant cell wall that are defined by specialised domains of the endoplasmic reticulum and the plasma membrane. PD structure and unique functions are guaranteed by their particular molecular composition. Yet, up to recent years and despite numerous approaches such as mutant screens, immunolocalisation or screening of random cDNAs, only few PD proteins had been conclusively identified and characterised. A clear breakthrough in the search of PD constituents came from mass-spectrometry-based proteomic approaches coupled with subcellular fractionation strategies. Due to their position, firmly anchored in the extracellular matrix, PD are notoriously difficult to isolate for biochemical analysis. Proteomic-based approaches have therefore first relied on the use of cell wall fractions containing embedded PD then on free PD fractions whereby PD membranes were released from the walls by enzymatic degradation. To discriminate between likely contaminants and PD protein candidates, bioinformatics tools have often been used in combination with proteomic approaches. GFP fusion proteins of selected candidates have confirmed the PD association of several protein families. Here we review the accomplishments and limitations of the proteomic based strategies to unravel the functional and structural complexity of PD. We also discuss the role of the identified PD associated proteins.

  1. 基于 MWM 的闪存数据库缓冲区置换算法%Buffer replacement algorithm for flash database systems based on MWM

    Institute of Scientific and Technical Information of China (English)

    崔金华; 伍卫国; 王寅峰

    2015-01-01

    针对现有闪存数据库缓冲区置换算法无法充分发挥闪存存储器性能的现状,提出了一种基于最小权重矩阵(MWM )的高效缓冲区置换算法。该算法基于缓冲区代价置换算法思想,使用MWM 来组织管理缓冲区的数据块,将数据访问频度映射为权重参数,用来参与缓冲区中数据块的置换。在闪存感知平台 Flash‐DB‐Sim上针对几种典型测试类型数据集进行对比实验,结果表明:本文算法充分利用数据访问特征,特别适用于数据库中数据使用频率高的应用场景。%A buffer replacement algorithm based on minimum weighted matrix (MWM) was proposed to facilitate the buffer replacement policies to enable flash‐based database take advantages of flash ma‐terials .The cost‐based least recently used (CBLRU ) approach was drilled down and a more flash‐aware policy was offered ,in which MWM managed both the data pages and the data access frequencies to evaluate the weight values .Furthermore the performance improvement was estimated by the stand‐ard simulation platform called Flash‐DBSim .Experiments on trace data and comparisons with the clas‐sical flash buffer replacement algorithms demonstrate that this algorithm is more powerful and more flexible ,in particular with respect to the scenario of ultra‐high data access frequency in main memory database domain .

  2. LUT Replacement Based FPGA Watermark Protecting Technique%利用LUT替换的FPGA保护数字水印技术

    Institute of Scientific and Technical Information of China (English)

    聂廷远; 刘海涛; 周立俭; 李言胜

    2013-01-01

    A new watermarking technique based on LUT replacement is proposed. Firstly, the watermarks are embedded into the memory logic array block(MLAB). Then, use a MLAB-based RAM to replace the corresponding LUT of original IP core. Because of the property of MLAB, the signatures embedded in MLAB can be preserved from the optimization process of EDA tools. The experimental results show that the method is more effective. The overheads and timing penalty of watermarking are very low, compare to other LUT-based watermarking technique.%提出一种新的基于查找表替换的IP核数字水印技术,利用基于存储式逻辑阵列块(Memory Logic Array Block,MLAB)的RAM结构替换原设计文件中的查找表,在其中添加水印数据.使用此方法使嵌入的水印可以避免被优化工具删除,提高了数字水印的安全性.实验表明,此方法嵌入数字水印的效率高,资源开销较低,优于其它基于查找表的数字水印方法.

  3. BASES MOLECULARES DA ABSORÇÃO DO FERRO

    Directory of Open Access Journals (Sweden)

    A. A. MACHADO

    2009-03-01

    Full Text Available

    O ferro é um elemento essencial a todos os organismos vivos e alterações em sua homeostase resultam em quadro de deficiência ou acúmulo, ambos com alta prevalência e relevância clínica. A última década foi marcada pela geração de conhecimentos importantes, que estão contribuindo para a elucidação dos mecanismos moleculares da homeostase do ferro. Foram identificadas proteínas, envolvidas na absorção intestinal do ferro não-heme, e progressos significativos foram feitos no entendimento da regulação da absorção intestinal do ferro, sendo identificadas várias moléculas candidatas. As bases moleculares da homeostase do ferro ainda não foram totalmente elucidadas, porém as informações já existentes sugerem que, em condições fisiológicas, a absorção, o transporte e o armazenamento sejam feitos por moléculas altamente especializadas e, em especial, a absorção, com mecanismos saturáveis em baixa concentração. No entanto, a absorção pode ocorrer por vias menos sujeitas ao controle, dependendo da sobrecarga e da natureza química do composto utilizado. Estas informações advogam a favor de uma revisão nas estratégias de combate à anemia ferropriva. PALAVRAS-CHAVE: Absorção do ferro; DMT-1; hepahestina; ceruloplasmina; ferroportina; hepcidina.

  4. Pathological Bases for a Robust Application of Cancer Molecular Classification

    Directory of Open Access Journals (Sweden)

    Salvador J. Diaz-Cano

    2015-04-01

    Full Text Available Any robust classification system depends on its purpose and must refer to accepted standards, its strength relying on predictive values and a careful consideration of known factors that can affect its reliability. In this context, a molecular classification of human cancer must refer to the current gold standard (histological classification and try to improve it with key prognosticators for metastatic potential, staging and grading. Although organ-specific examples have been published based on proteomics, transcriptomics and genomics evaluations, the most popular approach uses gene expression analysis as a direct correlate of cellular differentiation, which represents the key feature of the histological classification. RNA is a labile molecule that varies significantly according with the preservation protocol, its transcription reflect the adaptation of the tumor cells to the microenvironment, it can be passed through mechanisms of intercellular transference of genetic information (exosomes, and it is exposed to epigenetic modifications. More robust classifications should be based on stable molecules, at the genetic level represented by DNA to improve reliability, and its analysis must deal with the concept of intratumoral heterogeneity, which is at the origin of tumor progression and is the byproduct of the selection process during the clonal expansion and progression of neoplasms. The simultaneous analysis of multiple DNA targets and next generation sequencing offer the best practical approach for an analytical genomic classification of tumors.

  5. Magnetic and electronic properties of porphyrin-based molecular nanowires

    Directory of Open Access Journals (Sweden)

    Jia-Jia Zheng

    2016-01-01

    Full Text Available Using spin-polarized density functional theory calculations, we performed theoretical investigations on the electronic and magnetic properties of transition metal embedded porphyrin-based nanowires (TM-PNWs, TM = Cr, Mn, Co, Ni, Cu, and Zn. Our results indicate that Ni-PNW and Zn-PNW are nonmagnetic while the rest species are magnetic, and the magnetic moments in TM-PNWs and their corresponding isolated monomer structures are found to be the same. In addition, the spin coupling in the magnetic nanowires can be ignored leading to their degenerate AFM and FM states. These results can be ascribed to the weak intermetallic interactions because of the relatively large distances between neighbor TM atoms. Among all TM-PNW structures considered here, only Mn-PNW shows a half-metallic property while the others are predicted to be semiconducting. The present work paves a new way of obtaining ferromagnetic porphyrin-based nanowires with TM atoms distributed separately and orderly, which are expected to be good candidates for catalysts, energy storage and molecular spintronics.

  6. Magnetic and electronic properties of porphyrin-based molecular nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Jia-Jia; Li, Qiao-Zhi; Dang, Jing-Shuang; Zhao, Xiang, E-mail: xzhao@mail.xjtu.edu.cn [Institute for Chemical Physics & Department of Chemistry, MOE Key Laboratory for Non-equilibrium Condensed Matter and Quantum Engineering, School of Science, Xi’an Jiaotong University, Xi’an 710049 (China); Wang, Wei-Wei [Research Center for Computational Science, Institute for Molecular Science, Okazaki, Aichi 444-8585 (Japan)

    2016-01-15

    Using spin-polarized density functional theory calculations, we performed theoretical investigations on the electronic and magnetic properties of transition metal embedded porphyrin-based nanowires (TM-PNWs, TM = Cr, Mn, Co, Ni, Cu, and Zn). Our results indicate that Ni-PNW and Zn-PNW are nonmagnetic while the rest species are magnetic, and the magnetic moments in TM-PNWs and their corresponding isolated monomer structures are found to be the same. In addition, the spin coupling in the magnetic nanowires can be ignored leading to their degenerate AFM and FM states. These results can be ascribed to the weak intermetallic interactions because of the relatively large distances between neighbor TM atoms. Among all TM-PNW structures considered here, only Mn-PNW shows a half-metallic property while the others are predicted to be semiconducting. The present work paves a new way of obtaining ferromagnetic porphyrin-based nanowires with TM atoms distributed separately and orderly, which are expected to be good candidates for catalysts, energy storage and molecular spintronics.

  7. Synthesis, Characterization, and Cross-Linking Strategy of a Quercetin-Based Epoxidized Monomer as a Naturally-Derived Replacement for BPA in Epoxy Resins.

    Science.gov (United States)

    Kristufek, Samantha L; Yang, Guozhen; Link, Lauren A; Rohde, Brian J; Robertson, Megan L; Wooley, Karen L

    2016-08-23

    The natural polyphenolic compound quercetin was functionalized and cross-linked to afford a robust epoxy network. Quercetin was selectively methylated and functionalized with glycidyl ether moieties using a microwave-assisted reaction on a gram scale to afford the desired monomer (Q). This quercetin-derived monomer was treated with nadic methyl anhydride (NMA) to obtain a cross-linked network (Q-NMA). The thermal and mechanical properties of this naturally derived network were compared to those of a conventional diglycidyl ether bisphenol A-derived counterpart (DGEBA-NMA). Q-NMA had similar thermal properties [i.e., glass transition (Tg ) and decomposition (Td ) temperatures] and comparable mechanical properties (i.e., Young's Modulus, storage modulus) to that of DGEBA-NMA. However, it had a lower tensile strength and higher flexural modulus at elevated temperatures. The application of naturally derived, sustainable compounds for the replacement of commercially available petrochemical-based epoxies is of great interest to reduce the environmental impact of these materials. Q-NMA is an attractive candidate for the replacement of bisphenol A-based epoxies in various specialty engineering applications. PMID:27415143

  8. Predictive value of semi-quantitative MRI-based scoring systems for future knee replacement: data from the osteoarthritis initiative

    Energy Technology Data Exchange (ETDEWEB)

    Hafezi-Nejad, Nima; Eng, John; Demehri, Shadpour [Johns Hopkins University School of Medicine, Musculoskeletal Radiology, Russell H. Morgan Department of Radiology and Radiological Science, Baltimore, MD (United States); Zikria, Bashir [Johns Hopkins University, Department of Orthopedic Surgery, Baltimore, MD (United States); Carrino, John A. [Hospital for Special Surgery, Department of Radiology and Imaging, New York, NY (United States)

    2015-11-15

    To evaluate, in a confirmatory fashion, whether baseline and change from baseline to 24-month follow-up in cartilage damage, bone marrow lesions and meniscal damage are predictors of knee replacement (KR) in subjects with a high risk of osteoarthritis (OA), independent of the level of physical activity, symptom severity and radiographic abnormalities. Data from the Osteoarthritis Initiative's (OAI) baseline and 24-month follow-up knee MRIs of 115 patients (age range: 45-78 years; 48 % female; BMI: 20.9-48.7) were analyzed. Cartilage, bone marrow and menisci were semi-quantitatively scored according to the Whole-Organ Magnetic Resonance Imaging Score (WORMS) and Boston-Leeds Osteoarthritis Knee Score (BLOKS) systems in all compartments. Baseline and 24-month interval changes in structural tissue damage assessed by BLOKS and WORMS were used as predictors of KR independent of clinical and radiographic parameters using Cox hazard analysis. Adjustments were performed for age, gender, BMI and physical activity (Physical Activity Scale for the Elderly: PASE), Western Ontario and McMaster Questionnaire (WOMAC) total score and radiographic Kellgren-Lawrence (KL) score. BLOKS and WORMS baseline cartilage scores were predictors of KR independent of the PASE, WOMAC and KL score. One score increase in the average baseline BLOKS full-thickness cartilage defect score was associated with a [hazard ratio (95 % CI)] 13.55 (3.61-50.89) times greater risk of KR independent of the PASE, WOMAC and KL score. Net reclassification improvements (NRIs) of the additional evaluation of 24-month follow-up MRI scores and assessment of changes were not significant for prediction of KR (NRI range: - 7.23 - 24.8 %). The BLOKS cartilage score for full-thickness cartilage defects had the highest hazard for KR. Follow-up MRI changes in structural tissue damage, detected by BLOKS and WORMS cartilage, bone marrow or meniscus scores (up to 24 months) had no significant predictive value in addition

  9. TOTAL REPLACEMENT OF FISHMEAL WITH AN ORGANICALLY CERTIFIED YEAST–BASED PROTEIN IN PACIFIC WHITE SHRIMP (Litopenaeus Vannamei DIETS: LABORATORY AND FIELD TRIALS

    Directory of Open Access Journals (Sweden)

    Ewen McLean

    2006-04-01

    Full Text Available The feasibility of totally replacing the fishmeal component of marine shrimp (Litopenaeus vannamei diets was examined both in the laboratory setting and during a full–scale commercial trial. Animals were fed either a traditional fishmeal–based diet or one in which complete replacement of fishmeal, on a per protein basis, was manufactured using a yeast–based product, NuPro®. Laboratory studies determined that irrespective of diet fed, no difference in shrimp performance (weight gain, survival and SGR occurred. A field trial was thus activated to determine whether lab–scale studies were transferable to the commercial setting. Trials were conducted in earthen ponds from mid–June to early November 2005. Ponds were initially stocked with PL12–16 shrimp at a rate of 100,000 per hectare. At trial end, ponds receiving the NuPro®–based feed had equivalent growth to that of shrimp fed the traditional, fishmeal–based diet. Percent increase in weight from initial values and survival for the NuPro® ponds was 296, 269 and 275%, and 78, 76 and 85% respectively, whereas that for the fishmeal–based diet was 305% and 80% respectively. Noteworthy was that within pond size variation of L. vannamei was lower in NuPro® fed animals (±2.3 g when compared against animals receiving the traditional feed (±4.1 g. Overall observations from the field trial indicate the importance of the »bioreactor« pond with respect to the supply of energy to sustain shrimp growth potential.

  10. In vitro analysis of the cytotoxic and anti-inflammatory effects of antioxidant compounds used as additives in ultra high-molecular weight polyethylene in total joint replacement components.

    Science.gov (United States)

    Bladen, C L; Tzu-Yin, L; Fisher, J; Tipper, J L

    2013-04-01

    Ultra high-molecular weight polyethylene (UHMWPE) remains the most commonly used material in modern joint replacement prostheses. However, UHMWPE wear particles, formed as the bearing articulates, are one of the main factors leading to joint replacement failure via the induction of osteolysis and subsequent aseptic loosening. Previous studies have shown that the addition of antioxidants such as vitamin E to UHMWPE can improve wear resistance of the polymer and reduce oxidative fatigue. However, little is known regarding the biological consequences of such antioxidant chemicals. This study investigated the cytotoxic and anti-inflammatory effects of a variety of antioxidant compounds currently being tested experimentally for use in hip and knee prostheses, including nitroxides, hindered phenols, and lanthanides on U937 human histocyte cells and human peripheral blood mononuclear cells (PBMNCs) in vitro. After addition of the compounds, cell viability was determined by dose response cytotoxicity studies. Anti-inflammatory effects were determined by quantitation of TNF-α release in lipopolysaccharide (LPS)-stimulated cells. This study has shown that many of these compounds were cytotoxic to U937 cells and PBMNCs, at relatively low concentrations (micromolar), specifically the hindered phenol 3,5-di-tert-butyl-4-hydroxyhydrocinnamate (HPAO1), and the nitroxide 2,2,6,6-Tetramethylpiperidine 1-oxyl (TEMPO). Lanthanides were only cytotoxic at very high concentrations and were well tolerated by the cells at lower concentrations. Cytotoxic compounds also showed reduced anti-inflammatory effects, particularly in PBMNCs. Careful consideration should therefore be given to the use of any of these compounds as potential additives to UHMWPE.

  11. Optically switchable molecular device using microsphere based junctions

    Science.gov (United States)

    Faramarzi, V.; Raimondo, C.; Reinders, F.; Mayor, M.; Samorı, P.; Doudin, B.

    2011-12-01

    Metallic planar electrodes are bridged using microspheres coated with chemisorbed azobenzene self-assembled monolayers. The circuit exhibits light-induced switching, with reproducibility over 90%, as statistically determined and compared to junctions incorporating photo-insensitive alkanethiol layers. Microsphere interconnects provide direct access to molecular transport properties, with reliability and stability, making multifunctional molecular electronics devices possible.

  12. Molecular dynamics study of surfactant-like peptide based nanostructures.

    Science.gov (United States)

    Colherinhas, Guilherme; Fileti, Eudes

    2014-10-23

    Surfactant-like peptide (SLP) based nanostructures are investigated using all-atomistic molecular dynamics (MD) simulations. We report structure properties of nanostructures belonging to the ANK peptide group. In particular, the mathematical models for the two A3K membranes, A6K nanotube, and A9K nanorod were developed. Our MD simulation results are consistent with the experimental data, indicating that A3K membranes are stable in two different configurations: (1) SLPs are tilted relative to the normal membrane plane; (2) SLPs are interdigitated. The former configuration is energetically more stable. The cylindrical nanostructures feature a certain order of the A6K peptides. In turn, the A9K nanorod does not exhibit any long-range ordering. Both nanotube and nanorod structure contain large amounts of water inside. Consequently, these nanostructures behave similar to hydrogels. This property may be important in the context of biotechnology. Binding energy analysis-in terms of Coulomb and van der Waals contributions-unveils an increase as the peptide size increases. The electrostatic interaction constitutes 70-75% of the noncovalent attraction energy between SLPs. The nanotubular structures are notably stable, confirming that A6K peptides preferentially form nanotubes and A9K peptides preferentially form nanorods. PMID:25264942

  13. The replacement of touch-terminal consoles of the CERN antiproton accumulator complex (AAC) by office PC's as well as X-windows based workstations

    International Nuclear Information System (INIS)

    With aging hardware and expensive maintenance and replacement possibilities, it was decided to upgrade the AAC touch terminal consoles with modern hardware. With significant amount of operational application software developed with touch terminals over 10 years, the philosophy adopted was to attempt a total emulation of these console functions of touch actions, graphics display as well as simple keyboard terminal entry onto the front-end computer controlling the AAC. The PC based emulation by mouse and multiple windows under MS-DOS and later, under the Windows 3 environment was realized relatively quickly; the next stage was therefore to do the same on the Unix platform using software based on X-windows. The communications channel was established using the TCP/IP socket library. This paper reviews this work up to the operational implementation for routine control room usage for both these solutions. (author)

  14. Breast density changes associated with postmenopausal hormone replacement therapy: post hoc radiologist- and computer-based analyses

    DEFF Research Database (Denmark)

    Nielsen, Mads; Pettersen, Paola; Alexandersen, P;

    2010-01-01

    (1 mg) continuously combined with drospirenone (2 mg) was administered to postmenopausal women for up to 2 years (26 treatment cycles, 28 d/cycle) in a randomized, placebo-controlled trial. This post hoc analysis assessed the changes in breast density measured from digitized images by two radiologist...... mineral density at the spine and femur were also assessed. Results: Breast density assessed by the radiologist-based approaches increased significantly from baseline in the HT group (P < 0.01), with significant divergence from placebo at 2 years (P < 0.01). Heterogeneity examination of radiograph score by...... computer-based technique was unchanged in the HT group and decreased significantly with placebo (P < 0.001) to produce a significant group divergence (P < 0.05). Changes in mammographic markers by radiologist- and computer-based approaches correlated with each other in the HT group (P < 0.01) but not in...

  15. An Investigation of the Potential for a Computer-based Tutorial Program Covering the Cardiovascular System to Replace Traditional Lectures.

    Science.gov (United States)

    Dewhurst, D. G.; Williams, A. D.

    1998-01-01

    Presents the results of a comparative study to evaluate the effectiveness of two interactive computer-based learning (CBL) programs, covering the cardiovascular system, as an alternative to lectures for first year undergraduate students at a United Kingdom University. Discusses results in relation to the design of evaluative studies and the future…

  16. Can face-to-face patient education be replaced by computer-based patient education? A randomised trial

    NARCIS (Netherlands)

    Keulers, Bram J.; Welters, Carlo F. M.; Spauwen, Paul H. M.; Houpt, Peter

    2007-01-01

    Objective: Computer-based patient education is an effective (therapeutic) tool. More and more studies prove that it can be an effective additive for face-to-face education, but it is still unclear if it is possible to educate patients by only using a computer. Our objective was to compare knowledge

  17. Can face-to-face patient education be replaced by computer-based patient education? A randomised trial.

    NARCIS (Netherlands)

    Keulers, B.J.; Welters, C.F.; Spauwen, P.H.M.; Houpt, P.

    2007-01-01

    OBJECTIVE: Computer-based patient education is an effective (therapeutic) tool. More and more studies prove that it can be an effective additive for face-to-face education, but it is still unclear if it is possible to educate patients by only using a computer. Our objective was to compare knowledge

  18. Comparative Life Cycle Studies on Poly(3-hydroxybutyrate)-Based Composites as Potential Replacement for Conventional Petrochemical Plastics

    NARCIS (Netherlands)

    Pietrini, M.; Roes, A.L.; Patel, M.K.; Chiellini, E.

    2007-01-01

    A cradle-to-grave environmental life cycle assessment (LCA) of a few poly(3-hydroxybutyrate) (PHB) based composites has been performed and was compared to commodity petrochemical polymers. The end products studied are a cathode ray tube (CRT) monitor housing (conventionally produced from high-impact

  19. Statistical Testing of Optimality Conditions in Multiresponse Simulation-Based Optimization (Replaced by Discussion Paper 2007-45)

    NARCIS (Netherlands)

    Bettonvil, B.W.M.; Del Castillo, E.; Kleijnen, Jack P.C.

    2005-01-01

    This paper derives a novel procedure for testing the Karush-Kuhn-Tucker (KKT) first-order optimality conditions in models with multiple random responses.Such models arise in simulation-based optimization with multivariate outputs.This paper focuses on expensive simulations, which have small sample s

  20. Efficacy of a meal replacement diet plan compared to a food-based diet plan after a period of weight loss and weight maintenance: a randomized controlled trial

    Directory of Open Access Journals (Sweden)

    Hutchisen Tammy

    2010-03-01

    Full Text Available Abstract Background Obesity has reached epidemic proportions in the United States. It is implicated in the development of a variety of chronic disease states and is associated with increased levels of inflammation and oxidative stress. The objective of this study is to examine the effect of Medifast's meal replacement program (MD on body weight, body composition, and biomarkers of inflammation and oxidative stress among obese individuals following a period of weight loss and weight maintenance compared to a an isocaloric, food-based diet (FB. Methods This 40-week randomized, controlled clinical trial included 90 obese adults with a body mass index (BMI between 30 and 50 kg/m2, randomly assigned to one of two weight loss programs for 16 weeks and then followed for a 24-week period of weight maintenance. The dietary interventions consisted of Medifast's meal replacement program for weight loss and weight maintenance, or a self-selected, isocaloric, food-based meal plan. Results Weight loss at 16 weeks was significantly better in the Medifast group (MD versus the food-based group (FB (12.3% vs. 6.9%, and while significantly more weight was regained during weight maintenance on MD versus FB, overall greater weight loss was achieved on MD versus FB. Significantly more of the MD participants lost ≥ 5% of their initial weight at week 16 (93% vs. 55% and week 40 (62% vs. 30%. There was no difference in satiety observed between the two groups during the weight loss phase. Significant improvements in body composition were also observed in MD participants compared to FB at week 16 and week 40. At week 40, both groups experienced improvements in biochemical outcomes and other clinical indicators. Conclusions Our data suggest that the meal replacement diet plan evaluated was an effective strategy for producing robust initial weight loss and for achieving improvements in a number of health-related parameters during weight maintenance, including inflammation

  1. Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior.

    Science.gov (United States)

    Vicent-Luna, Jose Manuel; Ortiz-Roldan, Jose Manuel; Hamad, Said; Tena-Zaera, Ramon; Calero, Sofia; Anta, Juan Antonio

    2016-08-18

    Compositional effects on the charge-transport properties of electrolytes for batteries based on room-temperature ionic liquids (RTILs) are well-known. However, further understanding is required about the molecular origins of these effects, in particular regarding the replacement of Li by Na. In this work, we investigate the use of RTILs in batteries, by means of both classical molecular dynamics (MD), which provides information about structure and molecular transport, and ab initio molecular dynamics (AIMD), which provides information about structure. The focus has been placed on the effect of adding either Na(+) or Li(+) to 1-methyl-1-butyl-pyrrolidinium [C4 PYR](+) bis(trifluoromethanesulfonyl)imide [Tf2 N](-) . Radial distribution functions show excellent agreement between MD and AIMD, which ensures the validity of the force fields used in the MD. This is corroborated by the MD results for the density, the diffusion coefficients, and the total conductivity of the electrolytes, which reproduce remarkably well the experimental observations for all studied Na/Li concentrations. By extracting partial conductivities, it is demonstrated that the main contribution to the conductivity is that of [C4 PYR](+) and [Tf2 N](-) . However, addition of Na(+) /Li(+) , although not significant on its own, produces a dramatic decrease in the partial conductivities of the RTIL ions. The origin of this indirect effect can be traced to the modification of the microscopic structure of the liquid as observed from the radial distribution functions, owing to the formation of [Na(Tf2 N)n ]((n-1)-) and [Li(Tf2 N)n ]((n-1)-) clusters at high concentrations. This formation hinders the motion of the large ions, hence reducing the total conductivity. We demonstrate that this clustering effect is common to both Li and Na, showing that both ions behave in a similar manner at a microscopic level in spite of their distinct ionic radii. This is an interesting finding for extending Li-ion and Li

  2. Molecular Split-Ring Resonators Based on Metal String Complexes

    CERN Document Server

    Shen, Yao; Ai, Qing; Peng, Shie-Ming; Jin, Bih-Yaw

    2014-01-01

    Metal string complexes or extended metal atom chains (EMACs) belong to a family of molecules that consist of a linear chain of directly bonded metal atoms embraced helically by four multidentate organic ligands. These four organic ligands are usually made up of repeating pyridyl units, single-nitrogen-substituted heterocyclic annulenes, bridged by independent amido groups. Here, in this paper, we show that these heterocyclic annulenes are actually nanoscale molecular split-ring resonators (SRRs) that can exhibit simultaneous negative electric permittivity and magnetic permeability in the UV-Vis region. Moreover, a monolayer of self-assembled EMACs is a periodic array of molecular SRRs which can be considered as a negative refractive index material. In the molecular scale, where the quantum-size effect is significant, we apply the tight-binding method to obtain the frequency-dependent permittivity and permeability of these molecular SRRs with their tensorial properties carefully considered.

  3. Replacing animal experiments in developmental toxicity testing of phenols by combining in vitro assays with physiologically based kinetic (PBK) modelling

    OpenAIRE

    Strikwold, Marije

    2016-01-01

    Many efforts have been undertaken over the past decades to develop in vitro tests for a wide range of toxicological endpoints as an alternative to animal testing. The principle application of in vitro toxicity assays still lies in the hazard assessment and the prioritisation of chemicals for further toxicity testing. The in vitro toxicity outcomes are hardly used in quantitative risk assessment of chemicals, for example to predict health-based guidance values like an acceptable or tolerable d...

  4. Image-based analysis of the internal microstructure of bone replacement scaffolds fabricated by 3D printing

    Science.gov (United States)

    Irsen, Stephan H.; Leukers, Barbara; Bruckschen, Björn; Tille, Carsten; Seitz, Hermann; Beckmann, Felix; Müller, Bert

    2006-08-01

    Rapid Prototyping and especially the 3D printing, allows generating complex porous ceramic scaffolds directly from powders. Furthermore, these technologies allow manufacturing patient-specific implants of centimeter size with an internal pore network to mimic bony structures including vascularization. Besides the biocompatibility properties of the base material, a high degree of open, interconnected porosity is crucial for the success of the synthetic bone graft. Pores with diameters between 100 and 500 μm are the prerequisite for vascularization to supply the cells with nutrients and oxygen, because simple diffusion transport is ineffective. The quantification of porosity on the macro-, micro-, and nanometer scale using well-established techniques such as Hg-porosimetry and electron microscopy is restricted. Alternatively, we have applied synchrotron-radiation-based micro computed tomography (SRμCT) to determine the porosity with high precision and to validate the macroscopic internal structure of the scaffold. We report on the difficulties in intensity-based segmentation for nanoporous materials but we also elucidate the power of SRμCT in the quantitative analysis of the pores at the different length scales.

  5. Congenital neutropenia: diagnosis, molecular bases and patient management

    Directory of Open Access Journals (Sweden)

    Chantelot Christine

    2011-05-01

    Full Text Available Abstract The term congenital neutropenia encompasses a family of neutropenic disorders, both permanent and intermittent, severe ( When neutropenia is detected, an attempt should be made to establish the etiology, distinguishing between acquired forms (the most frequent, including post viral neutropenia and auto immune neutropenia and congenital forms that may either be isolated or part of a complex genetic disease. Except for ethnic neutropenia, which is a frequent but mild congenital form, probably with polygenic inheritance, all other forms of congenital neutropenia are extremely rare and have monogenic inheritance, which may be X-linked or autosomal, recessive or dominant. About half the forms of congenital neutropenia with no extra-hematopoetic manifestations and normal adaptive immunity are due to neutrophil elastase (ELANE mutations. Some patients have severe permanent neutropenia and frequent infections early in life, while others have mild intermittent neutropenia. Congenital neutropenia may also be associated with a wide range of organ dysfunctions, as for example in Shwachman-Diamond syndrome (associated with pancreatic insufficiency and glycogen storage disease type Ib (associated with a glycogen storage syndrome. So far, the molecular bases of 12 neutropenic disorders have been identified. Treatment of severe chronic neutropenia should focus on prevention of infections. It includes antimicrobial prophylaxis, generally with trimethoprim-sulfamethoxazole, and also granulocyte-colony-stimulating factor (G-CSF. G-CSF has considerably improved these patients' outlook. It is usually well tolerated, but potential adverse effects include thrombocytopenia, glomerulonephritis, vasculitis and osteoporosis. Long-term treatment with G-CSF, especially at high doses, augments the spontaneous risk of leukemia in patients with congenital neutropenia.

  6. Radiation Source Replacement Workshop

    Energy Technology Data Exchange (ETDEWEB)

    Griffin, Jeffrey W.; Moran, Traci L.; Bond, Leonard J.

    2010-12-01

    This report summarizes a Radiation Source Replacement Workshop in Houston Texas on October 27-28, 2010, which provided a forum for industry and researchers to exchange information and to discuss the issues relating to replacement of AmBe, and potentially other isotope sources used in well logging.

  7. Replacement nuclear steam generators

    International Nuclear Information System (INIS)

    This paper reviews past and current practices in the replacement of nuclear steam generators. Plants where steam generator replacement has occurred are reviewed to see what changes have been made, and how the evolving technology has significantly reduced outage time and man-rem exposures. Current preferences in design and material are reviewed. 3 refs., 3 tabs., 2 figs

  8. Porous vitalium-base nano-composite for bone replacement: Fabrication, mechanical, and in vitro biological properties.

    Science.gov (United States)

    Dehaghani, Majid Taghian; Ahmadian, Mehdi

    2016-04-01

    Porous nano-composites were successfully prepared on addition of 58S bioactive glass to Co-base alloy with porosities of 37.2-58.8% by the combination of milling, space-holder and powder metallurgy techniques. The results of X-ray diffraction analysis showed that induced strain during milling of the Co-base alloy powder and also isothermal heat treatment during sintering process led to HCP↔FCC phase transformation which affected mechanical properties of the samples during compression test. Field emission scanning electron microscopy images showed that despite the remaining 58S powder in nanometer size in the composite, there were micro-particles due to sintering at high temperature which led to two different apatite morphologies after immersion in simulated body fluid. Calculated elastic modulus and 0.2% proof strength from stress-strain curves of compression tests were in the range of 2.2-8.3GPa and 34-198MPa, respectively. In particular, the mechanical properties of sample with 37.2% were found to be similar to those of human cortical bone. Apatite formation which was identified by scanning electron microscopy (SEM), pH meter and Fourier-transform infrared spectroscopy (FTIR) analysis showed that it could successfully convert bioinert Co-base alloy to bioactive type by adding 58S bioglass nano-particles. SEM images of cell cultured on the porous nano-composite with 37.2% porosity showed that cells properly grew on the surface and inside the micro and macro-pores. PMID:26874088

  9. Video-based instructions for surgical hand disinfection as a replacement for conventional tuition? A randomised, blind comparative study

    Directory of Open Access Journals (Sweden)

    Weber, Uwe

    2016-08-01

    Full Text Available Introduction: Various different learning methods are available for planning tuition regarding the introduction to surgical hand disinfection. These learning methods should help to organise and deal with this topic. The use of a video film is an alternative to conventional tuition due to the real presentation possibilities of practical demonstration. Objective: This study examines by way of comparison which form of communication is more effective for learning and applying surgical hand disinfection for medical students in their first year of studies: video-based instruction or conventional tuition. Methodology: A total of 50 first-year medical students were randomly allocated either to the “Conventional Instruction” (CI study group or to the “Video-based Instruction” (VI study group. The conventional instruction was carried out by an experienced nurse preceptor/nurse educator for the operating theatre who taught the preparatory measures and the actual procedure in a two-minute lesson. The second group watched a two-minute video sequence with identical content. Afterwards, both groups demonstrated practically the knowledge they had acquired at an individual practical test station. The quality (a of the preparation and (b of the procedure as well as (c the quality of the results was assessed by 6 blind experts using a check list. The acceptability of the respective teaching method was also asked about using a questionnaire.Results: The group performance did not differ either in the preparation (=-78, <0.44 or in the quality (=-99, <0.34. With respect to performance, it was possible to demonstrate a strong treatment effect. In the practical (=-3.33, <0.002, =0.943 and in the total score (=-2.65, <0.011, =0.751, the group with video-based instruction achieved a significantly better result. In response to the question as to which of the two learning methods they would prefer, the significant majority (60.4% of students stated video instruction

  10. Wastewater reuse in a cascade based system of a petrochemical industry for the replacement of losses in cooling towers.

    Science.gov (United States)

    Hansen, Everton; Rodrigues, Marco Antônio Siqueira; Aquim, Patrice Monteiro de

    2016-10-01

    This article discusses the mapping of opportunities for the water reuse in a cascade based system in a petrochemical industry in southern Brazil. This industrial sector has a large demand for water for its operation. In the studied industry, for example, approximately 24 million cubic meters of water were collected directly from the source in 2014. The objective of this study was to evaluate the implementation of the reuse of water in cascade in a petrochemical industry, focusing on the reuse of aqueous streams to replenish losses in the cooling towers. This is an industrial scale case study with real data collected during the years 2014 and 2015. Water reuse was performed using heuristic approach based on the exploitation of knowledge acquired during the search process. The methodology of work consisted of the construction of a process map identifying the stages of production and water consumption, as well as the characterization of the aqueous streams involved in the process. For the application of the industrial water reuse as cooling water, mass balances were carried out considering the maximum concentration levels of turbidity, pH, conductivity, alkalinity, calcium hardness, chlorides, sulfates, silica, chemical oxygen demand and suspended solids as parameters turbidity, pH, conductivity, alkalinity, calcium hardness, chlorides, sulfates, silica, chemical oxygen demand and suspended solids as parameters. The adopted guideline was the fulfillment of the water quality criteria for each application in the industrial process. The study showed the feasibility for the reuse of internal streams as makeup water in cooling towers, and the implementation of the reuse presented in this paper totaled savings of 385,440 m(3)/year of water, which means a sufficient volume to supply 6350 inhabitants for a period of one year, considering the average water consumption per capita in Brazil; in addition to 201,480 m(3)/year of wastewater that would no longer be generated.

  11. Wastewater reuse in a cascade based system of a petrochemical industry for the replacement of losses in cooling towers.

    Science.gov (United States)

    Hansen, Everton; Rodrigues, Marco Antônio Siqueira; Aquim, Patrice Monteiro de

    2016-10-01

    This article discusses the mapping of opportunities for the water reuse in a cascade based system in a petrochemical industry in southern Brazil. This industrial sector has a large demand for water for its operation. In the studied industry, for example, approximately 24 million cubic meters of water were collected directly from the source in 2014. The objective of this study was to evaluate the implementation of the reuse of water in cascade in a petrochemical industry, focusing on the reuse of aqueous streams to replenish losses in the cooling towers. This is an industrial scale case study with real data collected during the years 2014 and 2015. Water reuse was performed using heuristic approach based on the exploitation of knowledge acquired during the search process. The methodology of work consisted of the construction of a process map identifying the stages of production and water consumption, as well as the characterization of the aqueous streams involved in the process. For the application of the industrial water reuse as cooling water, mass balances were carried out considering the maximum concentration levels of turbidity, pH, conductivity, alkalinity, calcium hardness, chlorides, sulfates, silica, chemical oxygen demand and suspended solids as parameters turbidity, pH, conductivity, alkalinity, calcium hardness, chlorides, sulfates, silica, chemical oxygen demand and suspended solids as parameters. The adopted guideline was the fulfillment of the water quality criteria for each application in the industrial process. The study showed the feasibility for the reuse of internal streams as makeup water in cooling towers, and the implementation of the reuse presented in this paper totaled savings of 385,440 m(3)/year of water, which means a sufficient volume to supply 6350 inhabitants for a period of one year, considering the average water consumption per capita in Brazil; in addition to 201,480 m(3)/year of wastewater that would no longer be generated. PMID

  12. Effect of replacing RE and TM on magnetic properties and thermal stability of some Al–Ni-based amorphous alloys

    Energy Technology Data Exchange (ETDEWEB)

    Uporov, S.A., E-mail: segga@bk.ru [Institute of Metallurgy UB RAS, Ekaterinburg (Russian Federation); Uporova, N.S. [Ural State Pedagogical University, Ekaterinburg (Russian Federation); Bykov, V.A.; Kulikova, T.V.; Pryanichnikov, S.V. [Institute of Metallurgy UB RAS, Ekaterinburg (Russian Federation)

    2014-02-15

    Highlights: ► X-ray diffraction analysis of the quenched Al–Ni-based alloys revealed a clear prepeak. ► The amorphous alloys demonstrate the superparamagnetic behavior. ► The variation of the RE and TM caused the radical changes of thermal properties. -- Abstract: Amorphous ribbons Al{sub 86}Ni{sub 8}Ho{sub 6}, Al{sub 86}Ni{sub 8}Gd{sub 6} and Al{sub 86}Ni{sub 6}Co{sub 2}Gd{sub 4}Y{sub 2} were prepared by quenching from 1580–1600 K using spinning technique at a wheel speed of 32 m/s. X-ray diffraction (XRD) analysis of the quenched alloys revealed a clear prepeak located below the main amorphous peak. The specimens crystallize in three stages but glass transition temperature was not found. The crystalinity was calculated by both XRD and differential scanning calorimetry (DSC) methods for all samples. Magnetic properties of ribbons were investigated in wide ranges of temperature (T = 4–900 K) and magnetic field (up to 30 kOe) by Faraday method and vibration sample magnetometry (VSM). The amorphous alloys investigated have no magnetic ordering at low temperatures down to T = 4 K but demonstrate the superparamagnetic behavior. The magnetic properties are discussed in the frames of conception of existence the superparamagnetic clusters with ferrimagnetic ordering.

  13. DARPin-Based Crystallization Chaperones Exploit Molecular Geometry as a Screening Dimension in Protein Crystallography.

    Science.gov (United States)

    Batyuk, Alexander; Wu, Yufan; Honegger, Annemarie; Heberling, Matthew M; Plückthun, Andreas

    2016-04-24

    DARPin libraries, based on a Designed Ankyrin Repeat Protein consensus framework, are a rich source of binding partners for a wide variety of proteins. Their modular structure, stability, ease of in vitro selection and high production yields make DARPins an ideal starting point for further engineering. The X-ray structures of around 30 different DARPin complexes demonstrate their ability to facilitate crystallization of their target proteins by restricting flexibility and preventing undesired interactions of the target molecule. However, their small size (18 kDa), very hydrophilic surface and repetitive structure can limit the DARPins' ability to provide essential crystal contacts and their usefulness as a search model for addressing the crystallographic phase problem in molecular replacement. To optimize DARPins for their application as crystallization chaperones, rigid domain-domain fusions of the DARPins to larger proteins, proven to yield high-resolution crystal structures, were generated. These fusions were designed in such a way that they affect only one of the terminal capping repeats of the DARPin and do not interfere with residues involved in target binding, allowing to exchange at will the binding specificities of the DARPin in the fusion construct. As a proof of principle, we designed rigid fusions of a stabilized version of Escherichia coli TEM-1 β-lactamase to the C-terminal capping repeat of various DARPins in six different relative domain orientations. Five crystal structures representing four different fusion constructs, alone or in complex with the cognate target, show the predicted relative domain orientations and prove the validity of the concept.

  14. Web Based Learning Support for Experimental Design in Molecular Biology.

    Science.gov (United States)

    Wilmsen, Tinri; Bisseling, Ton; Hartog, Rob

    An important learning goal of a molecular biology curriculum is a certain proficiency level in experimental design. Currently students are confronted with experimental approaches in textbooks, in lectures and in the laboratory. However, most students do not reach a satisfactory level of competence in the design of experimental approaches. This…

  15. Molecular Similarity Based on Super-Ball Algorithm

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The molecular similarity of 139 organic compounds was calculated by the topologic index method, the flexible super-ball algorithm was used to scan similar molecules and structures. The results show that the properties of organic compounds estimated from this method are reliable.

  16. Effect of glutamine supplementation and replacement of tris-egg yolk based extender with defatted cow milk on spermatozoa quality after equilibration and thawing

    Directory of Open Access Journals (Sweden)

    Vasundhara Dawra

    2015-08-01

    Full Text Available Aim: The present study was designed to evaluate the effect of supplementation of glutamine and replacement of Tris-egg yolk (TE based buffer with defatted cow milk on the spermatozoa quality after equilibration and thawing. Materials and Methods: Semen was collected from five Bhadawari bulls biweekly, and a total of 30 ejaculates were taken. The semen ejaculates were pooled and divided into three equal parts. The pooled semen was diluted by TE based extender (control, TE + glutamine (8 mM (T1 and 50% TE + 50% deffated cow milk + glutamine (8 mM (T2. At two stages viz. after equilibration and after 12 h of cryopreservation (thawed samples, progressive motility, percent live, and percent acrosomal damage of the spermatozoa was assessed. Results: Supplementation of glutamine improved (p<0.05 the spermatozoa quality with respect to the progressive motility, percent live and acrosomal damage both post-equilibration and post-thaw. T2 improved (p<0.05 the spermatozoa quality as compared to control, however; it was less (p<0.05 effective as compared T1 both post-equilibration and post-thaw. Conclusion: From the results of present study it can be concluded that glutamine supplementation was effective in maintaining post-equilibration and post-thaw spermatozoa quality whereas defatted cow milk was not as effective as TE based buffer in the extender in improving the spermatozoa quality.

  17. Parallel Assessment of the Impact of Different Hormone Replacement Therapies on Breast Density by Radiologist- and Computer-Based Analyses of Mammograms

    DEFF Research Database (Denmark)

    Pettersen, Paola; Raundahl, Jakob; Loog, Marco;

    2008-01-01

    OBJECTIVES: First, to compare the impact of nasally and orally dosed estradiol on breast density; second, to investigate the utility of computer-based automated approaches to the assessment of breast density with reference to traditional methods. METHODS: Digitized images from two 2-year, randomi......OBJECTIVES: First, to compare the impact of nasally and orally dosed estradiol on breast density; second, to investigate the utility of computer-based automated approaches to the assessment of breast density with reference to traditional methods. METHODS: Digitized images from two 2-year......, randomized, placebo-controlled trials formed the basis of the present post hoc analysis. Active treatments were 1 mg estradiol continuously combined with 0.125 mg trimegestone (oral hormone replacement therapy, HRT) or low-dose (150 or 300 microg estradiol) nasal estradiol cyclically combined with 200 mg...... micronized progesterone (nasal HRT). The effects on breast density were assessed by a radiologist, providing the BI-RADS score and the interactive threshold, and by a computer-based approach, providing the measure of stripiness and the HRT-effect specific measure of breast density. RESULTS: In the oral HRT...

  18. Adsorption of silane films on iron surfaces: Characterization of films and development of novel silane-based pretreatments to replace chromates and phosphates

    Science.gov (United States)

    Zhang, Chunbin

    This work mainly consists of three parts. The first part deals with characterization of silane films on metal surfaces (iron) by various analytical techniques. The second part describes the development of novel silane-based pretreatments of cold rolled steel (CRS) which may be used for the replacement of pretreatments based on phosphating with chromating as a final rinse. The third part focuses on the corrosion performance of polyurethane-power-paint-coated CRS panels by means of electrochemical impedance spectroscopy. In the first part of this work, films deposited on polished iron surfaces from solutions of gamma-aminopropyltriethoxysilane (gamma-APS), 1,2-bis(triethoxysilyl) ethane (BTSE), their mixtures, and other silanes were characterized by means of ellipsometry, Reflection-Absorption Infrared Spectroscopy, Time-of-Flight Secondary Ion Mass Spectrometry, and etc. The purpose of the second part of this work was to develop novel silane-based pretreatments that can replace the commercially used phosphating pretreatment with a chromate final rinse for CRS for the benefit of a cleaner environment. The corrosion performance of the coated CRS panels was studied by means of a cyclic corrosion test and the standard ASTM salt spray test B117. A novel silane-based pretreatment, namely, a two step silane treatment, which used two silanes, one organofunctional silane (gamma-APS) and one non-functional silane (BTSE), was developed. Results obtained from cyclic corrosion and salt spray tests showed that the two step silane treatment provided corrosion performance for CRS panels equal to the commercially used iron phosphating pretreatment with a chromate final rinse. In the third part of this work, electrochemical impedance spectroscopy (EIS) was employed to study the corrosion performance of CRS panels that were coated with polyurethane powder paint. The purpose was to study the effects of various pretreatments and pH on the performance of the paint-CRS systems during

  19. Molecular Gastronomy: A Food Fad or an Interface for Science-based Cooking?

    OpenAIRE

    Linden, van der, M.; McClements, D.J.; Ubbink, J.

    2008-01-01

    A review is given over the field of molecular gastronomy and its relation to science and cooking. We begin with a brief history of the field of molecular gastronomy, the definition of the term itself, and the current controversy surrounding this term. We then highlight the distinction between molecular gastronomy and science-based cooking, and we discuss both the similarities and the distinctions between science and cooking. In particular, we highlight the fact that the kitchen serves as an i...

  20. Hormone Replacement Therapy

    Science.gov (United States)

    ... before and during menopause, the levels of female hormones can go up and down. This can cause ... hot flashes and vaginal dryness. Some women take hormone replacement therapy (HRT), also called menopausal hormone therapy, ...

  1. Knee joint replacement - slideshow

    Science.gov (United States)

    ... this page: //medlineplus.gov/ency/presentations/100088.htm Knee joint replacement - series To use the sharing features ... 4 out of 4 Normal anatomy Overview The knee is a complex joint. It contains the distal ...

  2. Total Knee Replacement

    Science.gov (United States)

    ... following total knee replacement include unlimited walking, swimming, golf, driving, light hiking, biking, ballroom dancing, and other ... to the final success of your surgery. To learn more about the full value of total knee ...

  3. Transcatheter Pulmonary Valve Replacement

    OpenAIRE

    Ghawi, Hani; Kenny, Damien; Hijazi, Ziyad M.

    2012-01-01

    Transcatheter pulmonary valve replacement (tPVR) has evolved into a viable alternative to surgical conduit or bioprosthetic valve replacement. This procedure has paved the way for a more advanced approach to congenital and structural interventional cardiology. Although many successes have been noted, there are still a number of challenges with this procedure, including large delivery systems, the need for a conduit or a bioprosthetic valve as a landing zone for the valve, optimal timing of th...

  4. Chemical Sensors Based on Molecularly Imprinted Sol-Gel Materials

    Directory of Open Access Journals (Sweden)

    Franz L. Dickert

    2010-03-01

    Full Text Available The sol-gel technique is earning the worldwide attention of researchers in the field of material science, due to its versatility in synthesizing inorganic ceramic materials at mild conditions. High purity, homogeneity, controlled porosity, stable temperature and nanoscale structuring are the most remarkable features offered by this method for generating highly sensitive and selective matrices to incorporate analyte molecules. The crafting of sol-gel sensors through molecular imprinting has put great influence on the development of innovative chemical sensors, which can be seen from the growing number of publications in this field. The review provides a brief overview of sol-gel sensor applications, and discusses the contribution of molecular imprinting in exploring the new world of sensors.

  5. Effect of molecular electrical doping on polyfuran based photovoltaic cells

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Shuwen; Opitz, Andreas; Salzmann, Ingo, E-mail: ingo.salzmann@physik.hu-berlin.de [Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, Brook-Taylor Straße 6, 12489 Berlin (Germany); Frisch, Johannes [Helmholtz-Zentrum für Materialien und Energie GmbH, Bereich Solarenergieforschung, Albert-Einstein-Straße 15, 12489 Berlin (Germany); Cohen, Erez; Bendikov, Michael [Department of Organic Chemistry, Weizmann Institute of Science, 76100 Rehovot (Israel); Koch, Norbert [Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, Brook-Taylor Straße 6, 12489 Berlin (Germany); Helmholtz-Zentrum für Materialien und Energie GmbH, Bereich Solarenergieforschung, Albert-Einstein-Straße 15, 12489 Berlin (Germany)

    2015-05-18

    The electronic, optical, and morphological properties of molecularly p-doped polyfuran (PF) films were investigated over a wide range of doping ratio in order to explore the impact of doping in photovoltaic applications. We find evidence for integer-charge transfer between PF and the prototypical molecular p-dopant tetrafluoro-tetracyanoquinodimethane (F4TCNQ) and employed the doped polymer in bilayer organic solar cells using fullerene as acceptor. The conductivity increase in the PF films at dopant loadings ≤2% significantly enhances the short-circuit current of photovoltaic devices. For higher doping ratios, however, F4TCNQ is found to precipitate at the heterojunction between the doped donor polymer and the fullerene acceptor. Ultraviolet photoelectron spectroscopy reveals that its presence acts beneficial to the energy-level alignment by doubling the open-circuit voltage of solar cells from 0.2 V to ca. 0.4 V, as compared to pristine PF.

  6. [Personalized urooncology based on molecular uropathology: what is the future?].

    Science.gov (United States)

    Dahl, E; Haller, F

    2013-07-01

    Targeted therapies and biomarker validation are key drivers in the advancement of personalized oncology which is a growing topic in all clinical areas. Compared with other professions, such as pulmonology and gynecology, development in urology has so far been retarded but has recently gained increasing momentum. A basis for this is the currently growing and in future accelerated application of new knowledge derived from molecular biology in the field of uropathology. The rapid gain of knowledge is driven by a whole new class of analytical methods, such as massively parallel sequencing (deep sequencing or next generation sequencing), which enables analysis of virtually a new universe of potential biomarkers. This article describes the emerging paradigm shift in molecular pathological diagnostics of urological tumors using the example of prostate cancer.

  7. Choline metabolism-based molecular diagnosis of cancer: an update

    OpenAIRE

    Glunde, Kristine; Penet, Marie-France; Jiang, Lu; Jacobs, Michael A.; Zaver M Bhujwalla

    2015-01-01

    Abnormal choline metabolism continues to be identified in multiple cancers. Molecular causes of abnormal choline metabolism are changes in choline kinase-α, ethanolamine kinase-α, phosphatidylcholine-specific phospholipase C and -D and glycerophosphocholine phosphodiesterases, as well as several choline transporters. The net outcome of these enzymatic changes is an increase in phosphocholine and total choline (tCho) and, in some cancers, a relative decrease of glycerophosphocholine. The incre...

  8. Descifrando las bases moleculares de la resistencia cuantitativa

    OpenAIRE

    Lopez Camilo

    2011-01-01

    Uno de los factores mas importantes que afectan los cultivos son las enfermedades ocasionadas por los patógenos. La resistencia vegetal ha sido clásicamente dividida en dos tipos: i) competa, vertical o cualitativa que es gobernada por un solo gen y ii) incompleta, horizontal o cuantitativa la cual es gobernada por varios genes. Aunque la resistencia cuantitativa provee resistencia de amplio espectro y es durable, los mecanismo moleculares subyacentes no han sido estudiados en detalle. En est...

  9. Electronic Transport in Molecular Junction Based on C20 Cages

    Institute of Scientific and Technical Information of China (English)

    OUYANG Fang-Ping; XU Hui

    2007-01-01

    Choosing closed-ended armchair(5,5)single-wall carbon nanotubes(CCNTs)as electrodes,we investigate the electron transport properties across an all-carbon molecular junction consisting of C20 molecules suspended between two semi-infinite carbon nanotubes.It is shown that the conductances are quite sensitive to the number of C20 molecules between electrodes for both configuration CFl and double-bonded models:the conductances of C20 dimers are markedly smaller than those of monomers.The physics is that incident electrons easily pass the C20 molecules and are predominantly scattered at the C20-C20 junctions.Moreover,we study the doping effect of such molecular junction by doping nitrogen atoms substitutionally.The bonding property of the molecular junction with configuration CFl has been analysed by calculating the Mulliken atomic charges.Our results have revealed that the C atoms in N-doped junctions are more ionic than those in pure-carbon ones,leading to the fact that N-doped junctions have relatively large conductance.

  10. Comprehensive characterization of molecular interactions based on nanomechanics.

    Directory of Open Access Journals (Sweden)

    Murali Krishna Ghatkesar

    Full Text Available Molecular interaction is a key concept in our understanding of the biological mechanisms of life. Two physical properties change when one molecular partner binds to another. Firstly, the masses combine and secondly, the structure of at least one binding partner is altered, mechanically transducing the binding into subsequent biological reactions. Here we present a nanomechanical micro-array technique for bio-medical research, which not only monitors the binding of effector molecules to their target but also the subsequent effect on a biological system in vitro. This label-free and real-time method directly and simultaneously tracks mass and nanomechanical changes at the sensor interface using micro-cantilever technology. To prove the concept we measured lipid vesicle (approximately 748*10(6 Da adsorption on the sensor interface followed by subsequent binding of the bee venom peptide melittin (2840 Da to the vesicles. The results show the high dynamic range of the instrument and that measuring the mass and structural changes simultaneously allow a comprehensive discussion of molecular interactions.

  11. Graphene-Protected 3D Sb-based Anodes Fabricated via Electrostatic Assembly and Confinement Replacement for Enhanced Lithium and Sodium Storage.

    Science.gov (United States)

    Ding, Yuan-Li; Wu, Chao; Kopold, Peter; van Aken, Peter A; Maier, Joachim; Yu, Yan

    2015-12-01

    Alloy anodes have shown great potential for next-generation lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs). However, these applications are still limited by inherent huge volume changes and sluggish kinetics. To overcome such limitations, graphene-protected 3D Sb-based anodes grown on conductive substrate are designed and fabricated by a facile electrostatic-assembling and subsequent confinement replacement strategy. As binder-free anodes for LIBs, the obtained electrode exhibits reversible capacities of 442 mAh g(-1) at 100 mA g(-1) and 295 mAh g(-1) at 1000 mA g(-1), and a capacity retention of above 90% (based on the 10th cycle) after 200 cycles at 500 mA g(-1). As for sodium storage properties, the reversible capacities of 517 mAh g(-1) at 50 mA g(-1) and 315 mAh g(-1) at 1000 mA g(-1), the capacity retention of 305 mAh g(-1) after 100 cycles at 300 mA g(-1) are obtained, respectively. Furthermore, the 3D architecture retains good structural integrity after cycling, confirming that the introduction of high-stretchy and robust graphene layers can effectively buffer alloying anodes, and simultaneously provide sustainable contact and protection of the active materials. Such findings show its great potential as superior binder-free anodes for LIBs and SIBs.

  12. Graphene-Protected 3D Sb-based Anodes Fabricated via Electrostatic Assembly and Confinement Replacement for Enhanced Lithium and Sodium Storage.

    Science.gov (United States)

    Ding, Yuan-Li; Wu, Chao; Kopold, Peter; van Aken, Peter A; Maier, Joachim; Yu, Yan

    2015-12-01

    Alloy anodes have shown great potential for next-generation lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs). However, these applications are still limited by inherent huge volume changes and sluggish kinetics. To overcome such limitations, graphene-protected 3D Sb-based anodes grown on conductive substrate are designed and fabricated by a facile electrostatic-assembling and subsequent confinement replacement strategy. As binder-free anodes for LIBs, the obtained electrode exhibits reversible capacities of 442 mAh g(-1) at 100 mA g(-1) and 295 mAh g(-1) at 1000 mA g(-1), and a capacity retention of above 90% (based on the 10th cycle) after 200 cycles at 500 mA g(-1). As for sodium storage properties, the reversible capacities of 517 mAh g(-1) at 50 mA g(-1) and 315 mAh g(-1) at 1000 mA g(-1), the capacity retention of 305 mAh g(-1) after 100 cycles at 300 mA g(-1) are obtained, respectively. Furthermore, the 3D architecture retains good structural integrity after cycling, confirming that the introduction of high-stretchy and robust graphene layers can effectively buffer alloying anodes, and simultaneously provide sustainable contact and protection of the active materials. Such findings show its great potential as superior binder-free anodes for LIBs and SIBs. PMID:26456169

  13. A WAO - ARIA - GA2LEN consensus document on molecular-based allergy diagnostics

    DEFF Research Database (Denmark)

    Canonica, Giorgio Walter; Ansotegui, Ignacio J; Pawankar, Ruby;

    2013-01-01

    Molecular-based allergy (MA) diagnostics is an approach used to map the allergen sensitization of a patient at a molecular level, using purified natural or recombinant allergenic molecules (allergen components) instead of allergen extracts. Since its introduction, MA diagnostics has increasingly ...

  14. Rapid Prototyping of Chemical Microsensors Based on Molecularly Imprinted Polymers Synthesized by Two-Photon Stereolithography.

    Science.gov (United States)

    Gomez, Laura Piedad Chia; Spangenberg, Arnaud; Ton, Xuan-Anh; Fuchs, Yannick; Bokeloh, Frank; Malval, Jean-Pierre; Tse Sum Bui, Bernadette; Thuau, Damien; Ayela, Cédric; Haupt, Karsten; Soppera, Olivier

    2016-07-01

    Two-photon stereolithography is used for rapid prototyping of submicrometre molecularly imprinted polymer-based 3D structures. The structures are evaluated as chemical sensing elements and their specific recognition properties for target molecules are confirmed. The 3D design capability is exploited and highlighted through the fabrication of an all-organic molecularly imprinted polymeric microelectromechanical sensor. PMID:27145145

  15. Rapid Prototyping of Chemical Microsensors Based on Molecularly Imprinted Polymers Synthesized by Two-Photon Stereolithography.

    Science.gov (United States)

    Gomez, Laura Piedad Chia; Spangenberg, Arnaud; Ton, Xuan-Anh; Fuchs, Yannick; Bokeloh, Frank; Malval, Jean-Pierre; Tse Sum Bui, Bernadette; Thuau, Damien; Ayela, Cédric; Haupt, Karsten; Soppera, Olivier

    2016-07-01

    Two-photon stereolithography is used for rapid prototyping of submicrometre molecularly imprinted polymer-based 3D structures. The structures are evaluated as chemical sensing elements and their specific recognition properties for target molecules are confirmed. The 3D design capability is exploited and highlighted through the fabrication of an all-organic molecularly imprinted polymeric microelectromechanical sensor.

  16. Molecular recognition of α-cyclodextrin (CD) to choral amino acids based on methyl orange as a molecular probe

    Science.gov (United States)

    Yuexian, Fan; Yu, Yang; Shaomin, Shuang; Chuan, Dong

    2005-03-01

    The molecular recognition interaction of α-CD to chiral amino acids was investigated by using spectrophotometry based on methyl orange as a molecular probe. The molecular recognition ability depended on the inclusion formation constants. The molecular recognition of α-CD to aromatic amino acids was the order: DL-tryptophan > L-tryptophan > L-phenylalanine > L-tyrosine ≈ DL-β-3,4-dihydroxy-phenylalanine; whereas for aliphatic amino acids, the order was: L- iso-leucine > L-leucine ≈ L-methionine ≈ DL-mehtionine > D-leucine. The effect of temperature on the inclusion interaction was examined and the thermodynamic parameters of inclusion process, Δ G, Δ H, Δ S, were determined. The experimental results indicated that the inclusion process was an exothermic and enthalpy-driven process accompanied with a negative or minor positive entropic contribution. The inclusion interaction between α-CD and amino acids satisfied the law of enthalpy-entropy compensation. The compensation temperature was 291 K.

  17. Molecular recognition of alpha-cyclodextrin (CD) to choral amino acids based on methyl orange as a molecular probe.

    Science.gov (United States)

    Yuexian, Fan; Yu, Yang; Shaomin, Shuang; Chuan, Dong

    2005-03-01

    The molecular recognition interaction of alpha-CD to chiral amino acids was investigated by using spectrophotometry based on methyl orange as a molecular probe. The molecular recognition ability depended on the inclusion formation constants. The molecular recognition of alpha-CD to aromatic amino acids was the order: DL-tryptophan > L-tryptophan > L-phenylalanine > L-tyrosine approximately DL-beta-3,4-dihydroxy-phenylalanine; whereas for aliphatic amino acids, the order was: L-iso-leucine > L-leucine approximately L-methionine approximately DL-mehtionine > D-leucine. The effect of temperature on the inclusion interaction was examined and the thermodynamic parameters of inclusion process, delta G, delta H, delta S, were determined. The experimental results indicated that the inclusion process was an exothermic and enthalpy-driven process accompanied with a negative or minor positive entropic contribution. The inclusion interaction between alpha-CD and amino acids satisfied the law of enthalpy-entropy compensation. The compensation temperature was 291 K. PMID:15683802

  18. Using Molecular Initiating Events to Develop a Structural Alert Based Screening Workflow for Nuclear Receptor Ligands Associated with Hepatic Steatosis.

    Science.gov (United States)

    Mellor, Claire L; Steinmetz, Fabian P; Cronin, Mark T D

    2016-02-15

    In silico models are essential for the development of integrated alternative methods to identify organ level toxicity and lead toward the replacement of animal testing. These models include (quantitative) structure-activity relationships ((Q)SARs) and, importantly, the identification of structural alerts associated with defined toxicological end points. Structural alerts are able both to predict toxicity directly and assist in the formation of categories to facilitate read-across. They are particularly important to decipher the myriad mechanisms of action that result in organ level toxicity. The aim of this study was to develop novel structural alerts for nuclear receptor (NR) ligands that are associated with inducing hepatic steatosis and to show the vast number of existing data that are available. Current knowledge on NR agonists was extended with data from the ChEMBL database (12,713 chemicals in total) of bioactive molecules and from studying NR ligand-binding interactions within the protein database (PDB, 624 human NR structure files). A computational structural alert based workflow was developed using KNIME from these data using molecular fragments and other relevant chemical features. In total, 214 structural features were recorded computationally as SMARTS strings, and therefore, they can be used for grouping and screening during drug development and hazard assessment and provide knowledge to anchor adverse outcome pathways (AOPs) via their molecular initiating events (MIEs).

  19. Molecular group dynamics study on slip flow of thin fluid film based on the Hamaker hypotheses

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    The thin fluid film was assumed to consist of a number of spherical fluid molecular groups and the attractive forces of molecular group pairs were calculated by the derived equation according to the three Hamaker homogeneous material hypotheses. Regarding each molecular group as a dynamics individual, the simulation method for the shearing motion of multilayer fluid molecular groups, which was initiated by two moving walls, was proposed based on the Verlet velocity iterative algorithm. The simulations reveal that the velocities of fluid molecular groups change about their respective mean velocities within a narrow range in steady state. It is also found that the velocity slips occur at the wall boundary and in a certain number of fluid film layers close to the wall. Because the dimension of molecular group and the number of group layers are not restricted, the hypothetical thickness of fluid film model can be enlarged from nanometer to micron by using the proposed simulation method.

  20. Molecular dynamics computer simulations based on NMR data

    International Nuclear Information System (INIS)

    In the work described in this thesis atom-atom distance information obtained from two-dimensional cuclear magnetic resonance is combined with molecular dynamics simulaitons. The simulation is used to improve the accuracy of a structure model constructed on the basis of NMR data. During the MD refinement the crude NMR structure is simultaneously optimized with respect to the atomic interaction function and to the set of atom-atom distances or other NMR information. This means that insufficient experimental data is completed with theoretical knowledge and the combination will lead to more reliable structures than would be obtained from one technique alone. (author). 191 refs.; 17 figs.; 12 schemes; 22 tabs

  1. Novel Metal Ion Based Estrogen Mimics for Molecular Imaging

    Energy Technology Data Exchange (ETDEWEB)

    Rajagopalan, Raghavan

    2006-01-30

    The overall objective of the SBIR Phase I proposal is to prepare and evaluate a new class of {sup 99m}Tc or {sup 94m}Tc containing estrogen-like small molecules ('estrogen mimics') for SPECT or PET molecular imaging of estrogen receptor positive (ER+) tumors. In this approach, the metal ion is integrated into the estrone skeleton by isosteric substitution of a carbon atom in the steroidal structure to give new class of mimics that are topologically similar to the native estrogen (Fig. 1). Although both N{sub 2}S{sub 2} and N{sub 3}S mimics 1 and 2 were considered as target structures, molecular modeling study revealed that the presence of the acetyl group at position-15 in the N{sub 3}S mimic 2 causes steric hinderance toward binding of 2 to SHBG. Therefore, initial efforts were directed at the synthesis and evaluation of the N{sub 2}S{sub 2} mimic 1.

  2. Fishing the Molecular Bases of Treacher Collins Syndrome

    Science.gov (United States)

    Weiner, Andrea M. J.; Scampoli, Nadia L.; Calcaterra, Nora B.

    2012-01-01

    Treacher Collins syndrome (TCS) is an autosomal dominant disorder of craniofacial development, and mutations in the TCOF1 gene are responsible for over 90% of TCS cases. The knowledge about the molecular mechanisms responsible for this syndrome is relatively scant, probably due to the difficulty of reproducing the pathology in experimental animals. Zebrafish is an emerging model for human disease studies, and we therefore assessed it as a model for studying TCS. We identified in silico the putative zebrafish TCOF1 ortholog and cloned the corresponding cDNA. The derived polypeptide shares the main structural domains found in mammals and amphibians. Tcof1 expression is restricted to the anterior-most regions of zebrafish developing embryos, similar to what happens in mouse embryos. Tcof1 loss-of-function resulted in fish showing phenotypes similar to those observed in TCS patients, and enabled a further characterization of the mechanisms underlying craniofacial malformation. Besides, we initiated the identification of potential molecular targets of treacle in zebrafish. We found that Tcof1 loss-of-function led to a decrease in the expression of cellular proliferation and craniofacial development. Together, results presented here strongly suggest that it is possible to achieve fish with TCS-like phenotype by knocking down the expression of the TCOF1 ortholog in zebrafish. This experimental condition may facilitate the study of the disease etiology during embryonic development. PMID:22295061

  3. Fishing the molecular bases of Treacher Collins syndrome.

    Science.gov (United States)

    Weiner, Andrea M J; Scampoli, Nadia L; Calcaterra, Nora B

    2012-01-01

    Treacher Collins syndrome (TCS) is an autosomal dominant disorder of craniofacial development, and mutations in the TCOF1 gene are responsible for over 90% of TCS cases. The knowledge about the molecular mechanisms responsible for this syndrome is relatively scant, probably due to the difficulty of reproducing the pathology in experimental animals. Zebrafish is an emerging model for human disease studies, and we therefore assessed it as a model for studying TCS. We identified in silico the putative zebrafish TCOF1 ortholog and cloned the corresponding cDNA. The derived polypeptide shares the main structural domains found in mammals and amphibians. Tcof1 expression is restricted to the anterior-most regions of zebrafish developing embryos, similar to what happens in mouse embryos. Tcof1 loss-of-function resulted in fish showing phenotypes similar to those observed in TCS patients, and enabled a further characterization of the mechanisms underlying craniofacial malformation. Besides, we initiated the identification of potential molecular targets of treacle in zebrafish. We found that Tcof1 loss-of-function led to a decrease in the expression of cellular proliferation and craniofacial development. Together, results presented here strongly suggest that it is possible to achieve fish with TCS-like phenotype by knocking down the expression of the TCOF1 ortholog in zebrafish. This experimental condition may facilitate the study of the disease etiology during embryonic development.

  4. Fishing the molecular bases of Treacher Collins syndrome.

    Directory of Open Access Journals (Sweden)

    Andrea M J Weiner

    Full Text Available Treacher Collins syndrome (TCS is an autosomal dominant disorder of craniofacial development, and mutations in the TCOF1 gene are responsible for over 90% of TCS cases. The knowledge about the molecular mechanisms responsible for this syndrome is relatively scant, probably due to the difficulty of reproducing the pathology in experimental animals. Zebrafish is an emerging model for human disease studies, and we therefore assessed it as a model for studying TCS. We identified in silico the putative zebrafish TCOF1 ortholog and cloned the corresponding cDNA. The derived polypeptide shares the main structural domains found in mammals and amphibians. Tcof1 expression is restricted to the anterior-most regions of zebrafish developing embryos, similar to what happens in mouse embryos. Tcof1 loss-of-function resulted in fish showing phenotypes similar to those observed in TCS patients, and enabled a further characterization of the mechanisms underlying craniofacial malformation. Besides, we initiated the identification of potential molecular targets of treacle in zebrafish. We found that Tcof1 loss-of-function led to a decrease in the expression of cellular proliferation and craniofacial development. Together, results presented here strongly suggest that it is possible to achieve fish with TCS-like phenotype by knocking down the expression of the TCOF1 ortholog in zebrafish. This experimental condition may facilitate the study of the disease etiology during embryonic development.

  5. PET-based molecular nuclear neuro-imaging

    International Nuclear Information System (INIS)

    Molecular nuclear neuro-imaging in CNS drug discovery and development can be divided into four categories that are clearly inter-related. (1) Neuroreceptor mapping to examine the involvement of specific neurotransmitter system in CNS diseases, drug occupancy characteristics and perhaps examine mechanisms of action;(2) Structural and spectroscopic imaging to examine morphological changes and their consequences;(3) Metabolic mapping to provide evidence of central activity and CNS fingerprinting the neuroanatomy of drug effects;(4) Functional mapping to examine disease-drug interactions. In addition, targeted delivery of therapeutic agents could be achieved by modifying stem cells to release specific drugs at the site of transplantation('stem cell pharmacology'). Future exploitation of stem cell biology, including enhanced release of therapeutic factors through genetic stem cell engineering might thus constitute promising pharmaceutical approaches to treating diseases of the nervous system. With continued improvements in instrumentation, identification of better imaging probes by innovative chemistry, molecular nuclear neuro-imaging promise to play increasingly important roles in disease diagnosis and therapy

  6. Quantum-dots-encoded-microbeads based molecularly imprinted polymer.

    Science.gov (United States)

    Liu, Yixi; Liu, Le; He, Yonghong; He, Qinghua; Ma, Hui

    2016-03-15

    Quantum dots encoded microbeads have various advantages such as large surface area, superb optical properties and the ability of multiplexing. Molecularly imprinted polymer that can mimic the natural recognition entities has high affinity and selectivity for the specific analyte. Here, the concept of utilizing the quantum dots encoded microbeads as the supporting material and the polydopamine as the functional monomer to form the core-shell molecular imprinted polymer was proposed for the first time. The resulted imprinted polymer can provide various merits: polymerization can complete in aqueous environment; fabrication procedure is facile and universal; the obvious economic advantage; the thickness of the imprinting layer is highly controllable; polydopamine coating can improve the biocompatibility of the quantum dot encoded microbeads. The rabbit IgG binding and flow cytometer experiment result showed the distinct advantages of this strategy: cost-saving, facile and fast preparation procedure. Most importantly, the ability for the multichannel detection, which makes the imprinted polydopamine modified encoded-beads very attractive in protein pre-concentration, recognition, separation and biosensing. PMID:26520251

  7. Comparison of passive transfer of immunity in neonatal dairy calves fed colostrum or bovine serum-based colostrum replacement and colostrum supplement products

    Science.gov (United States)

    Poulsen, Keith P.; Foley, Andrea L.; Collins, Michael T.; McGuirk, Sheila M.

    2011-01-01

    Objective To compare serum total protein (sTP) and serum IgG (sIgG) concentrations in neonatal calves administered colostrum or a bovine serum-based colostrum replacement (CR) product followed by a bovine serum-based colostrum supplement (CS) product. Design Randomized controlled clinical trial. Animals 18 Jersey and 269 Holstein neonatal heifer calves. Procedures 141 calves were given 4 L of colostrum in 1 or 2 feedings (first or only feeding was provided ≤ 2 hours after birth; when applicable, a second feeding was provided between 2 and 12 hours after birth). Other calves (n = 146) were fed 2 L of a CR product ≤ 2 hours after birth and then 2 L of a CS product between 2 and 12 hours after birth. Concentrations of sTP and sIgG were measured 1 to 7 days after birth. Data from cohorts on individual farms and for all farms were analyzed. Results Mean sTP and sIgG concentrations differed significantly between feeding groups. In calves fed colostrum and calves fed CR and CS products, mean ± SD sTP concentration was 5.58 ± 0.67 g/dL and 5.26 ± 0.54 g/dL, respectively, and mean sIgG concentration was 1,868 ± 854 mg/dL and 1,320 ± 620 mg/dL, respectively. The percentage of calves that had failure of passive transfer of immunity (ie, sIgG concentrations < 1,000 mg/dL) was not significantly different between groups. Conclusions and Clinical Relevance Results suggested that sequential feeding of bovine serum-based CR and CS products to neonatal calves is an alternative to feeding colostrum for achieving passive transfer of immunity. PMID:20946083

  8. Product Platform Replacements

    DEFF Research Database (Denmark)

    Sköld, Martin; Karlsson, Christer

    2012-01-01

    shed light on this unexplored and growing managerial concern, the purpose of this explorative study is to identify operational challenges to management when product platforms are replaced. Design/methodology/approach – The study uses a longitudinal field-study approach. Two companies, Gamma and Omega......Purpose – It is argued in this article that too little is known about product platforms and how to deal with them from a manager's point of view. Specifically, little information exists regarding when old established platforms are replaced by new generations in R&D and production environments. To...... distinguishing between platform replacement “height” and “width”. Seven groups of managerial measures for dealing with the issues are recommended. Originality/value – The study aims to contribute to the existing literature by taking a managers' perspective of product platform development. Its specific...

  9. 基于概念置换的大数据定义研究%Study on the Definitions of Big Data Based on the Concept Replacement

    Institute of Scientific and Technical Information of China (English)

    李天柱; 王圣慧; 马佳

    2015-01-01

    In the current researches about big data,the crisis of definition disorder emerges.The poor big data definitions, neither because of vague nor because of inconsistency,would affect the further researches of big data in related areas. Based on the literature review,this study then brings forward a strict,clarified and broadly -accepted definition of big data by the concept replacement method in analytic philosophy.The fair concept of big data can make the follow -up researches easier and more workable.In the end,this study discusses the application prospect of the definition of big data by case studies in enterprise technological innovation.%目前大数据研究领域正面临概念危机,定义的模糊不清和互换性较差将影响该领域研究的深入进行。在文献回顾的基础上,运用分析哲学中的概念置换方法提出一个严格、清晰且普适性较好的大数据定义,基于这个公允定义,一系列后续问题的研究变得简易可行了。进一步以企业技术创新管理为例研究了该定义的应用前景。

  10. Analysis of Connectivity in Diffusion-Based Molecular Nano Communication Networks

    OpenAIRE

    Fereidouni, Arash

    2013-01-01

    ABSTRACT: A nanonetwork is an interconnection of nano devices that are made up of nano-scale components. Several approaches for designing and implementing nanonetworks have been presented in recent years. Diffusion-based molecular communication is one of these approaches that use molecules as means of transmitting information in network. In diffusion-based molecular communication, molecules or particles diffuse in an aqueous environment under Fick’s laws of diffusion to move from transmitter ...

  11. Electronic Transport Properties of a Naphthopyran-Based Optical Molecular Switch:an ab initio Study

    Institute of Scientific and Technical Information of China (English)

    XIA Cai-Juan; LIU De-Sheng; ZHANG Ying-Tang

    2011-01-01

    The electronic transport properties of a. Naphthopyran-based molecular optical switch are investigated by using the nonequilibrium Green's Function formalism combined with first-principles density functional theory. The molecule that comprises the switch can convert between its open and closed forms upon photoexcitation. Theoretical results show that the current through the open form is significantly larger than that through the closed form, which is different from other optical switches based on ring-opening reactions of the molecular bridge. The maximum on-off ratio (about 90) can be obtained at 1.4 V. The physical origin of the switching behavior is interpreted based on the spatial distributions of molecular orbitals and the HOMO-LUMO gap. Our result shows that the naphthopyran-based molecule is a good candidate for optical molecular switches and will be useful in the near future.%@@ ronic transport properties of a naphthopyran-based molecular optical switch are investigated by using the nonequilibrium Green's function formalism combined with first-principles density functional theory.The molecule that comprises the switch can convert between its open and closed forms upon photoexcitation.Theoretical results show that the current through the open form is significantly larger than that through the closed form,which is different from other optical switches based on ring-opening reactions of the molecular bridge.The maximum on-off ratio(about 90)can be obtained at 1.4 V.The physical origin of the switching behavior is interpreted based on the spatial distributions of molecular orbitals and the HOMO-LUMO gap.Our result shows that the naphthopyran-based molecule is a good candidate for optical molecular switches and will be useful in the near future.

  12. Genetic diversity analysis of common beans based on molecular markers

    Directory of Open Access Journals (Sweden)

    Homar R. Gill-Langarica

    2011-01-01

    Full Text Available A core collection of the common bean (Phaseolus vulgaris L., representing genetic diversity in the entire Mexican holding, is kept at the INIFAP (Instituto Nacional de Investigaciones Forestales, Agricolas y Pecuarias, Mexico Germplasm Bank. After evaluation, the genetic structure of this collection (200 accessions was compared with that of landraces from the states of Oaxaca, Chiapas and Veracruz (10 genotypes from each, as well as a further 10 cultivars, by means of four amplified fragment length polymorphisms (AFLP +3/+3 primer combinations and seven simple sequence repeats (SSR loci, in order to define genetic diversity, variability and mutual relationships. Data underwent cluster (UPGMA and molecular variance (AMOVA analyses. AFLP analysis produced 530 bands (88.5% polymorphic while SSR primers amplified 174 alleles, all polymorphic (8.2 alleles per locus. AFLP indicated that the highest genetic diversity was to be found in ten commercial-seed classes from two major groups of accessions from Central Mexico and Chiapas, which seems to be an important center of diversity in the south. A third group included genotypes from Nueva Granada, Mesoamerica, Jalisco and Durango races. Here, SSR analysis indicated a reduced number of shared haplotypes among accessions, whereas the highest genetic components of AMOVA variation were found within accessions. Genetic diversity observed in the common-bean core collection represents an important sample of the total Phaseolus genetic variability at the main Germplasm Bank of INIFAP. Molecular marker strategies could contribute to a better understanding of the genetic structure of the core collection as well as to its improvement and validation.

  13. Genetic diversity analysis of common beans based on molecular markers.

    Science.gov (United States)

    Gill-Langarica, Homar R; Muruaga-Martínez, José S; Vargas-Vázquez, M L Patricia; Rosales-Serna, Rigoberto; Mayek-Pérez, Netzahualcoyotl

    2011-10-01

    A core collection of the common bean (Phaseolus vulgaris L.), representing genetic diversity in the entire Mexican holding, is kept at the INIFAP (Instituto Nacional de Investigaciones Forestales, Agricolas y Pecuarias, Mexico) Germplasm Bank. After evaluation, the genetic structure of this collection (200 accessions) was compared with that of landraces from the states of Oaxaca, Chiapas and Veracruz (10 genotypes from each), as well as a further 10 cultivars, by means of four amplified fragment length polymorphisms (AFLP) +3/+3 primer combinations and seven simple sequence repeats (SSR) loci, in order to define genetic diversity, variability and mutual relationships. Data underwent cluster (UPGMA) and molecular variance (AMOVA) analyses. AFLP analysis produced 530 bands (88.5% polymorphic) while SSR primers amplified 174 alleles, all polymorphic (8.2 alleles per locus). AFLP indicated that the highest genetic diversity was to be found in ten commercial-seed classes from two major groups of accessions from Central Mexico and Chiapas, which seems to be an important center of diversity in the south. A third group included genotypes from Nueva Granada, Mesoamerica, Jalisco and Durango races. Here, SSR analysis indicated a reduced number of shared haplotypes among accessions, whereas the highest genetic components of AMOVA variation were found within accessions. Genetic diversity observed in the common-bean core collection represents an important sample of the total Phaseolus genetic variability at the main Germplasm Bank of INIFAP. Molecular marker strategies could contribute to a better understanding of the genetic structure of the core collection as well as to its improvement and validation.

  14. Clinicopathological and Molecular Histochemical Review of Skull Base Metastasis from Differentiated Thyroid Carcinoma

    International Nuclear Information System (INIS)

    Skull base metastasis from differentiated thyroid carcinoma including follicular thyroid carcinoma (FTC) and papillary thyroid carcinoma (PTC) is a rare clinical entity. Eighteen FTC cases and 10 PTC cases showing skull base metastasis have been reported. The most common symptom of skull base metastasis from FTC and PTC is cranial nerve dysfunction. Bone destruction and local invasion to the surrounding soft tissues are common on radiological imaging. Skull base metastases can be the initial clinical presentation of FTC and PTC in the presence of silent primary sites. The possibility of skull base metastasis from FTC and PTC should be considered in patients with the clinical symptoms of cranial nerve dysfunction and radiological findings of bone destruction. A variety of genetic alterations in thyroid tumors have been identified to have a fundamental role in their tumorigenesis. Molecular histochemical studies are useful for elucidating the histopathological features of thyroid carcinoma. Recent molecular findings may provide novel molecular-based treatment strategies for thyroid carcinoma

  15. SYNERGISTIC WOOD PRESERVATIVES FOR REPLACEMENT OF CCA

    Science.gov (United States)

    The objective of this project was to evaluate the potential synergistic combinations of environmentally-safe biocides as wood preservatives. These wood preservatives could be potential replacements for the heavy-metal based CCA.Didecyldimethylammonium chloride [DDAC] was...

  16. Tip-induced gating of molecular levels in carbene-based junctions.

    Science.gov (United States)

    Foti, Giuseppe; Vázquez, Héctor

    2016-03-29

    We study the conductance of N-heterocyclic carbene-based (NHC) molecules on gold by means of first-principles calculations based on density-functional theory and non-equilibrium Green's functions. We consider several tip structures and find a strong dependence of the position of the NHC molecular levels with the atomistic structure of the tip. The position of the lowest unoccupied molecular orbital (LUMO) can change by almost 0.8 eV with tip shape. Through an analysis of the net charge transfer, electron redistribution and work function for each tip structure, we rationalize the LUMO shifts in terms of the sum of the work function and the maximum electrostatic potential arising from charge rearrangement. These differences in the LUMO position, effectively gating the molecular levels, result in large conductance variations. These findings open the way to modulating the conductance of NHC-based molecular circuits through the controlled design of the tip atomistic structure. PMID:26891059

  17. A new graph-based molecular descriptor using the canonical representation of the molecule.

    Science.gov (United States)

    Hentabli, Hamza; Saeed, Faisal; Abdo, Ammar; Salim, Naomie

    2014-01-01

    Molecular similarity is a pervasive concept in drug design. The basic idea underlying molecular similarity is the similar property principle, which states that structurally similar molecules will exhibit similar physicochemical and biological properties. In this paper, a new graph-based molecular descriptor (GBMD) is introduced. The GBMD is a new method of obtaining a rough description of 2D molecular structure in textual form based on the canonical representations of the molecule outline shape and it allows rigorous structure specification using small and natural grammars. Simulated virtual screening experiments with the MDDR database show clearly the superiority of the graph-based descriptor compared to many standard descriptors (ALOGP, MACCS, EPFP4, CDKFP, PCFP, and SMILE) using the Tanimoto coefficient (TAN) and the basic local alignment search tool (BLAST) when searches were carried. PMID:25140330

  18. A New Graph-Based Molecular Descriptor Using the Canonical Representation of the Molecule

    Directory of Open Access Journals (Sweden)

    Hamza Hentabli

    2014-01-01

    Full Text Available Molecular similarity is a pervasive concept in drug design. The basic idea underlying molecular similarity is the similar property principle, which states that structurally similar molecules will exhibit similar physicochemical and biological properties. In this paper, a new graph-based molecular descriptor (GBMD is introduced. The GBMD is a new method of obtaining a rough description of 2D molecular structure in textual form based on the canonical representations of the molecule outline shape and it allows rigorous structure specification using small and natural grammars. Simulated virtual screening experiments with the MDDR database show clearly the superiority of the graph-based descriptor compared to many standard descriptors (ALOGP, MACCS, EPFP4, CDKFP, PCFP, and SMILE using the Tanimoto coefficient (TAN and the basic local alignment search tool (BLAST when searches were carried.

  19. Replacing a Missing Tooth

    Science.gov (United States)

    ... the extra bulk and removable nature of the partial denture and report that it feels unnatural. This type of prosthesis is best as a temporary replacement as described above. The second option in a patient without a bone graft is a fixed bridge. The missing tooth is restored with an ...

  20. Comparison of photovoltaic devices based on MEH-PPV with various molecular weights

    Institute of Scientific and Technical Information of China (English)

    KANG Bonan; WANG Liduo; YANG Yong; QIU Yong

    2004-01-01

    Polymer photovoltaic devices based on poly (2- methoxy-5-(2′-ethyl-hexyloxy)-1,4-phenylene vinylene) (MEH- PPV) with three weight-average molecular weights (Mw) have been fabricated with the device structure of ITO/PEDOT/ MEH-PPV/Ca/Ag, and the effect of the molecular weight on photovoltaic properties has been investigated. The experimental results show that the high molecular weight of MEH- PPV leads to low series resistance (Rs) and high short-circuit current. The low molecular weight of MEH-PPV leads to high shunt resistance (Rsh) and high open-circuit voltage. When the molecular weight is 6×105, the highest power conversion efficiency was observed.

  1. Tetracycline selective electrode based on molecularly imprinted polymer particles

    Institute of Scientific and Technical Information of China (English)

    Zhi Yong Guo; Pan Pan Gai; Jing Duan; Hui Na Zhang; Sui Wang

    2010-01-01

    Tetracycline selective electrode using molecularly imprinted polymer particles as quasi-ionophore was constructed the first time,and its performance was carefully characterized.Due to the specific recognition of tetracycline by the particles,the selectivity coefficients for routine interferences were less than 10-4.Benefited from the absence of tetracycline in the sensitive membrane and the optimized composition of the inner filling solution,the limit of detection of the electrode was reduced to about 2.5 × 10-8 mol/L.It exhibited a good electrode slope 57.6 mV/decade near the theoretical Nernstian one,with a wide linear working range from6.0 × 10-8 to 1.0 × 10-3 mol/L.The fabricated electrode should be used in pH 2-4,response time of which was less than 200 s when the concentration of tetracycline was higher than 1.0 × 10-6 mol/L and no more than 30 min at the concentration of1.0 × 10-8 mol/L.

  2. Descifrando las bases moleculares de la resistencia cuantitativa

    Directory of Open Access Journals (Sweden)

    Lopez Camilo

    2011-08-01

    Full Text Available Uno de los factores mas importantes que afectan los cultivos son las enfermedades ocasionadas por los patógenos. La resistencia vegetal ha sido clásicamente dividida en dos tipos: i competa, vertical o cualitativa que es gobernada por un solo gen y ii incompleta, horizontal o cuantitativa la cual es gobernada por varios genes. Aunque la resistencia cuantitativa provee resistencia de amplio espectro y es durable, los mecanismo moleculares subyacentes no han sido estudiados en detalle. En esta revisión se propone un modelo basado en la co-localización de genes similares a los clásicos genes de resistencia cualitativa con QTLs (Quantitative Trait Loci para explicar el mecanismo involucrado en el reconocimiento del patógeno durante la resistencia cuantitativa. Además se presenta información acerca del progreso obtenido en los últimos tres años para entender este tipo de resistencia, que culminó con la clonación de varios genes asociados a la resistencia cuantitativa. En conjunto, estos datos proveen nuevas luces sobre la naturaleza genética de este tipo de resistencia y de cómo puede ser empleada en programas de mejoramiento genético.

  3. Polyphosphazene Based Star-Branched and Dendritic Molecular Brushes

    Science.gov (United States)

    Henke, Helena; Posch, Sandra; Brüggemann, Oliver; Teasdale, Ian

    2016-01-01

    A new synthetic procedure is described for the preparation of poly(organo)phosphazenes with star-branched and star dendritic molecular brush type structures, thus describing the first time it has been possible to prepare controlled, highly branched architectures for this type of polymer. Furthermore, as a result of the extremely high-arm density generated by the phosphazene repeat unit, the second-generation structures represent quite unique architectures for any type of polymer. Using two relativity straight forward iterative syntheses it is possible to prepare globular highly branched polymers with up to 30 000 functional end groups, while keeping relatively narrow polydispersities (1.2–1.6). Phosphine mediated polymerization of chlorophosphoranimine is first used to prepare three-arm star polymers. Subsequent substitution with diphenylphosphine moieties gives poly(organo)phosphazenes to function as multifunctional macroinitiators for the growth of a second generation of polyphosphazene arms. Macrosubstitution with Jeffamine oligomers gives a series of large, water soluble branched macromolecules with high-arm density and hydrodynamic diameters between 10 and 70 nm. PMID:27027404

  4. Molecular and biomolecular-based nanomaterials: Tubulin and taxol as molecular constituents

    Science.gov (United States)

    Castro Carmona, Javier Servando

    The new field of protein-based nano-technology takes advantage of the complex interactions between proteins to form unique structures with properties that cannot be achieved with traditional components. Microtubules (MTs), self assembled proteinaceous hollow filaments, offer promise in the development of MT-based nano-systems. The compelling need for the controlled assembly of 3D MT arrays is the fundamental motivation for the first part of this research. We report on the morphology of MTs grown in a crowded environment in the form of high viscosity fluids containing agarose and a novel process that enables the assembly of MTs supported by gel-based 3D scaffolds. Our research on MTs and their interaction with other molecules lead us to discover extraordinary spherulitic structures that changed the course of the project. The novel subject situate us into a complicated dilemma that question the nature of MT asters reported in experiments carried out in cells. The second part of this research is focused in the crystallization of Taxol, a MT stabilizing molecule used as anti-cancer drug. It was confirmed via fluorescent and differential interference contrast microscopy that Taxol crystals can be decorated with fluorescent proteins and fluorochromes without perturbing their morphology. We used theoretical calculations to further investigate Taxol-fluorescent agent interactions. Furthermore, the crystallization of Taxol was studied in pure water, aqueous solutions containing tubulin proteins and tubulin-containing agarose gels. We demonstrated that tubulin is able to heterogeneously nucleate Taxol spherulites. To explain the formation of tubulin-Taxol nuclei a new, secondary Taxol-binding site within the tubulin heterodimer is suggested. Results presented in this work are important for in vivo and in vitro microtubule studies due to the possibility of mistaking these Taxol spherulites for microtubule asters. Thus, we are confirming the need for careful interpretation of

  5. Report of the workshop on accelerator-based atomic and molecular science

    International Nuclear Information System (INIS)

    This Workshop, held in New London, NH on July 27-30, 1980, had a registration of 43, representing an estimated one-third of all principal investigators in the United States in this research subfield. The workshop was organized into 5 working groups for the purpose of (1) identifying some vital physics problems which experimental and theoretical atomic and molecular science can address with current and projected techniques; (2) establishing facilities and equipment needs required to realize solutions to these problems; (3) formulating suggestions for a coherent national policy concerning this discipline; (4) assessing and projecting the manpower situation; and (5) evaluating the relations of this interdisciplinary science to other fields. Recommedations deal with equipment and operating costs for small accelerator laboratories, especially at universities; instrumentation of ion beam lines dedicated to atomic and molecular science at some large accelerators; development of low-velocity, high charge-state ion sources; synchrotron light sources; improvement or replacement of tandem van de Graaff accelerators; high-energy beam lines for atomic physics; the needs for postdoctoral support in this subfield; new accelerator development; need for representatives from atomic and molecular science on program committees for large national accelerator facilities; and the contributions the field can make to applied physics problems

  6. A communication theoretical analysis of FRET-based mobile ad hoc molecular nanonetworks.

    Science.gov (United States)

    Kuscu, Murat; Akan, Ozgur B

    2014-09-01

    Nanonetworks refer to a group of nanosized machines with very basic operational capabilities communicating to each other in order to accomplish more complex tasks such as in-body drug delivery, or chemical defense. Realizing reliable and high-rate communication between these nanomachines is a fundamental problem for the practicality of these nanonetworks. Recently, we have proposed a molecular communication method based on Förster Resonance Energy Transfer (FRET) which is a nonradiative excited state energy transfer phenomenon observed among fluorescent molecules, i.e., fluorophores. We have modeled the FRET-based communication channel considering the fluorophores as single-molecular immobile nanomachines, and shown its reliability at high rates, and practicality at the current stage of nanotechnology. In this study, for the first time in the literature, we investigate the network of mobile nanomachines communicating through FRET. We introduce two novel mobile molecular nanonetworks: FRET-based mobile molecular sensor/actor nanonetwork (FRET-MSAN) which is a distributed system of mobile fluorophores acting as sensor or actor node; and FRET-based mobile ad hoc molecular nanonetwork (FRET-MAMNET) which consists of fluorophore-based nanotransmitter, nanoreceivers and nanorelays. We model the single message propagation based on birth-death processes with continuous time Markov chains. We evaluate the performance of FRET-MSAN and FRET-MAMNET in terms of successful transmission probability and mean extinction time of the messages, system throughput, channel capacity and achievable communication rates. PMID:25014963

  7. Molecular Design of Benzodithiophene-Based Organic Photovoltaic Materials.

    Science.gov (United States)

    Yao, Huifeng; Ye, Long; Zhang, Hao; Li, Sunsun; Zhang, Shaoqing; Hou, Jianhui

    2016-06-22

    Advances in the design and application of highly efficient conjugated polymers and small molecules over the past years have enabled the rapid progress in the development of organic photovoltaic (OPV) technology as a promising alternative to conventional solar cells. Among the numerous OPV materials, benzodithiophene (BDT)-based polymers and small molecules have come to the fore in achieving outstanding power conversion efficiency (PCE) and breaking 10% efficiency barrier in the single junction OPV devices. Remarkably, the OPV device featured by BDT-based polymer has recently demonstrated an impressive PCE of 11.21%, indicating the great potential of this class of materials in commercial photovoltaic applications. In this review, we offered an overview of the organic photovoltaic materials based on BDT from the aspects of backbones, functional groups, alkyl chains, and device performance, trying to provide a guideline about the structure-performance relationship. We believe more exciting BDT-based photovoltaic materials and devices will be developed in the near future.

  8. Foraging on the potential energy surface: A swarm intelligence-based optimizer for molecular geometry

    Science.gov (United States)

    Wehmeyer, Christoph; Falk von Rudorff, Guido; Wolf, Sebastian; Kabbe, Gabriel; Schärf, Daniel; Kühne, Thomas D.; Sebastiani, Daniel

    2012-11-01

    We present a stochastic, swarm intelligence-based optimization algorithm for the prediction of global minima on potential energy surfaces of molecular cluster structures. Our optimization approach is a modification of the artificial bee colony (ABC) algorithm which is inspired by the foraging behavior of honey bees. We apply our modified ABC algorithm to the problem of global geometry optimization of molecular cluster structures and show its performance for clusters with 2-57 particles and different interatomic interaction potentials.

  9. Molecular phylogeny of Toxoplasmatinae: comparison between inferences based on mitochondrial and apicoplast genetic sequences

    OpenAIRE

    Michelle Klein Sercundes; Samantha Yuri Oshiro Branco Valadas; Lara Borges Keid; Tricia Maria Ferreira Souza Oliveira; Helena Lage Ferreira; Ricardo Wagner Almeida Vitor; Fábio Gregori; Rodrigo Martins Soares

    2016-01-01

    Abstract Phylogenies within Toxoplasmatinae have been widely investigated with different molecular markers. Here, we studied molecular phylogenies of the Toxoplasmatinae subfamily based on apicoplast and mitochondrial genes. Partial sequences of apicoplast genes coding for caseinolytic protease (clpC) and beta subunit of RNA polymerase (rpoB), and mitochondrial gene coding for cytochrome B (cytB) were analyzed. Laboratory-adapted strains of the closely related parasites Sarcocystis falcatula ...

  10. Renal Replacement Therapy

    OpenAIRE

    Zaccaria Ricci; Stefano Romagnoli; Claudio Ronco

    2016-01-01

    During the last few years, due to medical and surgical evolution, patients with increasingly severe diseases causing multiorgan dysfunction are frequently admitted to intensive care units. Therapeutic options, when organ failure occurs, are frequently nonspecific and mostly directed towards supporting vital function. In these scenarios, the kidneys are almost always involved and, therefore, renal replacement therapies have become a common routine practice in critically ill patients with acute...

  11. Molecular Similarity Based on Super-Ball Algorithm

    Institute of Scientific and Technical Information of China (English)

    GUO; Ming

    2001-01-01

    [1]Basak S. C. , Grunwald G. D. , J. Chem. Inf. Comput. Sci. , 35(3), 366(1995)[2]YANG Jia-An, XU Lu, Chemical Journal of Chinese University, 18(6): 880(1997)[3]YAO Jian-Hua, YUAN Shen-Gang, CHEN Hai-Feng et al. , Computers and Applied Chemistry, 16(2):97(1999)[4]Basak S. C. , Bertelsen S. , Grunwald G. D. , J. Chem. Inf. Comput. Sci. , 34(2), 270(1994)[5]Kier L. B. , Hall L. H. , Molecular Connectivity in Chemistry and Drug Researches, Academic Press, New York,175(1976)[6]Martin Y. C., Translated by WANG Er-Hua, Quantitative Drug Design, People Health press, Beijing, 296(1983)[7]Basak S. C, Harriss D. K. , Magnuson V. R. , J. Pharm. , Sci. , 73, 429(1984)[8]Wiener H. , J. Am. Chem. Soc. , 69, 17(1947)[9]Balaban A. T. , Chem. Phys. Lett., 89, 399(1982)[10]XU Lu, The Methods of Chemometrics, Science Press, Beijing, 287(1995)[11]Balaban A. T. , Ciubotariu D. J. , Medeleanu M. , J. Chem. Inf. Comput. Sci. , 31, 517(1991)[12]Hosoya H. , Bull. Chem. Soc. Jpn. , 44, 2 332(1971)[13]Devillers J. , Chambon P. , Zakarya D. et al. , Chemosphere, 15(8), 993(1996)[14]HUANG Guo-Qing, WANG Xiao-Dong, WANG Lian-Sheng, Progress of Organic Pollution chemistry, Chemical Industry Press, Beijing, 141(1998)[15]YAO Yu-Yuan, XU Lu, YUAN Xiu-Shun, Acta Chimica Simica, 51: 1 041(1993)[16]Stouch T. R. , Jurs P. C. , J. Chem. Inf. Comput. Sci. , 26(1), 4(1986)[17]Filimonov D. , Poroikov V. , Borodina Y. et al. , J. Chem. Inf. Comput. Sci. , 39(4), 666(1999)

  12. Renal Replacement Therapy.

    Science.gov (United States)

    Ricci, Zaccaria; Romagnoli, Stefano; Ronco, Claudio

    2016-01-01

    During the last few years, due to medical and surgical evolution, patients with increasingly severe diseases causing multiorgan dysfunction are frequently admitted to intensive care units. Therapeutic options, when organ failure occurs, are frequently nonspecific and mostly directed towards supporting vital function. In these scenarios, the kidneys are almost always involved and, therefore, renal replacement therapies have become a common routine practice in critically ill patients with acute kidney injury. Recent technological improvement has led to the production of safe, versatile and efficient dialysis machines. In addition, emerging evidence may allow better individualization of treatment with tailored prescription depending on the patients' clinical picture (e.g. sepsis, fluid overload, pediatric). The aim of the present review is to give a general overview of current practice in renal replacement therapies for critically ill patients. The main clinical aspects, including dose prescription, modality of dialysis delivery, anticoagulation strategies and timing will be addressed. In addition, some technical issues on physical principles governing blood purification, filters characteristics, and vascular access, will be covered. Finally, a section on current standard nomenclature of renal replacement therapy is devoted to clarify the "Tower of Babel" of critical care nephrology. PMID:26918174

  13. Knowledge-Based Optimization of Molecular Geometries Using Crystal Structures.

    Science.gov (United States)

    Cole, Jason C; Groom, Colin R; Korb, Oliver; McCabe, Patrick; Shields, Gregory P

    2016-04-25

    This paper describes a novel way to use the structural information contained in the Cambridge Structural Database (CSD) to drive geometry optimization of organic molecules. We describe how CSD structural information is transformed into objective functions for gradient-based optimization to provide good quality geometries for a large variety of organic molecules. Performance is assessed by minimizing different sets of organic molecules reporting RMSD movements for bond lengths, valence angles, torsion angles, and heavy atom positions. PMID:26977906

  14. Molecular bases of circadian rhythmicity in renal physiology and pathology

    OpenAIRE

    Bonny, Olivier; Vinciguerra, Manlio; Gumz, Michelle L.; Mazzoccoli, Gianluigi

    2013-01-01

    The physiological processes that maintain body homeostasis oscillate during the day. Diurnal changes characterize kidney functions, comprising regulation of hydro-electrolytic and acid-base balance, reabsorption of small solutes and hormone production. Renal physiology is characterized by 24-h periodicity and contributes to circadian variability of blood pressure levels, related as well to nychthemeral changes of sodium sensitivity, physical activity, vascular tone, autonomic function and neu...

  15. Molecular Engineering of Technetium and Rhenium Based Radiopharmaceuticals

    International Nuclear Information System (INIS)

    The research was based on the observation that despite the extraordinarily rich coordination chemistry of technetium and rhenium and several notable successes in reagent design, the extensive investigations by numerous research groups on a variety of N2S2 and N3S donor type ligands and on HYNIC have revealed that the chemistries of these ligands with Tc and Re are rather complex, giving rise to considerable difficulties in the development of reliable procedures for the development of radiopharmaceutical reagents

  16. iBarcode.org: web-based molecular biodiversity analysis

    OpenAIRE

    Hajibabaei Mehrdad; Singer Gregory AC

    2009-01-01

    Abstract Background DNA sequences have become a primary source of information in biodiversity analysis. For example, short standardized species-specific genomic regions, DNA barcodes, are being used as a global standard for species identification and biodiversity studies. Most DNA barcodes are being generated by laboratories that have an expertise in DNA sequencing but not in bioinformatics data analysis. Therefore, we have developed a web-based suite of tools to help the DNA barcode research...

  17. TARGET-ORIENTED GENERIC FINGERPRINT-BASED MOLECULAR REPRESENTATION

    OpenAIRE

    Petr Skoda; David Hoksza

    2014-01-01

    The screening of chemical libraries is an important step in the drug discovery process. The existing chemical libraries contain up to millions of compounds. As the screening at such scale is expensive, the virtual screening is often utilized. There exist several variants of virtual screening and ligand-based virtual screening is one of them. It utilizes the similarity of screened chemical compounds to known compounds. Besides the employed similarity measure, another aspect grea...

  18. DNA Based Carbon Nanotube Porphyrin Nanohybrids Molecular Recognization and Regeneration

    OpenAIRE

    Riccitelli, Molly M; Zhang, Hanyu; Choi, Jong Hyun

    2013-01-01

    In the search to improve solar cells, scientists are exploring new materials that will provide better current transfer. One material that has emerged as a strong contender is the single walled carbon nanotube (SWNT). Current DNA-SWNT based films combined with chromophores have poor operational lifetimes compared to commercial solar cells. Once exposed to light the chromophore begins to degrade, eventually rendering the solar cell unusable. To solve this problem, we used a method involving mul...

  19. The formation of ZnO-based coatings from solutions containing high-molecular polyvinylpyrrolidone

    Science.gov (United States)

    Evstrop'ev, S. K.; Soshnikov, I. P.; Khrebtov, A. I.

    2016-05-01

    A method for deposition of transparent nanosize ZnO-based coatings on the glass surface from solutions containing high-molecular polyvinylpyrrolidone is described. The method can be used to form transparent homogeneous coatings based on ZnO with an increased energy gap width. It does not require any intricate technological equipment.

  20. TARGET-ORIENTED GENERIC FINGERPRINT-BASED MOLECULAR REPRESENTATION

    Directory of Open Access Journals (Sweden)

    Petr Skoda

    2014-12-01

    Full Text Available The screening of chemical libraries is an important step in the drug discovery process. The existing chemical libraries contain up to millions of compounds. As the screening at such scale is expensive, the virtual screening is often utilized. There exist several variants of virtual screening and ligand-based virtual screening is one of them. It utilizes the similarity of screened chemical compounds to known compounds. Besides the employed similarity measure, another aspect greatly influencing the performance of ligand-based virtual screening is the chosen chemical compound representation. In this paper, we introduce a fragment-based representation of chemical compounds. Our representation utilizes fragments to represent a compound where each fragment is represented by its physico-chemical descriptors. The representation is highly parametrizable, especially in the area of physico-chemical descriptors selection and application. In order to test the performance of our method, we utilized an existing framework for virtual screening benchmarking. The results show that our method is comparable to the best existing approaches and on some data sets it outperforms them.

  1. Molecular engineering of manipulated alginate-based polyurethanes.

    Science.gov (United States)

    Daemi, Hamed; Barikani, Mehdi

    2014-11-01

    The novel soluble alginate-based polyurethanes in organic solvents were synthesized by the reaction of NCO-terminated prepolymers and tributylammonium alginate (TBA-Alg) for the first time. The chemical structures of synthesized polyurethanes were characterized using FTIR, (1)H NMR and TGA. The reaction completion was confirmed by disappearing of NCO band in FTIR spectra. Furthermore, a peak at 4.71 ppm and some small peaks at a range of 4.12-4.37 ppm in the (1)H NMR of alginate-based polyurethanes were assigned to the backbone of alginate. The results of both FTIR and (1)H NMR were remarkably confirmed by TGA data. The ionic nature of polyurethane backbone not only affects on thermal properties of samples, but it also changes the chemically-bonded alginate morphology. Both polyether and polyester based non-ionic polyurethanes extended by TBA-Alg illustrated the distinct alginate, whereas those ionomers extended by alginate were appeared as the continuous systems at nanoscale. PMID:25129793

  2. Next-Generation Sequencing-Based Molecular Diagnosis of Choroideremia

    Directory of Open Access Journals (Sweden)

    Kayo Shimizu

    2015-07-01

    Full Text Available We screened patients with choroideremia using next-generation sequencing (NGS and identified a novel mutation and a known mutation in the CHM gene. One patient presented an atypical fundus appearance for choroideremia. Another patient presented macular hole retinal detachment in the left eye. The present case series shows the utility of NGS-based screening in patients with choroideremia. In addition, the presence of macular hole in 1 of the 2 patients, together with a previous report, indicated the susceptibility of patients with choroideremia to macular hole.

  3. Molecular Engineering of Technetium and Rhenium Based Radiopharmaceuticals

    Energy Technology Data Exchange (ETDEWEB)

    Zubieta, J.

    2003-06-30

    The research was based on the observation that despite the extraordinarily rich coordination chemistry of technetium and rhenium and several notable successes in reagent design, the extensive investigations by numerous research groups on a variety of N{sub 2}S{sub 2} and N{sub 3}S donor type ligands and on HYNIC have revealed that the chemistries of these ligands with Tc and Re are rather complex, giving rise to considerable difficulties in the development of reliable procedures for the development of radiopharmaceutical reagents.

  4. The influence of hormone replacement therapy on the aging-related change in cognitive performance. Analysis based on a Danish cohort study

    DEFF Research Database (Denmark)

    Løkkegaard, E; Pedersen, A T; Laursen, P;

    2002-01-01

    A maintenance and/or improvement of cognitive performance with postmenopausal hormone replacement therapy (HRT) is biological plausible. The objectives of this study were to analyze the impact of HRT on aging-related changes in cognitive performances, and to assess whether women who choose HRT have...... better cognitive performance prior to HRT....

  5. High-molecular-weight polymers for protein crystallization: poly-γ-glutamic acid-based precipitants

    International Nuclear Information System (INIS)

    High-molecular-weight poly-γ-glutamic acid-based polymers have been synthesized, tested and adopted for protein crystallization. Protein crystallization has been revolutionized by the introduction of high-throughput technologies, which have led to a speeding up of the process while simultaneously reducing the amount of protein sample necessary. Nonetheless, the chemistry dimension of protein crystallization has remained relatively undeveloped. Most crystallization screens are based on the same set of precipitants. To address this shortcoming, the development of new protein precipitants based on poly-γ-glutamic acid (PGA) polymers with different molecular-weight ranges is reported here: PGA-LM (low molecular weight) of ∼400 kDa and PGA-HM (high molecular weight) of >1000 kDa. It is also demonstrated that protein precipitants can be expanded further to polymers with much higher molecular weight than those that are currently in use. Furthermore, the modification of PGA-like polymers by covalent attachments of glucosamine substantially improved their solubility without affecting their crystallization properties. Some preliminary PGA-based screens are presented here

  6. Bio-molecular sensors based on guided mode resonance filters

    Science.gov (United States)

    Saleem, M. R.; Ali, R.; Honkanen, S.; Turunen, J.

    2016-08-01

    In this work a low surface roughness and homogenous, high refractive index, and amorphous TiO2 layer on corrugated structures of diffractive optical element is coated by Atomic Layer Deposition (ALD) for biosensors. The design of Guided Mode Resonance Filters (GMRFs) is based on refractive indices and thicknesses of the waveguide biomolecular layers. The designed spectral shifts are calculated by Fourier Modal Method (FMM) and depend on the magnitude of the variations in refractive index of the biomolecular layer on waveguide structures. Furthermore, the sensitivity of the biomolecular sensors depends on the thickness of biomolecular layer and periodicity of the structures. The waveguide structures designed for larger periods show an enhancement in the sensitivity (nm/RIU) of the biomolecular sensor at longer wavelengths. The periodicities of nanophotonic structures are varied from 300 to 500 nm in design calculations with predominance of increase in effective index of the structure to support leaky waveguide modes.

  7. Three decades of structure- and property-based molecular design

    DEFF Research Database (Denmark)

    Müller, Klaus

    2014-01-01

    . These developments were accompanied by the rise of miniaturized parallel compound property analytics which resulted in a major paradigm shift in medicinal chemistry from linear to multi-dimensional lead optimization. The rapid growth of huge collections of property data stimulated the development of various novel...... involved in this transformation process, to have been able to collaborate with, direct, guide, or simply encourage outstanding experts in various disciplines to build and further develop what has become a major pillar of modern small-molecule drug discovery. This article is an account of major events......-oriented medicinal chemistry. The exploration of oxetane is given as an example. For the sake of brevity, this account cannot detail all further developments that have taken place in each individual area of structure- and property-based drug discovery and it can only hint at important developments in other...

  8. Molecular diagnostics based on clustering dynamics of magnetic nanobeads

    DEFF Research Database (Denmark)

    Donolato, Marco; Bejhed, Rebecca S.; de la Torre, Teresa Zardán Gómez;

    2014-01-01

    or on the polymerase chain reaction (PCR) [1]. In this work we demonstrate detection of DNA coils formed from a Vibrio Cholerae DNA target at pM concentrations using a novel opto-magnetic approach exploiting the dynamic collective behavior of magnetic nanobeads. The technique relies on measurements of the light...... and isothermal rolling circle amplification from Vibrio cholerae DNA. The detection method is shown in Figure 1. MNBs which specifically bind to the micrometric sized DNA coil cannot rotate under the field action as free beads and form chains; this results in a strongly modified opto-magnetic signal. As a core...... a miniaturized version of the readout system based on the use of a commercial Blu-Ray pickup head used as a single and unique optomagnetic component. Figure 3 shows measurements on Bacillus Globigii spores detected using this novel setup. The data demonstrate fast and low-cost implementation of bacterial DNA...

  9. Highly selective molecular recognition and high throughput detection of melamine based on molecularly imprinted sol-gel film

    Energy Technology Data Exchange (ETDEWEB)

    Yu Jinghua, E-mail: cclj4ever@126.com [School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022 (China); Zhang Congcong; Dai Ping; Ge Shenguang [School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022 (China)

    2009-10-05

    Multimode reader has been generally applied in immunoassay, and in the proposed paper, the 96 well micro-plate was modified with molecularly imprinted melamine sol-gel film, based on which the highly selective and high throughput detection of melamine was achieved. Melamine was imprinted into silica sol-gel films directly using phenyltrimethoxysilane and methyltrimethoxysilane as functionalized organosilicon precursors. The binding characteristic of the imprinted film to melamine was evaluated by equilibrium binding experiments and the morphology was studied by scanning electronic microscope (SEM). Scatchard analysis was carried out to estimate the binding parameters of the imprinted film. The proposed method exhibited excellent selectivity because of specific recognition of MM by molecularly imprinted film. Under the optimum conditions, the chemiluminescence (CL) intensity had a linear relationship against the concentration of melamine over the range of 0.1-50 {mu}g mL{sup -1} with a lower detection limit of 0.02 {mu}g mL{sup -1}.

  10. Electronic shift register memory based on molecular electron-transfer reactions

    International Nuclear Information System (INIS)

    The design of a shift register memory at the molecular level is described in detail. The memory elements are based on a chain of electron-transfer molecules incorporated on a very large scale integrated (VLSI) substrate, and the information is shifted by photoinduced electron-transfer reactions. The design requirements for such a system are discussed, and several realistic strategies for synthesizing these systems are presented. The immediate advantage of such a hybrid molecular/VLSI device would arise from the possible information storage density. The prospect of considerable savings of energy per bit processed also exists. This molecular shift register memory element design solves the conceptual problems associated with integrating molecular size components with larger (micron) size features on a chip

  11. Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-Phenylbenzamide.

    Science.gov (United States)

    Ding, Wendu; Koepf, Matthieu; Koenigsmann, Christopher; Batra, Arunabh; Venkataraman, Latha; Negre, Christian F A; Brudvig, Gary W; Crabtree, Robert H; Schmuttenmaer, Charles A; Batista, Victor S

    2015-12-01

    We report a systematic computational search of molecular frameworks for intrinsic rectification of electron transport. The screening of molecular rectifiers includes 52 molecules and conformers spanning over 9 series of structural motifs. N-Phenylbenzamide is found to be a promising framework with both suitable conductance and rectification properties. A targeted screening performed on 30 additional derivatives and conformers of N-phenylbenzamide yielded enhanced rectification based on asymmetric functionalization. We demonstrate that electron-donating substituent groups that maintain an asymmetric distribution of charge in the dominant transport channel (e.g., HOMO) enhance rectification by raising the channel closer to the Fermi level. These findings are particularly valuable for the design of molecular assemblies that could ensure directionality of electron transport in a wide range of applications, from molecular electronics to catalytic reactions.

  12. Detecting Molecular Properties by Various Laser-Based Techniques

    Energy Technology Data Exchange (ETDEWEB)

    Hsin, Tse-Ming [Iowa State Univ., Ames, IA (United States)

    2007-01-01

    Four different laser-based techniques were applied to study physical and chemical characteristics of biomolecules and dye molecules. These techniques are liole burning spectroscopy, single molecule spectroscopy, time-resolved coherent anti-Stokes Raman spectroscopy and laser-induced fluorescence microscopy. Results from hole burning and single molecule spectroscopy suggested that two antenna states (C708 & C714) of photosystem I from cyanobacterium Synechocystis PCC 6803 are connected by effective energy transfer and the corresponding energy transfer time is ~6 ps. In addition, results from hole burning spectroscopy indicated that the chlorophyll dimer of the C714 state has a large distribution of the dimer geometry. Direct observation of vibrational peaks and evolution of coumarin 153 in the electronic excited state was demonstrated by using the fs/ps CARS, a variation of time-resolved coherent anti-Stokes Raman spectroscopy. In three different solvents, methanol, acetonitrile, and butanol, a vibration peak related to the stretch of the carbonyl group exhibits different relaxation dynamics. Laser-induced fluorescence microscopy, along with the biomimetic containers-liposomes, allows the measurement of the enzymatic activity of individual alkaline phosphatase from bovine intestinal mucosa without potential interferences from glass surfaces. The result showed a wide distribution of the enzyme reactivity. Protein structural variation is one of the major reasons that are responsible for this highly heterogeneous behavior.

  13. Molecular MRI based on hyper-polarized xenon

    International Nuclear Information System (INIS)

    Magnetic Resonance Imaging (MRI) has a high importance in medicine as it enables the observation of the organs inside the body without the use of radiative or invasive techniques. However it is known to suffer from poor sensitivity. To circumvent this limitation, a key solution resides in the use of hyper-polarized species. Among the entities with which we can drastically increase nuclear polarization, xenon has very specific properties through its interactions with its close environment that lead to a wide chemical shift bandwidth. The goal is thus to use it as a tracer. This PhD thesis focuses on the concept of 129Xe MRI-based sensors for the detection of biological events. In this approach, hyper-polarized xenon is vectorized to biological targets via functionalized host systems, and then localized thanks to fast dedicated MRI sequences. The conception and set-up of a spin-exchange optical pumping device is first described. Then studies about the interaction of the hyper-polarized noble gas with new cryptophanes susceptible to constitute powerful host molecules are detailed. Also the implementation of recent MRI sequences optimized for the transient character of the hyper-polarization and taking profit of the xenon in-out exchange is described. Applications of this approach for the detection of metallic ions and cellular receptors are studied. Finally, our first in vivo results on a small animal model are presented. (author)

  14. Recent advances in molecular electronics based on carbon nanotubes.

    Science.gov (United States)

    Bourgoin, Jean-Philippe; Campidelli, Stéphane; Chenevier, Pascale; Derycke, Vincent; Filoramo, Arianna; Goffman, Marcelo F

    2010-01-01

    Carbon nanotubes (CNTs) have exceptional physical properties that make them one of the most promising building blocks for future nanotechnologies. They may in particular play an important role in the development of innovative electronic devices in the fields of flexible electronics, ultra-high sensitivity sensors, high frequency electronics, opto-electronics, energy sources and nano-electromechanical systems (NEMS). Proofs of concept of several high performance devices already exist, usually at the single device level, but there remain many serious scientific issues to be solved before the viability of such routes can be evaluated. In particular, the main concern regards the controlled synthesis and positioning of nanotubes. In our opinion, truly innovative use of these nano-objects will come from: (i) the combination of some of their complementary physical properties, such as combining their electrical and mechanical properties, (ii) the combination of their properties with additional benefits coming from other molecules grafted on the nanotubes, and (iii) the use of chemically- or bio-directed self-assembly processes to allow the efficient combination of several devices into functional arrays or circuits. In this article, we outline the main issues concerning the development of carbon nanotubes based electronics applications and review our recent results in the field.

  15. Molecular Phylogenetic: Organism Taxonomy Method Based on Evolution History

    Directory of Open Access Journals (Sweden)

    N.L.P Indi Dharmayanti

    2011-03-01

    Full Text Available Phylogenetic is described as taxonomy classification of an organism based on its evolution history namely its phylogeny and as a part of systematic science that has objective to determine phylogeny of organism according to its characteristic. Phylogenetic analysis from amino acid and protein usually became important area in sequence analysis. Phylogenetic analysis can be used to follow the rapid change of a species such as virus. The phylogenetic evolution tree is a two dimensional of a species graphic that shows relationship among organisms or particularly among their gene sequences. The sequence separation are referred as taxa (singular taxon that is defined as phylogenetically distinct units on the tree. The tree consists of outer branches or leaves that represents taxa and nodes and branch represent correlation among taxa. When the nucleotide sequence from two different organism are similar, they were inferred to be descended from common ancestor. There were three methods which were used in phylogenetic, namely (1 Maximum parsimony, (2 Distance, and (3 Maximum likehoood. Those methods generally are applied to construct the evolutionary tree or the best tree for determine sequence variation in group. Every method is usually used for different analysis and data.

  16. ESOPHAGEAL REPLACEMENT IN CHILDREN

    Directory of Open Access Journals (Sweden)

    G. Giannotti

    2012-01-01

    Full Text Available Introduction: esophageal replacement in childhood, is indicated for intractable stenosis and long-gap atresia. When it is impossible to preserve the native esophagus we must create an appropriate conduit that should allow physiological oral feeding. Patients and Methods: we present two cases. The first patient, born with long gap esophageal atresia (AE, was submitted to ligation of fistula, gastrostomy and esophagostomy. When he was 1 years old came to our observation with two derivations. The radiological examination with contrast confirmed the large gap between the two oesophageal stumps. We decided to refer the patient to esophageal substitution with isoperistaltic jejunum through the posterior mediastinum. The second patient was born with AE type III and he was submitted to ligation of fistula, primary anastomosis, and 4 additional interventions of closure of recurrent fistula, esophageal resection and anti-reflux surgery. He came to our observation when he was 6 years old. The radiography showed esophageal dysmotility and dislocation of the stomach in the chest. We decided to subject the patient to esophageal replacement with stomach in toto. Results: Both patients had a good post-operative course. They began food orally in the first case in 18th day and in the second case in 7th. At follow-up after 1 year the children ate regularly, they don’t show respiratory symptoms or gastro-oesophageal reflux and they have a good growth. Conclusions: Esophageal replacement is a complex surgical procedure, which provides various options. Only a careful preoperative evaluation allows us a choice of organ to be used as esophageal substitute. The colon is the most widely used. There are other surgical options that may offer, in skilled hands, the same guarantees. Both our cases have a good long term follow-up with regular diet and weight-height growth. Our experience confirms the validity of the 2 techniques, which include preferably the use of

  17. Total ankle joint replacement.

    Science.gov (United States)

    2016-02-01

    Ankle arthritis results in a stiff and painful ankle and can be a major cause of disability. For people with end-stage ankle arthritis, arthrodesis (ankle fusion) is effective at reducing pain in the shorter term, but results in a fixed joint, and over time the loss of mobility places stress on other joints in the foot that may lead to arthritis, pain and dysfunction. Another option is to perform a total ankle joint replacement, with the aim of giving the patient a mobile and pain-free ankle. In this article we review the efficacy of this procedure, including how it compares to ankle arthrodesis, and consider the indications and complications.

  18. Biomedical wellness monitoring system based upon molecular markers

    Science.gov (United States)

    Ingram, Whitney

    2012-06-01

    We wish to assist caretakers with a sensor monitoring systems for tracking the physiological changes of homealone patients. One goal is seeking biomarkers and modern imaging sensors like stochastic optical reconstruction microscopy (STORM), which has achieved visible imaging at the nano-scale range. Imaging techniques like STORM can be combined with a fluorescent functional marker in a system to capture the early transformation signs from wellness to illness. By exploiting both microscopic knowledge of genetic pre-disposition and the macroscopic influence of epigenetic factors we hope to target these changes remotely. We adopt dual spectral infrared imaging for blind source separation (BSS) to detect angiogenesis changes and use laser speckle imaging for hypertension blood flow monitoring. Our design hypothesis for the monitoring system is guided by the user-friendly, veteran-preferred "4-Non" principles (noninvasive, non-contact, non-tethered, non-stop-to-measure) and by the NIH's "4Ps" initiatives (predictive, personalized, preemptive, and participatory). We augment the potential storage system with the recent know-how of video Compressive Sampling (CSp) from surveillance cameras. In CSp only major changes are saved, which reduces the manpower cost of caretakers and medical analysts. This CSp algorithm is based on smart associative memory (AM) matrix storage: change features and detailed scenes are written by the outer-product and read by the inner product without the usual Harsh index for image searching. From this approach, we attempt to design an effective household monitoring approach to save healthcare costs and maintain the quality of life of seniors.

  19. Power Plant Replacement Study

    Energy Technology Data Exchange (ETDEWEB)

    Reed, Gary

    2010-09-30

    This report represents the final report for the Eastern Illinois University power plant replacement study. It contains all related documentation from consideration of possible solutions to the final recommended option. Included are the economic justifications associated with the chosen solution along with application for environmental permitting for the selected project for construction. This final report will summarize the results of execution of an EPC (energy performance contract) investment grade audit (IGA) which lead to an energy services agreement (ESA). The project includes scope of work to design and install energy conservation measures which are guaranteed by the contractor to be self-funding over its twenty year contract duration. The cost recovery is derived from systems performance improvements leading to energy savings. The prime focus of this EPC effort is to provide a replacement solution for Eastern Illinois University's aging and failing circa 1925 central steam production plant. Twenty-three ECMs were considered viable whose net impact will provide sufficient savings to successfully support the overall project objectives.

  20. Power Plant Replacement Study

    Energy Technology Data Exchange (ETDEWEB)

    Reed, Gary

    2010-09-30

    This report represents the final report for the Eastern Illinois University power plant replacement study. It contains all related documentation from consideration of possible solutions to the final recommended option. Included are the economic justifications associated with the chosen solution along with application for environmental permitting for the selected project for construction. This final report will summarize the results of execution of an EPC (energy performance contract) investment grade audit (IGA) which lead to an energy services agreement (ESA). The project includes scope of work to design and install energy conservation measures which are guaranteed by the contractor to be self-funding over its twenty year contract duration. The cost recovery is derived from systems performance improvements leading to energy savings. The prime focus of this EPC effort is to provide a replacement solution for Eastern Illinois University’s aging and failing circa 1925 central steam production plant. Twenty-three ECMs were considered viable whose net impact will provide sufficient savings to successfully support the overall project objectives.

  1. Total disc replacement.

    Science.gov (United States)

    Vital, J-M; Boissière, L

    2014-02-01

    Total disc replacement (TDR) (partial disc replacement will not be described) has been used in the lumbar spine since the 1980s, and more recently in the cervical spine. Although the biomechanical concepts are the same and both are inserted through an anterior approach, lumbar TDR is conventionally indicated for chronic low back pain, whereas cervical TDR is used for soft discal hernia resulting in cervicobrachial neuralgia. The insertion technique must be rigorous, with precise centering in the disc space, taking account of vascular anatomy, which is more complex in the lumbar region, particularly proximally to L5-S1. All of the numerous studies, including prospective randomized comparative trials, have demonstrated non-inferiority to fusion, or even short-term superiority regarding speed of improvement. The main implant-related complication is bridging heterotopic ossification with resulting loss of range of motion and increased rates of adjacent segment degeneration, although with an incidence lower than after arthrodesis. A sufficiently long follow-up, which has not yet been reached, will be necessary to establish definitively an advantage for TDR, particularly in the cervical spine. PMID:24412045

  2. REPLACEMENT OF FRENCH CARDS

    CERN Multimedia

    Human Resources Division

    2001-01-01

    The French Ministry of Foreign Affairs has informed the Organization that it is shortly to replace all diplomatic cards, special cards and employment permits ('attestations de fonctions') now held by members of the personnel and their families. Between 2 July and 31 December 2001, these cards are to be replaced by secure, computerized equivalents. The old cards may continue to be used until 31 December 2001. For the purposes of the handover, members of the personnel are asked to go to the cards office (33/1-015), taking the following documents for themselves and members of their families already in possession of a French card : A recent identity photograph in 4.5 cm x 3.5 cm format, The French card in their possession, an A4 photocopy of the same French card, certified by the cards office as being a true copy. Those members of the personnel whose cards (and/or cards belonging to members of their families) are shortly due to expire, or have recently done so, are also requested to take these items to the c...

  3. REPLACEMENT OF FRENCH CARDS

    CERN Multimedia

    Human Resources Division; Cards.Service@cern.ch

    2001-01-01

    The French Ministry of Foreign Affairs is currently replacing all diplomatic cards, special cards and employment permits («attestations de fonctions») held by members of the personnel and their families. These cards are replaced by secure, computerized equivalents. The old cards may no longer be used after 31 December 2001. For the purposes of the handover, members of the personnel must go personally to the cards office (33/1-015) between 8h30 and 12h30, in order to fill in a «fiche individuelle» form, taking the following documents for themselves and members of their families already in possession of a French card : A recent identity photograph in 4.5 cm x 3.5 cm format, the French card in their possession, an A4 photocopy of the same French card, certified by the cards office as being a true copy. Those members of the personnel whose cards (and/or cards belonging to members of their families) are shortly due to expire, or have recently done so, are also requested...

  4. REPLACEMENT OF FRENCH CARDS

    CERN Multimedia

    HR/SOC

    2001-01-01

    The French Ministry of Foreign Affairs has informed the Organization that it is shortly to replace all diplomatic cards, special cards and employment permits ('attestations de fonctions') now held by members of the personnel and their families. Between 2 July and 31 December 2001, these cards are to be replaced by secure, computerized equivalents. The old cards may continue to be used until 31 December 2001. For the purposes of the handover, members of the personnel must go personally to the cards office (33/1-015), in order to fill in a 'fiche individuelle' form, taking the following documents for themselves and members of their families already in possession of a French card : A recent identity photograph in 4.5 cm x 3.5 cm format. The French card in their possession. An A4 photocopy of the same French card, certified by the cards office as being a true copy. Those members of the personnel whose cards (and/or cards belonging to members of their families) are shortly due to expire, or have recently done...

  5. REPLACEMENT OF FRENCH CARDS

    CERN Multimedia

    Human Resources Division

    2001-01-01

    The French Ministry of Foreign Affairs has informed the Organization that it is shortly to replace all diplomatic cards, special cards and employment permits ('attestations de fonctions') now held by members of the personnel and their families. Between 2 July and 31 December 2001, these cards are to be replaced by secure, computerized equivalents. A 'personnel office' stamped photocopy of the old cards may continue to be used until 31 December 2001. For the purposes of the handover, members of the personnel must go personally to the cards office (33/1-015), between 8:30 and 12:30, in order to fill a 'fiche individuelle' form (in black ink only), which has to be personally signed by themselves and another separately signed by members of their family, taking the following documents for themselves and members of their families already in possession of a French card : A recent identity photograph in 4.5 cm x 3.5 cm format (signed on the back) The French card in their possession an A4 photocopy of the same Fre...

  6. The Optimum Replacement of Weapon

    Institute of Scientific and Technical Information of China (English)

    ZHANG Xiao; ZHANG Jin-chun

    2002-01-01

    The theory of LCC (Life Cycle Cost) is applied in this paper. The relation between the economic life of weapon and the optimum replacement is analyzed. The method to define the optimum replacement time of weapon is discussed.

  7. When to Replace a Prosthesis

    Science.gov (United States)

    ... to Replace a Prosthesis When to Replace a Prosthesis Web Development April 21, 2015 Fact Sheet Last ... workplace, they must be accurately fit with a prosthesis that matches their own anatomy; one that is ...

  8. Double-hairpin molecular-beacon-based amplification detection for gene diagnosis linked to cancer.

    Science.gov (United States)

    Xu, Huo; Zhang, Rongbo; Li, Feng; Zhou, Yingying; Peng, Ting; Wang, Xuedong; Shen, Zhifa

    2016-09-01

    A powerful double-hairpin molecular beacon (DHMB) was developed for cancer-related KRAS gene detection based on the one-to-two stoichiometry. During target DNA detection, DHMB can execute signal transduction even if no any exogenous element is involved. Unlike the conventional molecular beacon based on the one-to-one interaction, one target DNA not only hybridizes with one DHMB and opens its hairpin but also promotes the interaction between two DHMBs, causing the separation of two fluorophores from quenchers. This leads to an enhanced fluorescence signal. As a result, the target KRAS gene is able to be detected within a wide dynamic range from 0.05 to 200 nM with the detection limit of 50 pM, indicating a dramatic improvement compared with traditional molecular beacons. Moreover, the point mutations existing in target DNAs can be easily screened. The potential application for target species in real samples was indicated by the analysis of PCR amplicons of DNAs from the DNA extracted from SW620 cell. Besides becoming a promising candidate probe for molecular biology research and clinical diagnosis of genetic diseases, the DHMB is expected to provide a significant insight into the design of DNA probe-based homogenous sensing systems. Graphical Abstract A powerful double-hairpin molecular beacon (DHMB) was developed for cancer-related gene KRAS detection based on the one-to-two stoichiometry. Without the help of any exogenous probe, the point mutation is easily screened, and the target DNA can be quantified down to 50 pM, indicating a dramatic improvement compared with traditional molecular beacons.

  9. Double-hairpin molecular-beacon-based amplification detection for gene diagnosis linked to cancer.

    Science.gov (United States)

    Xu, Huo; Zhang, Rongbo; Li, Feng; Zhou, Yingying; Peng, Ting; Wang, Xuedong; Shen, Zhifa

    2016-09-01

    A powerful double-hairpin molecular beacon (DHMB) was developed for cancer-related KRAS gene detection based on the one-to-two stoichiometry. During target DNA detection, DHMB can execute signal transduction even if no any exogenous element is involved. Unlike the conventional molecular beacon based on the one-to-one interaction, one target DNA not only hybridizes with one DHMB and opens its hairpin but also promotes the interaction between two DHMBs, causing the separation of two fluorophores from quenchers. This leads to an enhanced fluorescence signal. As a result, the target KRAS gene is able to be detected within a wide dynamic range from 0.05 to 200 nM with the detection limit of 50 pM, indicating a dramatic improvement compared with traditional molecular beacons. Moreover, the point mutations existing in target DNAs can be easily screened. The potential application for target species in real samples was indicated by the analysis of PCR amplicons of DNAs from the DNA extracted from SW620 cell. Besides becoming a promising candidate probe for molecular biology research and clinical diagnosis of genetic diseases, the DHMB is expected to provide a significant insight into the design of DNA probe-based homogenous sensing systems. Graphical Abstract A powerful double-hairpin molecular beacon (DHMB) was developed for cancer-related gene KRAS detection based on the one-to-two stoichiometry. Without the help of any exogenous probe, the point mutation is easily screened, and the target DNA can be quantified down to 50 pM, indicating a dramatic improvement compared with traditional molecular beacons. PMID:27422649

  10. Photo- and electro-chromism of diarylethene modified ITO electrodes - towards molecular based read-write-erase information storage

    NARCIS (Netherlands)

    Areephong, J.; Browne, W.R.; Katsonis, N.; Feringa, B.L.

    2006-01-01

    Molecular memory devices based on dithienylethene switch modified ITO electrodes undergo reversible ring opening/closing both photo- and electro-chemically with non-destructive electrochemical readout.

  11. Accelerated electronic structure-based molecular dynamics simulations of shock-induced chemistry

    Science.gov (United States)

    Cawkwell, Marc

    2015-06-01

    The initiation and progression of shock-induced chemistry in organic materials at moderate temperatures and pressures are slow on the time scales available to regular molecular dynamics simulations. Accessing the requisite time scales is particularly challenging if the interatomic bonding is modeled using accurate yet expensive methods based explicitly on electronic structure. We have combined fast, energy conserving extended Lagrangian Born-Oppenheimer molecular dynamics with the parallel replica accelerated molecular dynamics formalism to study the relatively sluggish shock-induced chemistry of benzene around 13-20 GPa. We model interatomic bonding in hydrocarbons using self-consistent tight binding theory with an accurate and transferable parameterization. Shock compression and its associated transient, non-equilibrium effects are captured explicitly by combining the universal liquid Hugoniot with a simple shrinking-cell boundary condition. A number of novel methods for improving the performance of reactive electronic structure-based molecular dynamics by adapting the self-consistent field procedure on-the-fly will also be discussed. The use of accelerated molecular dynamics has enabled us to follow the initial stages of the nucleation and growth of carbon clusters in benzene under thermodynamic conditions pertinent to experiments.

  12. Well-Defined Polyethylene-Based Random, Block, and Bilayered Molecular Cobrushes

    KAUST Repository

    Zhang, Hefeng

    2015-06-09

    Novel well-defined polyethylene-based random, block, and bilayered molecular cobrushes were synthesized through the macromonomer strategy. Two steps were involved in this approach: (i) synthesis of norbornyl-terminated macromonomers of polyethylene (PE), polycaprolactone (PCL), poly(ethylene oxide) (PEO), and polystyrene (PS), as well as polyethylene-b-polycaprolactone (PE-b-PCL), by esterification of the hydroxyl-terminated precursors (PE, PCL, PEO, PS, and PE-b-PCL) with 5-norbornene-2-carboxylic acid and (ii) ring-opening metathesis (co)polymerization of the resulting macromonomers to afford the PE-based molecular cobrushes. The PE-macromonomers were synthesized by polyhomologation of dimethylsulfoxonium methylide, while the others by anionic polymerization. Proton nuclear magnetic resonance spectroscopy (1H NMR) and high-temperature gel permeation chromatography (HT-GPC) were used to imprint the molecular characteristics of all macromonomers and molecular brushes and differential scanning calorimetry (DSC) for the thermal properties. The bilayered molecular cobrushes of P(PE-b-PCL) adopt a wormlike morphology on silica wafer as visualized by atomic force microscopy (AFM). © 2015 American Chemical Society.

  13. Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals.

    Science.gov (United States)

    Hartman, Joshua D; Beran, Gregory J O

    2014-11-11

    First-principles chemical shielding tensor predictions play a critical role in studying molecular crystal structures using nuclear magnetic resonance. Fragment-based electronic structure methods have dramatically improved the ability to model molecular crystal structures and energetics using high-level electronic structure methods. Here, a many-body expansion fragment approach is applied to the calculation of chemical shielding tensors in molecular crystals. First, the impact of truncating the many-body expansion at different orders and the role of electrostatic embedding are examined on a series of molecular clusters extracted from molecular crystals. Second, the ability of these techniques to assign three polymorphic forms of the drug sulfanilamide to the corresponding experimental (13)C spectra is assessed. This challenging example requires discriminating among spectra whose (13)C chemical shifts differ by only a few parts per million (ppm) across the different polymorphs. Fragment-based PBE0/6-311+G(2d,p) level chemical shielding predictions correctly assign these three polymorphs and reproduce the sulfanilamide experimental (13)C chemical shifts with 1 ppm accuracy. The results demonstrate that fragment approaches are competitive with the widely used gauge-invariant projector augmented wave (GIPAW) periodic density functional theory calculations. PMID:26584373

  14. AMPHIDINIUM REVISITED. I. REDEFINITION OF AMPHIDINIUM (DINOPHYCEAE) BASED ON CLADISTIC AND MOLECULAR PHYLOGENETIC ANALYSES

    DEFF Research Database (Denmark)

    Jørgensen, Mårten Flø; Murray, Shauna; Daugbjerg, Niels

    2004-01-01

    , and origin of the sulcus. The description of A. elegans by Grell and Wohlfarth-Bottermann was found to be identical to it. A species fitting the original description of A. operculatum was cultured and included in the analyses. Based on cladistic and molecular analyses, it grouped together with all other...

  15. Molecular Docking of Enzyme Inhibitors: A Computational Tool for Structure-Based Drug Design

    Science.gov (United States)

    Rudnitskaya, Aleksandra; Torok, Bela; Torok, Marianna

    2010-01-01

    Molecular docking is a frequently used method in structure-based rational drug design. It is used for evaluating the complex formation of small ligands with large biomolecules, predicting the strength of the bonding forces and finding the best geometrical arrangements. The major goal of this advanced undergraduate biochemistry laboratory exercise…

  16. Refinement of homology-based protein structures by molecular dynamics simulation techniques

    NARCIS (Netherlands)

    Fan, H; Mark, AE

    2004-01-01

    The use of classical molecular dynamics simulations, performed in explicit water, for the refinement of structural models of proteins generated ab initio or based on homology has been investigated. The study involved a test set of 15 proteins that were previously used by Baker and coworkers to asses

  17. Designing and Implementing a Hands-On, Inquiry-Based Molecular Biology Course

    Science.gov (United States)

    Regassa, Laura B.; Morrison-Shetlar, Alison I.

    2007-01-01

    Inquiry-based learning was used to enhance an undergraduate molecular biology course at Georgia Southern University, a primarily undergraduate institution in rural southeast Georgia. The goal was to use a long-term, in-class project to accelerate higher-order thinking, thereby enabling students to problem solve and apply their knowledge to novel…

  18. Total ankle joint replacement.

    Science.gov (United States)

    2016-02-01

    Ankle arthritis results in a stiff and painful ankle and can be a major cause of disability. For people with end-stage ankle arthritis, arthrodesis (ankle fusion) is effective at reducing pain in the shorter term, but results in a fixed joint, and over time the loss of mobility places stress on other joints in the foot that may lead to arthritis, pain and dysfunction. Another option is to perform a total ankle joint replacement, with the aim of giving the patient a mobile and pain-free ankle. In this article we review the efficacy of this procedure, including how it compares to ankle arthrodesis, and consider the indications and complications. PMID:26868932

  19. Iron replacement therapy

    DEFF Research Database (Denmark)

    Nielsen, Ole Haagen; Coskun, Mehmet; Weiss, Günter

    2016-01-01

    PURPOSE OF REVIEW: Approximately, one-third of the world's population suffers from anemia, and at least half of these cases are because of iron deficiency. With the introduction of new intravenous iron preparations over the last decade, uncertainty has arisen when these compounds should...... be administered and under which circumstances oral therapy is still an appropriate and effective treatment. RECENT FINDINGS: Numerous guidelines are available, but none go into detail about therapeutic start and end points or how iron-deficiency anemia should be best treated depending on the underlying cause...... of iron deficiency or in regard to concomitant underlying or additional diseases. SUMMARY: The study points to major issues to be considered in revisions of future guidelines for the true optimal iron replacement therapy, including how to assess the need for treatment, when to start and when to stop...

  20. Aortic valve replacement

    DEFF Research Database (Denmark)

    Kapetanakis, Emmanouil I; Athanasiou, Thanos; Mestres, Carlos A;

    2008-01-01

    BACKGROUND AND AIMS OF THE STUDY: Prompted by anecdotal evidence and observations by surgeons, an investigation was undertaken into the potential differences in implanted aortic valve prosthesis sizes, during aortic valve replacement (AVR) procedures, between northern and southern European...... countries. METHODS: A multi-institutional, non-randomized, retrospective analysis was conducted among 2,932 patients who underwent AVR surgery at seven tertiary cardiac surgery centers throughout Europe. Demographic and perioperative variables including valve size and type, body surface area (BSA) and early......: Prostheses with diameter valve size was also smaller in southern compared to northern European patients (21.6 +/- 2.1 mm versus 23.4 +/- 2.2 mm, p

  1. PyRosetta: a script-based interface for implementing molecular modeling algorithms using Rosetta

    OpenAIRE

    Chaudhury, Sidhartha; Lyskov, Sergey; Gray, Jeffrey J.

    2010-01-01

    Summary: PyRosetta is a stand-alone Python-based implementation of the Rosetta molecular modeling package that allows users to write custom structure prediction and design algorithms using the major Rosetta sampling and scoring functions. PyRosetta contains Python bindings to libraries that define Rosetta functions including those for accessing and manipulating protein structure, calculating energies and running Monte Carlo-based simulations. PyRosetta can be used in two ways: (i) interactive...

  2. Towards a logic-based method to infer provenance-aware molecular networks

    OpenAIRE

    Aslaoui-Errafi, Zahira; Cohen-Boulakia, Sarah; Froidevaux, Christine; Gloaguen, Pauline; Poupon, Anne; Rougny, Adrien; Yahiaoui, Meriem

    2012-01-01

    International audience Providing techniques to automatically infer molecular networks is particularly important to understand complex relationships between biological objects. We present a logic-based method to infer such networks and show how it allows inferring signalling networks from the design of a knowledge base. Provenance of inferred data has been carefully collected, allowing quality evaluation. More precisely, our method (i) takes into account various kinds of biological experime...

  3. Anthraquinone-based demultiplexer and other multiple operations at the molecular level

    Indian Academy of Sciences (India)

    Navneet Kaur; Subodh Kumar

    2014-01-01

    Anthraquinone-based chemosensor L with pyridine units as additional functional groups has been found to show pH-dependent multiple coordinationmodes towards differentmetal ions (Co2+, Ni2+ and Cu2+). Based on these different absorption changes, this differential colorimetric chemosensor L has found promising applications as a multiple-mode molecular logic system, i.e., OR, three - input NOR, three - input INHIBIT, TRANSFER and 1:2 DEMUX.

  4. Benchmarking ab initio binding energies of hydrogen-bonded molecular clusters based on FTIR spectroscopy

    DEFF Research Database (Denmark)

    Bork, Nicolai Christian; Du, Lin; Reiman, Heidi;

    2014-01-01

    Gibbs free binding energies in molecular complexes and clusters based on gas phase FTIR spectroscopy. The acetonitrile-HCl molecular complex is identified via its redshifted H-Cl stretching vibrational mode. We determine the Gibbs free binding energy, ΔG°295 K, to between 4.8 and 7.9 kJ mol(-1) and......Models of formation and growth of atmospheric aerosols are highly dependent on accurate cluster binding energies. These are most often calculated by ab initio electronic structure methods but remain associated with significant uncertainties. We present a computational benchmarking study of the...

  5. Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture

    CERN Document Server

    Feng, Wei; Li, Xin-Qi; Fang, Weihai; Yan, YiJing

    2013-01-01

    Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for nonadiabatic molecular dynamics simulations. The new protocol provides a natural interface between the separate quantum and classical treatments, without invoking artificial surface hopping algorithm. Moreover, it also bridges two widely adopted nonadiabatic dynamics methods, the Ehrenfest mean-field theory and the trajectory surface-hopping method. Excellent agreement with the exact results is illustrated with representative model systems, including the challenging ones for traditional methods.

  6. Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture

    Directory of Open Access Journals (Sweden)

    Wei Feng

    2014-07-01

    Full Text Available Mixed-quantum-classical molecular dynamics simulation implies an effective quantum measurement on the electronic states by the classical motion of atoms. Based on this insight, we propose a quantum trajectory mean-field approach for nonadiabatic molecular dynamics simulations. The new protocol provides a natural interface between the separate quantum and classical treatments, without invoking artificial surface hopping algorithm. Moreover, it also bridges two widely adopted nonadiabatic dynamics methods, the Ehrenfest mean-field theory and the trajectory surface-hopping method. Excellent agreement with the exact results is illustrated with representative model systems, including the challenging ones for traditional methods.

  7. A density functional theory-based chemical potential equalisation approach to molecular polarizability

    Indian Academy of Sciences (India)

    Amita Wadehra; Swapan K Ghosh

    2005-09-01

    The electron density changes in molecular systems in the presence of external electric fields are modeled for simplicity in terms of the induced charges and dipole moments at the individual atomic sites. A chemical potential equalisation scheme is proposed for the calculation of these quantities and hence the dipole polarizability within the framework of density functional theory based linear response theory. The resulting polarizability is expressed in terms of the contributions from individual atoms in the molecule. A few illustrative numerical calculations are shown to predict the molecular polarizabilities in good agreement with available results. The usefulness of the approach to the calculation of intermolecular interaction needed for computer simulation is highlighted.

  8. Optical materials based on molecular nano/microcrystals and ultrathin films

    Indian Academy of Sciences (India)

    A Patra; K Rajesh; T P Radhakrishnan

    2008-06-01

    Methodologies that we developed recently for the fabrication of molecular crystals with size variation in the nano to micro regime and polyelectrolyte templated mono and multilayer Langmuir–Blodgett films, are reviewed. The electronic absorption and strong fluorescence in the molecular nano/microcrystals are found to be size-dependent. Crystal structure and computational investigations provide a unified model to explain these observations. Role of polyelectrolyte templating in achieving stable and enhanced optical second harmonic generation response from LB films based on a hemicyanine amphiphile is highlighted.

  9. Ab initio based force field and molecular dynamics simulations of crystalline TATB.

    Science.gov (United States)

    Gee, Richard H; Roszak, Szczepan; Balasubramanian, Krishnan; Fried, Laurence E

    2004-04-15

    An all-atom force field for 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is presented. The classical intermolecular interaction potential for TATB is based on single-point energies determined from high-level ab initio calculations of TATB dimers. The newly developed potential function is used to examine bulk crystalline TATB via molecular dynamics simulations. The isobaric thermal expansion and isothermal compression under hydrostatic pressures obtained from the molecular dynamics simulations are in good agreement with experiment. The calculated volume-temperature expansion is almost one dimensional along the c crystallographic axis, whereas under compression, all three unit cell axes participate, albeit unequally. PMID:15267608

  10. Isatin based thiosemicarbazone derivatives as potential bioactive agents: Anti-oxidant and molecular docking studies

    Science.gov (United States)

    Haribabu, J.; Subhashree, G. R.; Saranya, S.; Gomathi, K.; Karvembu, R.; Gayathri, D.

    2016-04-01

    A new series of isatin based thiosemicarbazones has been synthesized from benzylisatin and unsubstituted/substituted thiosemicarbazides (1-5). The synthesized compounds were characterized by elemental analyses, and UV-Visible, FT-IR, 1H &13C NMR and mass spectroscopic techniques. Three dimensional molecular structure of three compounds (1, 3 and 4) was determined by single crystal X-ray crystallography. Anti-oxidant activity of the thiosemicarbazone derivatives showed their excellent scavenging effect against free radicals. In addition, all the compounds showed good anti-haemolytic activity. In silico molecular docking studies were performed to screen the anti-inflammatory and anti-tuberculosis properties of thiosemicarbazone derivatives.

  11. Toward molecular trait-based ecology through integration of biogeochemical, geographical and metagenomic data

    DEFF Research Database (Denmark)

    Raes, Jeroen; Letunic, Ivica; Yamada, Takuji;

    2011-01-01

    Using metagenomic 'parts lists' to infer global patterns on microbial ecology remains a significant challenge. To deduce important ecological indicators such as environmental adaptation, molecular trait dispersal, diversity variation and primary production from the gene pool of an ecosystem, we...... integrated 25 ocean metagenomes with geographical, meteorological and geophysicochemical data. We find that climatic factors (temperature, sunlight) are the major determinants of the biomolecular repertoire of each sample and the main limiting factor on functional trait dispersal (absence of biogeographic...... composition derived from metagenomes is an important quantitative readout for molecular trait-based biogeography and ecology....

  12. Gold-based hybrid nanomaterials for biosensing and molecular diagnostic applications.

    Science.gov (United States)

    Kim, Jung Eun; Choi, Ji Hye; Colas, Marion; Kim, Dong Ha; Lee, Hyukjin

    2016-06-15

    The properties of gold nanomaterials are particularly of interest to many researchers, since they show unique physiochemical properties such as optical adsorption of specific wavelength of light, high electrical conductance with rich surface electrons, and facile surface modification with sulfhydryl groups. These properties have facilitated the use of gold nanomaterials in the development of various hybrid systems for biosensors and molecular diagnostics. Combined with various synthetic materials such as fluorescence dyes, polymers, oligonucleotides, graphene oxides (GO), and quantum dots (QDs), the gold-based hybrid nanomaterials offer multi-functionalities in molecular detection with high specificity and sensitivity. These two aspects result in the increase of detection speed as well as the lower detection limits, having shown that this diagnosis method is more effective than other conventional ones. In this review, we have highlighted various examples of nanomaterials for biosensing and molecular diagnostics. The gold-based hybrid systems are categorized by three distinct detection approaches, in which include (1) optical, such as surface plasmon resonance (SPR), RAMAN, and surface-enhanced Raman scattering (SERS), (2) fluorescence, such as förster resonance energy transfer (FRET) and nanomaterial surface energy transfer (NSET), and (3) electrochemical, such as potentiometic, amperometric, and conductometric. Each example provides the detailed mechanism of molecular detection as well as the supporting experimental result with the limit of detection (LOD). Lastly, future perspective on novel development of gold-based hybrid nanomaterials is discussed as well as their challenges. PMID:26894985

  13. Correlation of microarray-based breast cancer molecular subtypes and clinical outcomes: implications for treatment optimization

    International Nuclear Information System (INIS)

    Optimizing treatment through microarray-based molecular subtyping is a promising method to address the problem of heterogeneity in breast cancer; however, current application is restricted to prediction of distant recurrence risk. This study investigated whether breast cancer molecular subtyping according to its global intrinsic biology could be used for treatment customization. Gene expression profiling was conducted on fresh frozen breast cancer tissue collected from 327 patients in conjunction with thoroughly documented clinical data. A method of molecular subtyping based on 783 probe-sets was established and validated. Statistical analysis was performed to correlate molecular subtypes with survival outcome and adjuvant chemotherapy regimens. Heterogeneity of molecular subtypes within groups sharing the same distant recurrence risk predicted by genes of the Oncotype and MammaPrint predictors was studied. We identified six molecular subtypes of breast cancer demonstrating distinctive molecular and clinical characteristics. These six subtypes showed similarities and significant differences from the Perou-Sørlie intrinsic types. Subtype I breast cancer was in concordance with chemosensitive basal-like intrinsic type. Adjuvant chemotherapy of lower intensity with CMF yielded survival outcome similar to those of CAF in this subtype. Subtype IV breast cancer was positive for ER with a full-range expression of HER2, responding poorly to CMF; however, this subtype showed excellent survival when treated with CAF. Reduced expression of a gene associated with methotrexate sensitivity in subtype IV was the likely reason for poor response to methotrexate. All subtype V breast cancer was positive for ER and had excellent long-term survival with hormonal therapy alone following surgery and/or radiation therapy. Adjuvant chemotherapy did not provide any survival benefit in early stages of subtype V patients. Subtype V was consistent with a unique subset of luminal A intrinsic

  14. [Molecular biology of renal cancer: bases for genetic directed therapy in advanced disease].

    Science.gov (United States)

    Maroto Rey, José Pablo; Cillán Narvaez, Elena

    2013-06-01

    There has been expansion of therapeutic options in the management of metastatic renal cell carcinoma due to a better knowledge of the molecular biology of kidney cancers. There are different tumors grouped under the term renal cell carcinoma, being clear cell cancer the most frequent and accounting for 80% of kidney tumors. Mutations in the Von Hippel-Lindau gene can be identified in up to 80% of sporadic clear cell cancer, linking a genetically inheritable disease where vascular tumors are frequent, with renal cell cancer. Other histologic types present specific alterations in molecular pathways, like c-MET in papillary type I tumors, and Fumarase Hydratase in papillary type II tumors. Identification of the molecular alteration for a specific tumor may offer an opportunity for treatment selection based on biomarkers, and, in the future, for developing an engineering designed genetic treatment.

  15. Discovery of Anti-SARS Coronavirus Drug Based on Molecular Docking and Database Screening

    Institute of Scientific and Technical Information of China (English)

    CHEN,Hai-Feng(陈海峰); YAO,Jian-Hua(姚建华); SUN,Jing(孙晶); LI,Qiang(李强); LI,Feng(李丰); FAN,Bo-Tao(范波涛); YUAN,Shen-Gang(袁身刚)

    2004-01-01

    The active site of 3CL proteinase (3CLpro) for coronavirus was identified by comparing the crystal structures of human and porcine coronavirus. The inhibitor of the main protein of rhinovirus (Ag7088) could bind with 3CLpro of human coronavirus, then it was selected as the reference for molecular docking and database screening. The ligands from two databases were used to search potential lead structures with molecular docking. Several structures from natural products and ACD-SC databases were found to have lower binding free energy with 3CLpro than that of Ag7088. These structures have similar hydrophobicity to Ag7088. They have complementary electrostatic potential and hydrogen bond acceptor and donor with 3CLpro, showing that the strategy of anti-SARS drug design based on molecular docking and database screening is feasible.

  16. ARTICLES: Shear Thickening Fluids Based on Additives with Different Concentrations and Molecular Chain Lengths

    Science.gov (United States)

    Xu, Yu-lei; Gong, Xing-long; Peng, Chao; Sun, Ying-qiang; Jiang, Wan-quan; Zhang, Zhong

    2010-06-01

    Shear thickening fluids (STFs) based on additives with different concentrations and molecular chain lengths were investigated. STF samples were prepared with silica and additive dispersed in polyethylene glycol (PEG) 400, where three types of additives with different molecular chain lengths of PEG4000, PEG6000, and PEG10000 were used. For PEG10000, different concentrations, including 0, 1%, 3%, and 5%, were selected to study the influences of additive concentrations. Rheological properties of the samples were measured with a rheometer. The results show that the shear thickening effect was significantly enhanced with the increase of the concentration and the molecular chain length of additives. The mechanism of enhancement was quantitatively explained with the formation of large particles clusters.

  17. A Cucurbit[7]uril Based Molecular Shuttle Encoded by Visible Room-Temperature Phosphorescence.

    Science.gov (United States)

    Gong, Yifan; Chen, Hui; Ma, Xiang; Tian, He

    2016-06-17

    A visible room-temperature phosphorescence (RTP) signal, generated by complexation of cururbit[7]uril (CB[7]) and bromo-substituted isoquinoline in aqueous solution, is employed to address the shuttling of a pH-controlling molecular shuttle fabricated by CB[7] and a phosphor 6-bromoisoquinoline derivative IQC[5]. The CB[7] host shuttles along the axial guest under acidic conditions, accompanied by a weak RTP emission signal, while deprotonation of the guest IQC[5] makes the CB[7] wheel locate on the phosphor group, leading to intense RTP emission. The switching RTP emission of the molecular shuttle, via pH adjusting, can be visibly identified by the naked eye. This is the first CB-based molecular shuttle with an RTP signal as the output address of its shuttling and conformation. PMID:26548653

  18. An Electrically Driven and Readable Molecular Monolayer Switch Based on a Solid Electrolyte.

    Science.gov (United States)

    Marchante, Elena; Crivillers, Núria; Buhl, Moritz; Veciana, Jaume; Mas-Torrent, Marta

    2016-01-01

    The potential application of molecular switches as active elements in information storage has been demonstrated through numerous works. Importantly, such switching capabilities have also been reported for self-assembled monolayers (SAMs). SAMs of electroactive molecules have recently been exploited as electrochemical switches. Typically, the state of these switches could be read out through their optical and/or magnetic response. These output reading processes are difficult to integrate into devices, and furthermore, there is a need to use liquid environments for switching the redox-active molecular systems. In this work, both of these challenges were overcome by using an ionic gel as the electrolyte medium, which led to an unprecedented solid-state device based on a single molecular layer. Moreover, electrochemical impedance has been successfully exploited as the output of the system.

  19. Interference between concurrent resistance and endurance exercise: molecular bases and the role of individual training variables.

    Science.gov (United States)

    Fyfe, Jackson J; Bishop, David J; Stepto, Nigel K

    2014-06-01

    Concurrent training is defined as simultaneously incorporating both resistance and endurance exercise within a periodized training regime. Despite the potential additive benefits of combining these divergent exercise modes with regards to disease prevention and athletic performance, current evidence suggests that this approach may attenuate gains in muscle mass, strength, and power compared with undertaking resistance training alone. This has been variously described as the interference effect or concurrent training effect. In recent years, understanding of the molecular mechanisms mediating training adaptation in skeletal muscle has emerged and provided potential mechanistic insight into the concurrent training effect. Although it appears that various molecular signaling responses induced in skeletal muscle by endurance exercise can inhibit pathways regulating protein synthesis and stimulate protein breakdown, human studies to date have not observed such molecular 'interference' following acute concurrent exercise that might explain compromised muscle hypertrophy following concurrent training. However, given the multitude of potential concurrent training variables and the limitations of existing evidence, the potential roles of individual training variables in acute and chronic interference are not fully elucidated. The present review explores current evidence for the molecular basis of the specificity of training adaptation and the concurrent interference phenomenon. Additionally, insights provided by molecular and performance-based concurrent training studies regarding the role of individual training variables (i.e., within-session exercise order, between-mode recovery, endurance training volume, intensity, and modality) in the concurrent interference effect are discussed, along with the limitations of our current understanding of this complex paradigm.

  20. De novo design of caseinolytic protein proteases inhibitors based on pharmacophore and 2D molecular fingerprints.

    Science.gov (United States)

    Wu, Guanzhong; Zhang, Zhen; Chen, Hong; Lin, Kejiang

    2015-06-01

    Caseinolytic protein proteases (ClpP) are large oligomeric protein complexes that contribute to cell homeostasis as well as virulence regulation in bacteria. Inhibitors of ClpP can significantly attenuate the capability to produce virulence factors of the bacteria. In this work, we developed a workflow to expand the chemical space of potential ClpP inhibitors based on a set of β-lactones. In our workflow, an artificial pharmacophore model was generated based on HipHop and HYPOGEN method. A de novo compound library based on molecular fingerprints was constructed and virtually screened by the pharmacophore model. The results were further investigated by molecular docking study. The workflow successfully achieved potential ClpP inhibitors. It could be applied to design more novel potential ClpP inhibitors and provide theoretical basis for the further optimization of the hit compounds.

  1. Molecular design toward highly efficient photovoltaic polymers based on two-dimensional conjugated benzodithiophene.

    Science.gov (United States)

    Ye, Long; Zhang, Shaoqing; Huo, Lijun; Zhang, Maojie; Hou, Jianhui

    2014-05-20

    As researchers continue to develop new organic materials for solar cells, benzo[1,2-b:4,5-b']dithiophene (BDT)-based polymers have come to the fore. To improve the photovoltaic properties of BDT-based polymers, researchers have developed and applied various strategies leading to the successful molecular design of highly efficient photovoltaic polymers. Novel polymer materials composed of two-dimensional conjugated BDT (2D-conjugated BDT) have boosted the power conversion efficiency of polymer solar cells (PSCs) to levels that exceed 9%. In this Account, we summarize recent progress related to the design and synthesis of 2D-conjugated BDT-based polymers and discuss their applications in highly efficient photovoltaic devices. We introduce the basic considerations for the construction of 2D-conjugated BDT-based polymers and systematic molecular design guidelines. For example, simply modifying an alkoxyl-substituted BDT to form an alkylthienyl-substituted BDT can improve the polymer hole mobilities substantially with little effect on their molecular energy level. Secondly, the addition of a variety of chemical moieties to the polymer can produce a 2D-conjugated BDT unit with more functions. For example, the introduction of a conjugated side chain with electron deficient groups (such as para-alkyl-phenyl, meta-alkoxyl-phenyl, and 2-alkyl-3-fluoro-thienyl) allowed us to modulate the molecular energy levels of 2D-conjugated BDT-based polymers. Through the rational design of BDT analogues such as dithienobenzodithiophene (DTBDT) or the insertion of larger π bridges, we can tune the backbone conformations of these polymers and modulate their photovoltaic properties. We also discuss the influence of 2D-conjugated BDT on polymer morphology and the blends of these polymers with phenyl-C61 (or C71)-butyric acid methyl ester (PCBM). Finally, we summarize the various applications of the 2D-conjugated BDT-based polymers in highly efficient PSC devices. Overall, this Account

  2. Desenvolvimento e caracterização de suportes porosos de polietileno de ultra alto peso molecular (PEUAPM para utilização como biomaterial para reposição e regeneração óssea Development of ultra high molecular weight polyethylene (UHMWPE porous supports for use as biomaterial in osseous replacement and regeneration

    Directory of Open Access Journals (Sweden)

    Anahi H. Aparecida

    2008-01-01

    Full Text Available O uso de polímeros como biomateriais tem crescido nos últimos anos, principalmente como suportes poliméricos para regeneração tridimensional e substituição de tecidos. Embora o polietileno de ultra alto peso molecular (PEUAPM apresente vantagens na sua utilização como biomaterial, principalmente como implante ortopédico, sua baixa reatividade química constitui-se como fator limitante para sua interação com o tecido ósseo. Neste contexto, a modificação morfológica deste polímero, tornando-o um material poroso, e sua associação com um material bioativo pode proporcionar a obtenção de um biomaterial adequado para a regeneração e reposição do tecido ósseo. Neste trabalho, foram preparados e caracterizados suportes porosos de PEUAPM, pela combinação das técnicas de lixiviação de sal e moldagem por compressão com a aplicação de diferentes pressões de compactação, visando a sua utilização como biomaterial para reposição e regeneração óssea. Os suportes poliméricos apresentaram porosidade interconectada com diâmetro médio de poros entre 34 e 49 mm e porosidade entre 39 e 53%, podendo ser classificados adequados para a utilização como biomaterial poroso.The use of polymer as biomaterials has increased in recent years, mainly as polymeric supports in the three-dimensional regeneration and substitution of tissues. Although the ultra high molecular weight polyethylene (UHMWPE shows advantages in its use as biomaterial, particularly as orthopedic implants, its low chemical reactivity constitutes a limiting factor for interaction with the osseous tissue. The morphological modification of this polymer, leading to a porous material, and its association with a bioactive material can provide tailored biomaterials for the regeneration and replacement of osseous tissue. In this work, polymeric porous supports have been prepared by combining the techniques of salt leaching and compression molding with the application

  3. Competency-Based Education for the Molecular Genetic Pathology Fellow: A Report of the Association for Molecular Pathology Training and Education Committee

    OpenAIRE

    Talbert, Michael L.; Dunn, S. Terence; Hunt, Jennifer; Hillyard, David R.; Mirza, Imran; Nowak, Jan A.; Van Deerlin, Vivianna; Vnencak-Jones, Cindy L.

    2009-01-01

    The following report represents guidelines for competency-based fellowship training in Molecular Genetic Pathology (MGP) developed by the Association for Molecular Pathology Training and Education Committee and Directors of MGP Programs in the United States. The goals of the effort were to describe each of the Accreditation Council for Graduate Medical Education competencies as they apply to MGP fellowship training, provide a summary of goals and objectives, and recommend assessment tools. Th...

  4. An Organic Khorasan Wheat-Based Replacement Diet Improves Risk Profile of Patients with Acute Coronary Syndrome: A Randomized Crossover Trial

    Directory of Open Access Journals (Sweden)

    Anne Whittaker

    2015-05-01

    Full Text Available Khorasan wheat is an ancient grain with previously reported health benefits in clinically healthy subjects. The aim of this study was to examine whether a replacement diet, thereby substituting all other cereal grains, with products made with organic khorasan wheat could provide additive protective effects in reducing lipid, oxidative and inflammatory risk factors, in patients with Acute Coronary Syndromes (ACS in comparison to a similar replacement diet using products made from organic modern wheat. A randomized double-blinded crossover trial with two intervention phases was conducted on 22 ACS patients (9 F; 13 M. The patients were assigned to consume products (bread, pasta, biscuits and crackers made either from organic semi-whole khorasan wheat or organic semi-whole control wheat for eight weeks in a random order. On average, patients ingested 62.0 g dry weight (DW day−1 khorasan or control semolina; and 140.5 g DW day−1 khorasan or control flour, respectively. An eight-week washout period was implemented between the respective interventions. Blood analyses were performed both at the beginning and end of each intervention phase; thereby permitting a comparison of both the khorasan and control intervention phases, respectively, on circulatory risk factors for the same patient. Consumption of products made with khorasan wheat resulted in a significant amelioration in total cholesterol (−6.8%, low-density lipoprotein cholesterol (LDL-C (−8.1% glucose (−8% and insulin (−24.6% from baseline levels, independently of age, sex, traditional risk factors, medication and diet quality. Moreover, there was a significant reduction in reactive oxygen species (ROS, lipoperoxidation of circulating monocytes and lymphocytes, as well as in the levels of Tumor Necrosis Factor-alpha. No significant differences from baseline in the same patients were observed after the conventional control wheat intervention phase. The present results suggest that a

  5. Development of Force Field Parameters for Molecular Simulation of Polylactide

    OpenAIRE

    McAliley, James H.; Bruce, David A.

    2011-01-01

    Polylactide is a biodegradable polymer that is widely used for biomedical applications, and it is a replacement for some petroleum based polymers in applications that range from packaging to carpeting. Efforts to characterize and further enhance polylactide based systems using molecular simulations have to this point been hindered by the lack of accurate atomistic models for the polymer. Thus, we present force field parameters specifically suited for molecular modeling of PLA. The model, whic...

  6. Molecular sexing of birds: A comparative review of polymerase chain reaction (PCR)-based methods.

    Science.gov (United States)

    Morinha, F; Cabral, J A; Bastos, E

    2012-09-01

    Accurate identification of sex in birds is important for the management and conservation of avian wildlife in several ways, namely in the development of population, behavioral and ecological studies, as well as in the improvement of ex situ captive breeding programs. In general, nestlings, juveniles and adult birds of a wide number of sexually monomorphic species cannot be sexed based on phenotypic traits. The development of molecular methodologies for avian sexing overcame these difficulties, allowing a reliable gender differentiation for these species. The polymerase chain reaction (PCR)-based methods have been widely applied in molecular sexing of birds, using a large diversity of sex-linked markers. During the last 15 yrs, there was a continuous improvement in the PCR-based protocols for bird sexing, increasing the accuracy, speed and high-throughput applicability of these techniques. The recent advances in real-time PCR platforms and whole genome analysis methods provided new resources for the detection and analysis of novel specific markers and protocols. This review presents a comparative guide of classical and recent advances in PCR-based methods for avian molecular sexing, highlighting its strengths and limitations. Future research opportunities in this field are also addressed.

  7. Use of radioisotopes in agriculture: DNA based molecular markers in crop improvement

    International Nuclear Information System (INIS)

    Agriculture has always benefited from the use of radioisotopes in many ways. In the beginning radioisotopes were mostly used for physiological studies to measure photosynthetic efficiency, nutrient uptake, and for mutation breeding. Radioisotopes have now become a part of the biotechnological tools that are being increasingly used in improving crops and production systems. The tools of biotechnology are being increasingly used to hasten breeding and address problems of biotic and abiotic stresses. Some of the non-radioactive methods have replaced radiotracer techniques and thus led to automation often at high cost. However, still there remain many applications where radioisotopes seem almost indispensable. For some of the applications like comparative genome mapping, the confirmation of transgenics, and establishment of gene copy number, use of RFLP with radioisotopes is essential. The following research areas at ICRISAT use radioisotopes: (1) physiological basis of adaptation to abiotic stresses (ii) development and use of appropriate DNA markers crop improvement; (iii) characterization of cytoplasmic male sterile systems and genetic diversity of breeding materials, land races and the wild relatives and (iv) molecular basis of disease resistance; (v) comparative genome mapping across cereals, (vi) isolation and characterization of genes of potential value to genetic improvement and (vii) verification of genetic transformation events. (author)

  8. Molecular-based tumour subtypes of canine mammary carcinomas assessed by immunohistochemistry

    Directory of Open Access Journals (Sweden)

    Sarli Giuseppe

    2010-01-01

    Full Text Available Abstract Background Human breast cancer is classified by gene expression profile into subtypes consisting of two hormone (oestrogen and/or progesterone receptor-positive types (luminal-like A and luminal-like B and three hormone receptor-negative types [human epidermal growth factor receptor 2-expressing, basal-like, and unclassified ("normal-like"]. Immunohistochemical surrogate panels are also proposed to potentially identify the molecular-based groups. The present study aimed to apply an immunohistochemical panel (anti-ER, -PR, -ERB-B2, -CK 5/6 and -CK14 in a series of canine malignant mammary tumours to verify the molecular-based classification, its correlation with invasion and grade, and its use as a prognostic aid in veterinary practice. Results Thirty-five tumours with luminal pattern (ER+ and PR+ were subgrouped into 13 A type and 22 B type, if ERB-B2 positive or negative. Most luminal-like A and basal-like tumours were grade 1 carcinomas, while the percentage of luminal B tumours was higher in grades 2 and 3 (Pearson Chi-square P = 0.009. No difference in the percentage of molecular subtypes was found between simple and complex/mixed carcinomas (Pearson Chi-square P = 0.47. No significant results were obtained by survival analysis, even if basal-like tumours had a more favourable prognosis than luminal-like lesions. Conclusion The panel of antibodies identified only three tumour groups (luminal-like A and B, and basal-like in the dog. Even though canine mammary tumours may be a model of human breast cancer, the existence of the same carcinoma molecular subtypes in women awaits confirmation. Canine mammary carcinomas show high molecular heterogeneity, which would benefit from a classification based on molecular differences. Stage and grade showed independent associations with survival in the multivariate regression, while molecular subtype grouping and histological type did not show associations. This suggests that caution should be

  9. Charge transport and rectification in molecular junctions formed with carbon-based electrodes.

    Science.gov (United States)

    Kim, Taekyeong; Liu, Zhen-Fei; Lee, Chulho; Neaton, Jeffrey B; Venkataraman, Latha

    2014-07-29

    Molecular junctions formed using the scanning-tunneling-microscope-based break-junction technique (STM-BJ) have provided unique insight into charge transport at the nanoscale. In most prior work, the same metal, typically Au, Pt, or Ag, is used for both tip and substrate. For such noble metal electrodes, the density of electronic states is approximately constant within a narrow energy window relevant to charge transport. Here, we form molecular junctions using the STM-BJ technique, with an Au metal tip and a microfabricated graphite substrate, and measure the conductance of a series of graphite/amine-terminated oligophenyl/Au molecular junctions. The remarkable mechanical strength of graphite and the single-crystal properties of our substrates allow measurements over few thousand junctions without any change in the surface properties. We show that conductance decays exponentially with molecular backbone length with a decay constant that is essentially the same as that for measurements with two Au electrodes. More importantly, despite the inherent symmetry of the oligophenylamines, we observe rectification in these junctions. State-of-art ab initio conductance calculations are in good agreement with experiment, and explain the rectification. We show that the highly energy-dependent graphite density of states contributes variations in transmission that, when coupled with an asymmetric voltage drop across the junction, leads to the observed rectification. Together, our measurements and calculations show how functionality may emerge from hybrid molecular-scale devices purposefully designed with different electrodes beyond the so-called "wide band limit," opening up the possibility of assembling molecular junctions with dissimilar electrodes using layered 2D materials.

  10. [Molecular genetic bases of adaptation processes and approaches to their analysis].

    Science.gov (United States)

    Salmenkova, E A

    2013-01-01

    Great interest in studying the molecular genetic bases of the adaptation processes is explained by their importance in understanding evolutionary changes, in the development ofintraspecific and interspecific genetic diversity, and in the creation of approaches and programs for maintaining and restoring the population. The article examines the sources and conditions for generating adaptive genetic variability and contribution of neutral and adaptive genetic variability to the population structure of the species; methods for identifying the adaptive genetic variability on the genome level are also described. Considerable attention is paid to the potential of new technologies of genome analysis, including next-generation sequencing and some accompanying methods. In conclusion, the important role of the joint use of genomics and proteomics approaches in understanding the molecular genetic bases of adaptation is emphasized.

  11. Sputum-Based Molecular Biomarkers for the Early Detection of Lung Cancer: Limitations and Promise

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Connie E. [Department of Medicine, Division of Pulmonary, Critical Care and Sleep Medicine. 462 First Avenue, NBV 7N24, New York, NY 10016 (United States); Tchou-Wong, Kam-Meng; Rom, William N., E-mail: william.rom@nyumc.org [Department of Medicine, Division of Pulmonary, Critical Care and Sleep Medicine. 462 First Avenue, NBV 7N24, New York, NY 10016 (United States); Department of Environmental Medicine, New York University School of Medicine, 57 Old Forge Road, Tuxedo, NY 10987 (United States)

    2011-07-19

    Lung cancer is the leading cause of cancer deaths, with an overall survival of 15% at five years. Biomarkers that can sensitively and specifically detect lung cancer at early stage are crucial for improving this poor survival rate. Sputum has been the target for the discovery of non-invasive biomarkers for lung cancer because it contains airway epithelial cells, and molecular alterations identified in sputum are most likely to reflect tumor-associated changes or field cancerization caused by smoking in the lung. Sputum-based molecular biomarkers include morphology, allelic imbalance, promoter hypermethylation, gene mutations and, recently, differential miRNA expression. To improve the sensitivity and reproducibility of sputum-based biomarkers, we recommend standardization of processing protocols, bronchial epithelial cell enrichment, and identification of field cancerization biomarkers.

  12. A chemically powered unidirectional rotary molecular motor based on a palladium redox cycle

    Science.gov (United States)

    Collins, Beatrice S. L.; Kistemaker, Jos C. M.; Otten, Edwin; Feringa, Ben L.

    2016-09-01

    The conversion of chemical energy to drive directional motion at the molecular level allows biological systems, ranging from subcellular components to whole organisms, to perform a myriad of dynamic functions and respond to changes in the environment. Directional movement has been demonstrated in artificial molecular systems, but the fundamental motif of unidirectional rotary motion along a single-bond rotary axle induced by metal-catalysed transformation of chemical fuels has not been realized, and the challenge is to couple the metal-centred redox processes to stepwise changes in conformation to arrive at a full unidirectional rotary cycle. Here, we present the design of an organopalladium-based motor and the experimental demonstration of a 360° unidirectional rotary cycle using simple chemical fuels. Exploiting fundamental reactivity principles in organometallic chemistry enables control of directional rotation and offers the potential of harnessing the wealth of opportunities offered by transition-metal-based catalytic conversions to drive motion and dynamic functions.

  13. Efficient electronic coupling and improved stability with dithiocarbamate-based molecular junctions

    Science.gov (United States)

    von Wrochem, Florian; Gao, Deqing; Scholz, Frank; Nothofer, Heinz-Georg; Nelles, Gabriele; Wessels, Jurina M.

    2010-08-01

    Molecular electronic devices require stable and highly conductive contacts between the metal electrodes and molecules. Thiols and amines are widely used to attach molecules to metals, but they form poor electrical contacts and lack the robustness required for device applications. Here, we demonstrate that dithiocarbamates provide superior electrical contact and thermal stability when compared to thiols on metals. Ultraviolet photoelectron spectroscopy and density functional theory show the presence of electronic states at 0.6 eV below the Fermi level of Au, which effectively reduce the charge injection barrier across the metal-molecule interface. Charge transport measurements across oligophenylene monolayers reveal that the conductance of terphenyl-dithiocarbamate junctions is two orders of magnitude higher than that of terphenyl-thiolate junctions. The stability and low contact resistance of dithiocarbamate-based molecular junctions represent a significant step towards the development of robust, organic-based electronic circuits.

  14. Sputum-Based Molecular Biomarkers for the Early Detection of Lung Cancer: Limitations and Promise

    International Nuclear Information System (INIS)

    Lung cancer is the leading cause of cancer deaths, with an overall survival of 15% at five years. Biomarkers that can sensitively and specifically detect lung cancer at early stage are crucial for improving this poor survival rate. Sputum has been the target for the discovery of non-invasive biomarkers for lung cancer because it contains airway epithelial cells, and molecular alterations identified in sputum are most likely to reflect tumor-associated changes or field cancerization caused by smoking in the lung. Sputum-based molecular biomarkers include morphology, allelic imbalance, promoter hypermethylation, gene mutations and, recently, differential miRNA expression. To improve the sensitivity and reproducibility of sputum-based biomarkers, we recommend standardization of processing protocols, bronchial epithelial cell enrichment, and identification of field cancerization biomarkers

  15. Polymerase chain reaction-based molecular diagnosis of cutaneous infections in dermatopathology.

    Science.gov (United States)

    Swick, Brian L

    2012-12-01

    Conventional methods, including microscopy, culture, and serologic studies, are a mainstay in the diagnosis of cutaneous infection. However, owing to limitations associated with these techniques, such as low sensitivity for standard microscopy and in the case of culture delay in diagnosis, polymerase chain-reaction based molecular techniques have taken on an expanding role in the diagnosis of infectious processes in dermatopathology. In particular, these assays are a useful adjunct in the diagnosis of cutaneous tuberculosis, atypical mycobacterial infection, leprosy, Lyme disease, syphilis, rickettsioses, leishmaniasis, and some fungal and viral infections. Already in the case of tuberculosis and atypical mycobacterial infection, standardized polymerase chain-reaction assays are commonly used for diagnostic purposes. With time, additional molecular-based techniques will decrease in cost and gain increased standardization, thus delivering rapid diagnostic confirmation for many difficult-to-diagnose cutaneous infections from standard formalin-fixed paraffin-embedded tissue specimens.

  16. Arylazopyrazoles as Light-Responsive Molecular Switches in Cyclodextrin-Based Supramolecular Systems.

    Science.gov (United States)

    Stricker, Lucas; Fritz, Eva-Corinna; Peterlechner, Martin; Doltsinis, Nikos L; Ravoo, Bart Jan

    2016-04-01

    A simple and high yield synthesis of water-soluble arylazopyrazoles (AAPs) featuring superior photophysical properties is reported. The introduction of a carboxylic acid allows the diverse functionalization of AAPs. Based on structural modifications of the switching unit the photophysical properties of the AAPs could be tuned to obtain molecular switches with favorable photostationary states. Furthermore, AAPs form stable and light-responsive host-guest complexes with β-cyclodextrin (β-CD). Our most efficient AAP shows binding affinities comparable to azobenzenes, but more effective switching and higher thermal stability of the Z-isomer. As a proof-of-principle, we investigated two CD-based supramolecular systems, containing either cyclodextrin vesicles (CDVs) or cyclodextrin-functionalized gold nanoparticles (CDAuNPs), which revealed excellent reversible, light-responsive aggregation and dispersion behavior. To conclude, AAPs have great potential to be incorporated as molecular switches in highly demanding and multivalent photoresponsive systems. PMID:26972671

  17. Important issues facing model-based approaches to tunneling transport in molecular junctions

    CERN Document Server

    Baldea, Ioan

    2015-01-01

    Extensive studies on thin films indicated a generic cubic current-voltage $I-V$ dependence as a salient feature of charge transport by tunneling. A quick glance at $I-V$ data for molecular junctions suggests a qualitatively similar behavior. This would render model-based studies almost irrelevant, since, whatever the model, its parameters can always be adjusted to fit symmetric (asymmetric) $I-V$ curves characterized by two (three) expansion coefficients. Here, we systematically examine popular models based on tunneling barrier or tight-binding pictures and demonstrate that, for a quantitative description at biases of interest ($V$ slightly higher than the transition voltage $V_t$), cubic expansions do not suffice. A detailed collection of analytical formulae as well as their conditions of applicability are presented to facilitate experimentalists colleagues to process and interpret their experimental data by obtained by measuring currents in molecular junctions. We discuss in detail the limits of applicabili...

  18. Bases moleculares de la cancerización de cavidad oral Molecular basis on oral cavity cancerization

    Directory of Open Access Journals (Sweden)

    M.A. González-Moles

    2008-02-01

    Full Text Available Se presenta una revisión bibliográfica breve sobre los principales aspectos moleculares de interés en la cancerización de cavidad oral. Se hace referencia a los conocimientos más recientes sobre las aberraciones cromosómicas más comunes y las alteraciones de los oncogenes y genes supresores tumorales que están implicados en la carcinogénesis oral. Así mismo, se resume la teoría molecular actual que explica el proceso de cancerización de campo.A review about the main molecular aspects on oral cavity cancerization is presented, with special reference to the common chromosomal aberration, oncogenes and tumour suppressor genes implied in oral carcinogenesis. A summary about molecular theory explaining the field cancerization process is also presented.

  19. Cellulose acetate-based molecularly imprinted polymeric membrane for separation of vanillin and o-vanillin

    OpenAIRE

    Chunjing Zhang; Shian Zhong; Zhengpeng Yang

    2008-01-01

    Cellulose acetate-based molecularly imprinted polymeric membranes were prepared using vanillin as template molecule. The microscopic structure of the resultant polymeric membranes was characterized by SEM and FTIR spectroscopy, and the selective binding properties and separation capacity of the membranes for vanillin and o-vanillin were tested with binding experiments and separate experiments, respectively. The results showed that the vanillin-imprinted polymeric membranes displayed higher bi...

  20. Molecular-Based Assay for Simultaneous Detection of Four Plasmodium spp. and Wuchereria bancrofti Infections

    OpenAIRE

    MEHLOTRA, RAJEEV K.; Gray, Laurie R; Blood-Zikursh, Melinda J.; Kloos, Zachary; Henry-Halldin, Cara N.; Tisch, Daniel J.; Thomsen, Edward; Reimer, Lisa; Kastens, Will; Baea, Manasseh; Baea, Kaye; Baisor, Moses; Tarongka, Nandao; Kazura, James W; Zimmerman, Peter A

    2010-01-01

    Four major malaria-causing Plasmodium spp. and lymphatic filariasis-causing Wuchereria bancrofti are co-endemic in many tropical and sub-tropical regions. Among molecular diagnostic assays, multiplex polymerase chain reaction (PCR)–based assays for the simultaneous detection of DNAs from these parasite species are currently available only for P. falciparum and W. bancrofti or P. vivax and W. bancrofti. Using a post-PCR oligonucleotide ligation detection reaction–fluorescent microsphere assay ...

  1. Multi-scale computational framework for evaluating of the performance of molecular based flash cells

    OpenAIRE

    Georgiev, Vihar; Asenov, Asen

    2015-01-01

    In this work we present a multi-scale computational framework for evaluation of statistical variability in a molecular based non-volatile memory cell. As a test case we analyse a BULK flash cell with polyoxometalates (POM) inorganic molecules used as storage centres. We focuse our discussions on the methodology and development of our innovative and unique computational framework. The capability of the discussed multi-scale approach is demonstrated by establishing a link between the threshold ...

  2. Prediction of Substrate-Enzyme-Product Interaction Based on Molecular Descriptors and Physicochemical Properties

    OpenAIRE

    Bing Niu; Guohua Huang; Linfeng Zheng; Xueyuan Wang; Fuxue Chen; Yuhui Zhang; Tao Huang

    2013-01-01

    It is important to correctly and efficiently predict the interaction of substrate-enzyme and to predict their product in metabolic pathway. In this work, a novel approach was introduced to encode substrate/product and enzyme molecules with molecular descriptors and physicochemical properties, respectively. Based on this encoding method, KNN was adopted to build the substrate-enzyme-product interaction network. After selecting the optimal features that are able to represent the main factors of...

  3. Dithienogermole-based solution-processed molecular solar cells with efficiency over 9.

    Science.gov (United States)

    Gupta, Vinay; Lai, Lai Fan; Datt, Ram; Chand, Suresh; Heeger, Alan J; Bazan, Guillermo C; Singh, Surya Prakash

    2016-06-30

    A molecular donor of intermediate dimensions based on dithienogermole (DTG) as the central electron rich unit, coded as DTG(FBT2Th2)2, was designed and synthesized for use in bulk heterojunction, solution-processed organic solar cells. Under optimized conditions, a maximum power conversion efficiency (PCE) of 9.1% can be achieved with [6,6]-phenyl C71-butyric acid methyl ester (PC71BM) as the acceptor semiconductor component. PMID:27321642

  4. Reusable molecular sensor based on photonic activation control of DNA probes

    OpenAIRE

    Nishimura, Takahiro; Ogura, Yusuke; Tanida, Jun

    2012-01-01

    We propose a photoactivatable and resettable molecular sensor using DNA probes. The functionality is achieved by reversible change of DNA structure induced via photonic signals. Based on the mechanism, the sensor can detect target molecules at a desired instant and can be returned to its initial state after detection. The experimental results demonstrate that the concentrations of the target molecules are detected correctly and repeatedly according to the light signal.

  5. Remote Detection of Xenon-based Molecular Sensors and the Development of Novel Paramagnetic Agents

    OpenAIRE

    Smith, Monica A.

    2012-01-01

    Applications of laser-polarized xenon nuclear magnetic resonance (NMR) spectroscopy and imaging have grown in number due to the exceptional sensitivity of xenon to its local environment. When paired with microfluidic technology, xenon-based molecular sensors (XBMS) have the potential to be used in a broad range of applications from medical devices to geochemistry. Detection of XBMS on a microfluidic chip requires remote detection NMR methodology, where the encoding and detection of aqueous...

  6. X-ray MCD Measurements in a high Tc molecular-based magnet

    NARCIS (Netherlands)

    Arrio, M.-A.; Sainctavit, Ph.; Cartier dit Moulin, Ch.; Brouder, Ch.; Groot, F.M.F. de; Mallah, T.; Verdaguer, M.

    2001-01-01

    The molecular based magnet Cs^(I)[Ni^(II)Cr^(III)(CN)6]. 2H2O is a ferromagnet with a Curie temperature Tc = 90 K. Its structure consists of face centred cubic lattice of Ni^(II) ions connected by Cr(CN)6 entities. We have recorded X-ray Magnetic Circular Dichroism (XMCD) at nickel L2,3 edges. It cl

  7. Measurement of Magnetic Moment at the Atomic Scale in a High TC Molecular Based Magnet

    NARCIS (Netherlands)

    Arrio, M.-A.; Sainctavit, Ph.; Cartier dit Moulin, Ch.; Brouder, Ch.; Groot, F.M.F. de; Mallah, T.; Verdaguer, M.

    2001-01-01

    The molecular-based magnet Cs^(I) [Ni^(II) Cr^(III) (CN)6]-2H2O is a ferromagnetic with a Curie temperature TC ) 90 K. Its structure consists of face-centered cubic lattice of Ni^(II) ions connected by Cr(CN)6 entities. We have recorded X-ray magnetic circular dichroism (XMCD) at nickel L2,3 edges.

  8. Synthetic molecular systems based on porphyrins as models for the study of energy transfer in photosynthesis

    Science.gov (United States)

    Konovalova, Nadezhda V.; Evstigneeva, Rima P.; Luzgina, Valentina N.

    2001-11-01

    The published data on the synthesis and photochemical properties of porphyrin-based molecular ensembles which represent models of natural photosynthetic light-harvesting complexes are generalised and systematised. The dependence of the transfer of excitation energy on the distance between donor and acceptor components, their mutual arrangement, electronic and environmental factors are discussed. Two mechanisms of energy transfer reactions, viz., 'through space' and 'through bond', are considered. The bibliography includes 96 references.

  9. Molecular Characterization of Soil Ammonia-Oxidizing Bacteria Based on the Genes Encoding Ammonia Monooxygenase

    OpenAIRE

    Alzerreca, Jose Javier

    1999-01-01

    Ammonia-oxidizing bacteria (AOB) are chemolithotrophs that oxidize ammonia/ammonium to nitrite in a two-step process to obtain energy for survival. AOB are difficult to isolate from the environment and iso lated strains may not represent the diversity in soil. A genetic database and molecular tools were developed based on the ammonia monooxygenase (AMO) encoding genes that can be used to assess the diversity of AOB that exist in soil and aquatic environments without the isolation of pure cult...

  10. Leptin replacement improves cognitive development.

    Directory of Open Access Journals (Sweden)

    Gilberto J Paz-Filho

    Full Text Available BACKGROUND: Leptin changes brain structure, neuron excitability and synaptic plasticity. It also regulates the development and function of feeding circuits. However, the effects of leptin on neurocognitive development are unknown. OBJECTIVE: To evaluate the effect of leptin on neurocognitive development. METHODOLOGY: A 5-year-old boy with a nonconservative missense leptin gene mutation (Cys-to-Thr in codon 105 was treated with recombinant methionyl human leptin (r-metHuLeptin at physiologic replacement doses of 0.03 mg/kg/day. Cognitive development was assessed using the Differential Ability Scales (DAS, a measure of general verbal and nonverbal functioning; and selected subtests from the NEPSY, a measure of neuropsychological functioning in children. PRINCIPAL FINDINGS: Prior to treatment, the patient was morbidly obese, hypertensive, dyslipidemic, and hyperinsulinemic. Baseline neurocognitive tests revealed slower than expected rates of development (developmental age lower than chronological age in a majority of the areas assessed. After two years, substantial increases in the rates of development in most neurocognitive domains were apparent, with some skills at or exceeding expectations based on chronological age. We also observed marked weight loss and resolution of hypertension, dyslipidemia and hyperinsulinemia. CONCLUSIONS: We concluded that replacement with r-metHuLeptin is associated with weight loss and changes in rates of development in many neurocognitive domains, which lends support to the hypothesis that, in addition to its role in metabolism, leptin may have a cognitive enhancing role in the developing central nervous system. TRIAL REGISTRATION: ClinicalTrials.gov NCT00659828.

  11. Molecular phylogeny of Toxoplasmatinae: comparison between inferences based on mitochondrial and apicoplast genetic sequences

    Directory of Open Access Journals (Sweden)

    Michelle Klein Sercundes

    2016-03-01

    Full Text Available Abstract Phylogenies within Toxoplasmatinae have been widely investigated with different molecular markers. Here, we studied molecular phylogenies of the Toxoplasmatinae subfamily based on apicoplast and mitochondrial genes. Partial sequences of apicoplast genes coding for caseinolytic protease (clpC and beta subunit of RNA polymerase (rpoB, and mitochondrial gene coding for cytochrome B (cytB were analyzed. Laboratory-adapted strains of the closely related parasites Sarcocystis falcatula and Sarcocystis neurona were investigated, along with Neospora caninum, Neospora hughesi, Toxoplasma gondii (strains RH, CTG and PTG, Besnoitia akodoni, Hammondia hammondiand two genetically divergent lineages of Hammondia heydorni. The molecular analysis based on organellar genes did not clearly differentiate between N. caninum and N. hughesi, but the two lineages of H. heydorni were confirmed. Slight differences between the strains of S. falcatula and S. neurona were encountered in all markers. In conclusion, congruent phylogenies were inferred from the three different genes and they might be used for screening undescribed sarcocystid parasites in order to ascertain their phylogenetic relationships with organisms of the family Sarcocystidae. The evolutionary studies based on organelar genes confirm that the genusHammondia is paraphyletic. The primers used for amplification of clpC and rpoB were able to amplify genetic sequences of organisms of the genus Sarcocystisand organisms of the subfamily Toxoplasmatinae as well.

  12. Molecular phylogeny of Toxoplasmatinae: comparison between inferences based on mitochondrial and apicoplast genetic sequences.

    Science.gov (United States)

    Sercundes, Michelle Klein; Valadas, Samantha Yuri Oshiro Branco; Keid, Lara Borges; Oliveira, Tricia Maria Ferreira Souza; Ferreira, Helena Lage; Vitor, Ricardo Wagner de Almeida; Gregori, Fábio; Soares, Rodrigo Martins

    2016-01-01

    Phylogenies within Toxoplasmatinae have been widely investigated with different molecular markers. Here, we studied molecular phylogenies of the Toxoplasmatinae subfamily based on apicoplast and mitochondrial genes. Partial sequences of apicoplast genes coding for caseinolytic protease (clpC) and beta subunit of RNA polymerase (rpoB), and mitochondrial gene coding for cytochrome B (cytB) were analyzed. Laboratory-adapted strains of the closely related parasites Sarcocystis falcatula and Sarcocystis neurona were investigated, along with Neospora caninum, Neospora hughesi, Toxoplasma gondii (strains RH, CTG and PTG), Besnoitia akodoni, Hammondia hammondiand two genetically divergent lineages of Hammondia heydorni. The molecular analysis based on organellar genes did not clearly differentiate between N. caninum and N. hughesi, but the two lineages of H. heydorni were confirmed. Slight differences between the strains of S. falcatula and S. neurona were encountered in all markers. In conclusion, congruent phylogenies were inferred from the three different genes and they might be used for screening undescribed sarcocystid parasites in order to ascertain their phylogenetic relationships with organisms of the family Sarcocystidae. The evolutionary studies based on organelar genes confirm that the genus Hammondia is paraphyletic. The primers used for amplification of clpC and rpoB were able to amplify genetic sequences of organisms of the genus Sarcocystisand organisms of the subfamily Toxoplasmatinae as well. PMID:27007245

  13. Feasibility study of molecular memory device based on DNA using methylation to store information

    Science.gov (United States)

    Jiang, Liming; Qiu, Wanzhi; Al-Dirini, Feras; Hossain, Faruque M.; Evans, Robin; Skafidas, Efstratios

    2016-07-01

    DNA, because of its robustness and dense information storage capability, has been proposed as a potential candidate for next-generation storage media. However, encoding information into the DNA sequence requires molecular synthesis technology, which to date is costly and prone to synthesis errors. Reading the DNA strand information is also complex. Ideally, DNA storage will provide methods for modifying stored information. Here, we conduct a feasibility study investigating the use of the DNA 5-methylcytosine (5mC) methylation state as a molecular memory to store information. We propose a new 1-bit memory device and study, based on the density functional theory and non-equilibrium Green's function method, the feasibility of electrically reading the information. Our results show that changes to methylation states lead to changes in the peak of negative differential resistance which can be used to interrogate memory state. Our work demonstrates a new memory concept based on methylation state which can be beneficial in the design of next generation DNA based molecular electronic memory devices.

  14. Frequency and Energy-Based Replacement Scheme for Heterogeneous Drive%组合盘中结合访问次数与能量代价的文件缓存替换策略

    Institute of Scientific and Technical Information of China (English)

    周健; 杨良怀; 龚卫华

    2012-01-01

    如何有效地降低存储子系统能耗是近几年研究的热点议题.新型非易失、抗震、低功耗闪存及固态盘的出现给存储子系统节能带来了新的机会.但其每单位价格昂贵,目前难以替代硬盘的角色.结合硬盘和固态盘的优势,本文采用组合盘(由硬盘和固态盘组成)节能.结合文件访问次数和能量代价,我们提出了改进的文件缓存替换策略FEBR(Frequency&Energy-based replacement).实验采用两个真实办公用户数据,结果表明组合盘方案是可行的,节能百分比可达70%~80%;与经典替换算法、最新较好的ARC算法以及理想最优页面OPT算法进行了详细比较,FEBR优于其它策略.%How to reduce the energy consumption of storage sub-system effectively has gained a lot of attention these years. The emergence of non-volatile, shock resistant and low power flash memory and solid state driver (SSD) brings a new opportunity for power-saving in storage sub-system. However, it still cannot totally replace hard disk for its higher cost per storage unit This paper focuses on the heterogeneous drive scheme (heter-Drive for short) for both energy-conservation. By considering both file access frequencies and energy cost, we propose an improved file cache replacement scheme called FEBR (Frequency and Energy-based Replacement). We collected four real-world office users' file access data for experiments. The results show that heter-Drive does works well and saves as high as 70% ~ 80% of energy; the extensive comparisons with the classic replacement algorithms, the widely used ARC and the optimal algorithm OPT show that FEBR is consistently better than other alternatives.

  15. Fiber optic profenofos sensor based on surface plasmon resonance technique and molecular imprinting.

    Science.gov (United States)

    Shrivastav, Anand M; Usha, Sruthi P; Gupta, Banshi D

    2016-05-15

    A successful approach for the fabrication and characterization of an optical fiber sensor for the detection of profenofos based on surface plasmon resonance (SPR) and molecular imprinting is introduced. Molecular imprinting technology is used for the creation of three dimensional binding sites having complementary shape and size of the specific template molecule over a polymer for the recognition of the same. Binding of template molecule with molecularly imprinted polymer (MIP) layer results in the change in the dielectric nature of the sensing surface (polymer) and is identified by SPR technique. Spectral interrogation method is used for the characterization of the sensing probe. The operating profenofos concentration range of the sensor is from 10(-4) to 10(-1)µg/L. A red shift of 18.7 nm in resonance wavelength is recorded for this profenofos concentration range. The maximum sensitivity of the sensor is 12.7 nm/log (µg/L) at 10(-4)µg/L profenofos concentration. Limit of detection (LOD) of the sensor is found to be 2.5×10(-6)µg/L. Selectivity measurements predict the probe highly selective for the profenofos molecule. Besides high sensitivity due to SPR technique and selectivity due to molecular imprinting, proposed sensor has numerous other advantages like immunity to electromagnetic interference, fast response, low cost and capability of online monitoring and remote sensing of analyte due to the fabrication of the probe on optical fiber. PMID:26706813

  16. Which, when and why? Rational use of tissue-based molecular testing in localized prostate cancer.

    Science.gov (United States)

    Ross, A E; D'Amico, A V; Freedland, S J

    2016-03-01

    An increased molecular understanding of localized prostate cancer and the improved ability for molecular testing of pathologic tissue has led to the development of multiple clinical assays. Here we review the relevant molecular biology of localized prostate cancer, currently available tissue-based tests and describe which is best supported for use in various clinical scenarios. Literature regarding testing of human prostate cancer tissue with Ki-67, PTEN (by immunohistochemistry (IHC) or fluroescence in situ hybridization (FISH)), ProMark, Prolaris, OncotypeDX Prostate and Decipher was reviewed to allow for generation of expert opinions. At diagnosis, evaluation of PTEN status, use of ProMark or OncotypeDX Prostate in men with Gleason 6 or 3+4=7 disease may help guide the use of active surveillance. For men with Gleason 7 or above disease considering watchful waiting, Ki-67 and Prolaris add independent prognostic information. For those men who have undergone prostatectomy and have adverse pathology, Decipher testing may aid in the decision to undergo adjuvant radiation. Newly available molecular tests bring opportunities to improve decision making for men with localized prostate cancer. A review of the currently available data suggests clinical scenarios for which each of these tests may have the greatest utility. PMID:26123120

  17. Molecular phylogeny and evolution of Scomber (Teleostei: Scombridae) based on mitochondrial and nuclear DNA sequences

    Institute of Scientific and Technical Information of China (English)

    CHENG Jiao; GAO Tianxiang; MIAO Zhenqing; YANAGIMOTO Takashi

    2011-01-01

    A molecular phylogenetic analysis of the genus Scomber was conducted based on mitochondrial (COI, Cyt b and control region) and nuclear (5S rDNA) DNA sequence data in multigene perspective. A variety of phylogenetic analytic methods were used to clarify the current taxonomic classification and to assess phylogenetic relationships and the evolutionary history of this genus. The present study produced a well-resolved phylogeny that strongly supported the monophyly of Scomber. We confirmed that S. japonicus and S. colias were genetically distinct. Although morphologically and ecologically similar to S. colias, the molecular data showed that S. japonicus has a greater molecular affinity with S. australasicus, which conflicts with the traditional taxonomy. This phyiogenetic pattern was corroborated by the mtDNA data, but incompletely by the nuclear DNA data. Phylogenetic concordance between the mitochondrial and nuclear DNA regions for the basal nodes supports an Atlantic origin for Scomber. The present-day geographic ranges of the species were compared with the resultant molecular phylogeny derived from partition Bayesian analyses of the combined data sets to evaluate possible dispersal routes of the genus. The present-day geographic distribution of Scomber species might be best ascribed to multiple dispersal events. In addition, our results suggest that phylogenies derived from multiple genes and long sequences exhibited improved phylogenetic resolution, from which we conclude that the phylogenetic reconstruction is a reliable representation of the evolutionary history of Scomber.

  18. Characterization-Based Molecular Design of Biofuel Additives Using Chemometric and Property Clustering Techniques

    Directory of Open Access Journals (Sweden)

    Subin eHada

    2014-06-01

    Full Text Available In this work, multivariate characterization data such as infrared (IR spectroscopy was used as a source of descriptor data involving information on molecular architecture for designing structured molecules with tailored properties. Application of multivariate statistical techniques such as principal component analysis (PCA allowed capturing important features of the molecular architecture from complex data to build appropriate latent variable models. Combining the property clustering techniques and group contribution methods (GCM based on characterization data in a reverse problem formulation enabled identifying candidate components by combining or mixing molecular fragments until the resulting properties match the targets. The developed methodology is demonstrated using molecular design of biodiesel additive which when mixed with off-spec biodiesel produces biodiesel that meets the desired fuel specifications. The contribution of this work is that the complex structures and orientations of the molecule can be included in the design, thereby allowing enumeration of all feasible candidate molecules that matched the identified target but were not part of original training set of molecules.

  19. Fiber optic profenofos sensor based on surface plasmon resonance technique and molecular imprinting.

    Science.gov (United States)

    Shrivastav, Anand M; Usha, Sruthi P; Gupta, Banshi D

    2016-05-15

    A successful approach for the fabrication and characterization of an optical fiber sensor for the detection of profenofos based on surface plasmon resonance (SPR) and molecular imprinting is introduced. Molecular imprinting technology is used for the creation of three dimensional binding sites having complementary shape and size of the specific template molecule over a polymer for the recognition of the same. Binding of template molecule with molecularly imprinted polymer (MIP) layer results in the change in the dielectric nature of the sensing surface (polymer) and is identified by SPR technique. Spectral interrogation method is used for the characterization of the sensing probe. The operating profenofos concentration range of the sensor is from 10(-4) to 10(-1)µg/L. A red shift of 18.7 nm in resonance wavelength is recorded for this profenofos concentration range. The maximum sensitivity of the sensor is 12.7 nm/log (µg/L) at 10(-4)µg/L profenofos concentration. Limit of detection (LOD) of the sensor is found to be 2.5×10(-6)µg/L. Selectivity measurements predict the probe highly selective for the profenofos molecule. Besides high sensitivity due to SPR technique and selectivity due to molecular imprinting, proposed sensor has numerous other advantages like immunity to electromagnetic interference, fast response, low cost and capability of online monitoring and remote sensing of analyte due to the fabrication of the probe on optical fiber.

  20. NGS-based Molecular diagnosis of 105 eyeGENE(®) probands with Retinitis Pigmentosa.

    Science.gov (United States)

    Ge, Zhongqi; Bowles, Kristen; Goetz, Kerry; Scholl, Hendrik P N; Wang, Feng; Wang, Xinjing; Xu, Shan; Wang, Keqing; Wang, Hui; Chen, Rui

    2015-12-15

    The National Ophthalmic Disease Genotyping and Phenotyping Network (eyeGENE(®)) was established in an effort to facilitate basic and clinical research of human inherited eye disease. In order to provide high quality genetic testing to eyeGENE(®)'s enrolled patients which potentially aids clinical diagnosis and disease treatment, we carried out a pilot study and performed Next-generation sequencing (NGS) based molecular diagnosis for 105 Retinitis Pigmentosa (RP) patients randomly selected from the network. A custom capture panel was designed, which incorporated 195 known retinal disease genes, including 61 known RP genes. As a result, disease-causing mutations were identified in 52 out of 105 probands (solving rate of 49.5%). A total of 82 mutations were identified, and 48 of them were novel. Interestingly, for three probands the molecular diagnosis was inconsistent with the initial clinical diagnosis, while for five probands the molecular information suggested a different inheritance model other than that assigned by the physician. In conclusion, our study demonstrated that NGS target sequencing is efficient and sufficiently precise for molecular diagnosis of a highly heterogeneous patient cohort from eyeGENE(®).

  1. Synchrotron based mass spectrometry to investigate the molecular properties of mineral-organic associations

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Suet Yi; Kleber, Markus; Takahashi, Lynelle K.; Nico, Peter; Keiluweit, Marco; Ahmed, Musahid

    2013-04-01

    Soil organic matter (OM) is important because its decay drives life processes in the biosphere. Analysis of organic compounds in geological systems is difficult because of their intimate association with mineral surfaces. To date there is no procedure capable of quantitatively separating organic from mineral phases without creating artifacts or mass loss. Therefore, analytical techniques that can (a) generate information about both organic and mineral phases simultaneously and (b) allow the examination of predetermined high-interest regions of the sample as opposed to conventional bulk analytical techniques are valuable. Laser Desorption Synchrotron Postionization (synchrotron-LDPI) mass spectrometry is introduced as a novel analytical tool to characterize the molecular properties of organic compounds in mineral-organic samples from terrestrial systems, and it is demonstrated that when combined with Secondary Ion Mass Spectrometry (SIMS), can provide complementary information on mineral composition. Mass spectrometry along a decomposition gradient in density fractions, verifies the consistency of our results with bulk analytical techniques. We further demonstrate that by changing laser and photoionization energies, variations in molecular stability of organic compounds associated with mineral surfaces can be determined. The combination of synchrotron-LDPI and SIMS shows that the energetic conditions involved in desorption and ionization of organic matter may be a greater determinant of mass spectral signatures than the inherent molecular structure of the organic compounds investigated. The latter has implications for molecular models of natural organic matter that are based on mass spectrometric information.

  2. Urban chaos and replacement dynamics in nature and society

    Science.gov (United States)

    Chen, Yanguang

    2014-11-01

    Replacements resulting from competition are ubiquitous phenomena in both nature and society. The evolution of a self-organized system is always a physical process substituting one type of components for another type of components. A logistic model of replacement dynamics has been proposed in terms of technical innovation and urbanization, but it fails to arouse widespread attention in the academia. This paper is devoted to laying the foundations of general replacement principle by using analogy and induction. The empirical base of this study is urban replacement, including urbanization and urban growth. The sigmoid functions can be employed to model various processes of replacement. Many mathematical methods such as allometric scaling and head/tail breaks can be applied to analyzing the processes and patterns of replacement. Among varied sigmoid functions, the logistic function is the basic and the simplest model of replacement dynamics. A new finding is that replacement can be associated with chaos in a nonlinear system, e.g., urban chaos is just a part of replacement dynamics. The aim of developing replacement theory is at understanding complex interaction and conversion. This theory provides a new way of looking at urbanization, technological innovation and diffusion, Volterra-Lotka’s predator-prey interaction, man-land relation, and dynastic changes resulting from peasant uprising, and all that. Especially, the periodic oscillations and chaos of replacement dynamics can be used to explain and predict the catastrophic occurrences in the physical and human systems.

  3. OPTIMAL MAINTENANCE AND REPLACEMENT OF EXTRACTION MACHINERY

    Institute of Scientific and Technical Information of China (English)

    Suresh P.SETHI; Hong-Mo YEH; Rong ZHANG; Andrew K.S.JARDINE

    2008-01-01

    This paper considers a problem of optimal preventive maintenance and replacement schedule ofequipment devoted to extracting resources from known deposits. Typical examples are oil drills, mine shovels, etc. At most one replacement of the existing machinery by a new one is allowed. The problem is formulated as an optimal control problem subject to the state constraint that the remaining deposit at any given time is nonnegative. We show that the optimal preventive maintenance, production rates, and the replacement and salvage times of the existing machinery and the new one, if required, can be obtained by solving sequentially a series of free-end-point optimal control problems. Moreover, an algorithm based on this result is developed and used to solve two illustrative examples.

  4. Adaptive Replacement Strategies for MOEA/D.

    Science.gov (United States)

    Wang, Zhenkun; Zhang, Qingfu; Zhou, Aimin; Gong, Maoguo; Jiao, Licheng

    2016-02-01

    Multiobjective evolutionary algorithms based on decomposition (MOEA/D) decompose a multiobjective optimization problem into a set of simple optimization subproblems and solve them in a collaborative manner. A replacement scheme, which assigns a new solution to a subproblem, plays a key role in balancing diversity and convergence in MOEA/D. This paper proposes a global replacement scheme which assigns a new solution to its most suitable subproblems. We demonstrate that the replacement neighborhood size is critical for population diversity and convergence, and develop an approach for adjusting this size dynamically. A steady-state algorithm and a generational one with this approach have been designed and experimentally studied. The experimental results on a number of test problems have shown that the proposed algorithms have some advantages. PMID:25826813

  5. Wide-field fluorescence molecular tomography with compressive sensing based preconditioning.

    Science.gov (United States)

    Yao, Ruoyang; Pian, Qi; Intes, Xavier

    2015-12-01

    Wide-field optical tomography based on structured light illumination and detection strategies enables efficient tomographic imaging of large tissues at very fast acquisition speeds. However, the optical inverse problem based on such instrumental approach is still ill-conditioned. Herein, we investigate the benefit of employing compressive sensing-based preconditioning to wide-field structured illumination and detection approaches. We assess the performances of Fluorescence Molecular Tomography (FMT) when using such preconditioning methods both in silico and with experimental data. Additionally, we demonstrate that such methodology could be used to select the subset of patterns that provides optimal reconstruction performances. Lastly, we compare preconditioning data collected using a normal base that offers good experimental SNR against that directly acquired with optimal designed base. An experimental phantom study is provided to validate the proposed technique.

  6. Transforming Normal Programs by Replacement

    NARCIS (Netherlands)

    Bossi, Annalisa; Cocco, Nicoletta; Etalle, Sandro; Pettorossi, A.

    1992-01-01

    The replacement transformation operation, already defined in [28], is studied wrt normal programs. We give applicability conditions able to ensure the correctness of the operation wrt Fitting's and Kunen's semantics. We show how replacement can mimic other transformation operations such as thinning,

  7. Doping effects for organic photovoltaic cells based on small-molecular-weight semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Taima, Tetsuya; Yamanari, Toshihiro; Saito, Kazuhiro [Research Center for Photovoltaics, National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 2, 1-1-1 Umezono, Tsukuba 305-8568 (Japan); Sakai, Jun [Advanced Technologies Development Laboratory, Matsushita Electric Works, Ltd., 1048 Kadoma, Osaka 571-8686 (Japan)

    2009-06-15

    We have studied highly efficient organic photovoltaic (OPV) cells based on small-molecular-weight semiconductors: zinc phthalocyanine (ZnPc) and C60. To improve the efficiency furthermore, open-circuit voltage (V{sub oc}) has to be increased. We reported that 5,6,11,12-tetraphenylnaphthacene (rubrene) produces the highest V{sub oc} of 0.91 V by p-n heterojunction OPV cells with C60. In this paper, we report rubrene doping effects for OPV cells based on ZnPc to obtain higher V{sub oc}. (author)

  8. Minimally invasive aortic valve replacement

    DEFF Research Database (Denmark)

    Foghsgaard, Signe; Schmidt, Thomas Andersen; Kjaergard, Henrik K

    2009-01-01

    In this descriptive prospective study, we evaluate the outcomes of surgery in 98 patients who were scheduled to undergo minimally invasive aortic valve replacement. These patients were compared with a group of 50 patients who underwent scheduled aortic valve replacement through a full sternotomy...... operations were completed as mini-sternotomies, 4 died later of noncardiac causes. The aortic cross-clamp and perfusion times were significantly different across all groups (P valve replacement...... is an excellent operation in selected patients, but its true advantages over conventional aortic valve replacement (other than a smaller scar) await evaluation by means of randomized clinical trial. The "extended mini-aortic valve replacement" operation, on the other hand, is a risky procedure that should...

  9. Safety evaluation of replacement reinforcement quality in abutment contact zones of ultra-high arch dam in first impoundment period based on prototype monitoring

    Directory of Open Access Journals (Sweden)

    Bo HU

    2012-06-01

    Full Text Available Reinforcement quality evaluation at the abutment is an important research direction. Prototype monitoring and theoretical derivation were integrated to study the replacement reinforcement quality in abutment contact zones of the Xiaowan ultra-high arch dam. The principles of monitoring layout and design are introduced in detail. Prototype monitoring shows that the increment of the interfacial compressive stress is much larger in the impoundment stage than in the regulating stage. The water pressure and time-effect are two main factors affecting the interfacial stress. The time-effect is the key factor in the initial impoundment stage, and the water pressure is the key factor after impoundment. The contact properties are significantly improved by grouting. This study shows that there are three typical stages in the joint opening hydrographs, namely the compression stage, opening stage, and stable stage. There is a nonlinear relationship between the joint opening and temperature, which can be well described by the S-function. In conclusion, the reinforcement effect is satisfying, and the abutment is safe.

  10. Fast screening of ketamine in biological samples based on molecularly imprinted photonic hydrogels

    International Nuclear Information System (INIS)

    Graphical abstract: A novel label-free colorimetric chemosensor: with the increase in the concentration of ketamine, the Bragg diffraction peak of MIPHs gradually shifted to the longer wavelength region. Accompanying the peak shift, the color change of MIPHs was also observed obviously: from green to red. Highlights: ► We developed the label-free colorimetric MIPHs for handy and fast screening of ketamine. ► The obvious color change of MIPHs was observed upon ketamine. ► The MIPHs exhibited good sensing abilities in an aqueous environment. ► The sensing mechanisms of the water-compatible MIPHs were investigated. ► The MIPHs were employed to screening ketamine in real biological samples. -- Abstract: A novel label-free colorimetric chemosensor was developed for handy and fast screening of ketamine with high sensitivity and specificity based on molecularly imprinted photonic hydrogels (MIPHs) that combined the colloidal-crystal with molecular imprinting technique. The unique inverse opal arrays with a thin polymer wall in which the imprinted nanocavities of ketamine moleculars distributed allowed high sensitive, quick responsive, specific detection of the target analyte, and good regenerating ability in an aqueous environment. Due to the hierarchical inverse opal structural characteristics, the specific ketamine molecular recognition process can induce obvious swelling of the MIPHs to be directly transferred into visually perceptible optical signal (change in color) which can be detected by the naked eye through Bragg diffractive shifts of ordered macroporous arrays. In order to enhance the recognition ability in aqueous environments, the MIPHs were designed as water-compatible and synthesized in a water–methanol system. The molecular recognition mechanisms were investigated. The proposed MIPHs were successfully employed to screen trace level ketamine in human urine and saliva samples, exhibiting high sensitivity, rapid response, and specificity in the

  11. Fast screening of ketamine in biological samples based on molecularly imprinted photonic hydrogels

    Energy Technology Data Exchange (ETDEWEB)

    Meng, Liang [Department of Forensic Science, People' s Public Security University of China, Beijing (China); Meng, Pinjia, E-mail: mengpinjia@163.com [Department of Forensic Science, People' s Public Security University of China, Beijing (China); Zhang, Qingqing; Wang, Yanji [Department of Forensic Science, People' s Public Security University of China, Beijing (China)

    2013-04-10

    Graphical abstract: A novel label-free colorimetric chemosensor: with the increase in the concentration of ketamine, the Bragg diffraction peak of MIPHs gradually shifted to the longer wavelength region. Accompanying the peak shift, the color change of MIPHs was also observed obviously: from green to red. Highlights: ► We developed the label-free colorimetric MIPHs for handy and fast screening of ketamine. ► The obvious color change of MIPHs was observed upon ketamine. ► The MIPHs exhibited good sensing abilities in an aqueous environment. ► The sensing mechanisms of the water-compatible MIPHs were investigated. ► The MIPHs were employed to screening ketamine in real biological samples. -- Abstract: A novel label-free colorimetric chemosensor was developed for handy and fast screening of ketamine with high sensitivity and specificity based on molecularly imprinted photonic hydrogels (MIPHs) that combined the colloidal-crystal with molecular imprinting technique. The unique inverse opal arrays with a thin polymer wall in which the imprinted nanocavities of ketamine moleculars distributed allowed high sensitive, quick responsive, specific detection of the target analyte, and good regenerating ability in an aqueous environment. Due to the hierarchical inverse opal structural characteristics, the specific ketamine molecular recognition process can induce obvious swelling of the MIPHs to be directly transferred into visually perceptible optical signal (change in color) which can be detected by the naked eye through Bragg diffractive shifts of ordered macroporous arrays. In order to enhance the recognition ability in aqueous environments, the MIPHs were designed as water-compatible and synthesized in a water–methanol system. The molecular recognition mechanisms were investigated. The proposed MIPHs were successfully employed to screen trace level ketamine in human urine and saliva samples, exhibiting high sensitivity, rapid response, and specificity in the

  12. High-resolution mesoscopic fluorescence molecular tomography based on compressive sensing.

    Science.gov (United States)

    Yang, Fugang; Ozturk, Mehmet S; Zhao, Lingling; Cong, Wenxiang; Wang, Ge; Intes, Xavier

    2015-01-01

    Mesoscopic fluorescence molecular tomography (MFMT) is new imaging modality aiming at 3-D imaging of molecular probes in a few millimeter thick biological samples with high-spatial resolution. In this paper, we develop a compressive sensing-based reconstruction method with l1-norm regularization for MFMT with the goal of improving spatial resolution and stability of the optical inverse problem. Three-dimensional numerical simulations of anatomically accurate microvasculature and real data obtained from phantom experiments are employed to evaluate the merits of the proposed method. Experimental results show that the proposed method can achieve 80 μm spatial resolution for a biological sample of 3 mm thickness and more accurate quantifications of concentrations and locations for the fluorophore distribution than those of the conventional methods.

  13. Surface plasmon resonance based optical fiber riboflavin sensor by using molecularly imprinted gel

    Science.gov (United States)

    Verma, Roli; Gupta, Banshi D.

    2013-05-01

    We report the fabrication and characterization of surface plasmon resonance (SPR) based optical fiber riboflavin/vitamin B2 sensor using combination of colloidal crystal templating and molecularly imprinted gel. The sensor works on spectral interrogation method. The operating range of the sensor lies from 0 μg/ml to 320 μg/ml, the suitable amount of intakes of riboflavin recommended for different age group. The SPR spectra show blue shift with increasing concentration of riboflavin, which is due to the interaction of riboflavin molecule over specific binding sites caused by molecular imprinting. The present sensor has many advantageous features such as fast response, small probe size, low cost and can be used for remote/online monitoring.

  14. A nitrogen-vacancy spin based molecular structure microscope using multiplexed projection reconstruction

    CERN Document Server

    Lazariev, Andrii

    2015-01-01

    Methods and techniques to measure and image beyond the state-of-the-art have always been influential in propelling basic science and technology. Because current technologies are venturing into nanoscopic and molecular-scale fabrication, atomic-scale measurement techniques are inevitable. One such emerging sensing method uses the spins associated with nitrogen-vacancy (NV) defects in diamond. The uniqueness of this NV sensor is its atomic size and ability to perform precision sensing under ambient conditions conveniently using light and microwaves (MW). These advantages have unique applications in nanoscale sensing and imaging of magnetic fields from nuclear spins in single biomolecules. During the last few years, several encouraging results have emerged towards the realization of an NV spin-based molecular structure microscope. Here, we present a projection-reconstruction method that retrieves the three-dimensional structure of a single molecule from the nuclear spin noise signatures. We validate this method ...

  15. Self-consistent field theory based molecular dynamics with linear system-size scaling.

    Science.gov (United States)

    Richters, Dorothee; Kühne, Thomas D

    2014-04-01

    We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is circumvented by means of a properly modified Langevin equation. The predictive power of the present approach is illustrated using the example of liquid methane under extreme conditions.

  16. Self-consistent field theory based molecular dynamics with linear system-size scaling

    Energy Technology Data Exchange (ETDEWEB)

    Richters, Dorothee [Institute of Mathematics and Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 9, D-55128 Mainz (Germany); Kühne, Thomas D., E-mail: kuehne@uni-mainz.de [Institute of Physical Chemistry and Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 7, D-55128 Mainz (Germany); Technical and Macromolecular Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn (Germany)

    2014-04-07

    We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is circumvented by means of a properly modified Langevin equation. The predictive power of the present approach is illustrated using the example of liquid methane under extreme conditions.

  17. Molecular Solutions for the Set-Partition Problem on Dna-Based Computing

    Directory of Open Access Journals (Sweden)

    Sientang Tsai

    2013-12-01

    Full Text Available Consider that the every element in a finite set S h aving q elements is a positive integer. The set-par tition problem is to determine whether there is a subset T ⊆ S such that , ∑ ∑ ∈ ∈ = T x T x x x where T = { x| x ∈ S and x ∉ T } . This research demonstrates that molecular operati ons can be applied to solve the set-partition problem. In order to perform this goal, we offer tw o DNA-based algorithms, an unsigned parallel adder and a parallel Exclusive-OR (XOR operation, that f ormally demonstrate our designed molecular solution s for solving the set-partition problem.

  18. Single molecular switch based on thiol tethered iron(II)clathrochelate on gold

    International Nuclear Information System (INIS)

    Molecular electronics has been associated with high density nano-electronic devices. Developments of molecular electronic devices were based on reversible switching of molecules between the two conductive states. In this paper, self-assembled monolayers of dodecanethiol (DDT) and thiol tethered iron(II)clathrochelate (IC) have been prepared on gold film. The electrochemical and electronic properties of IC molecules inserted into the dodecanethiol monolayer (IC-DDT SAM) were investigated using voltammetric, electrochemical impedance spectroscopy (EIS), scanning tunneling microscopy (STM) and cross-wire tunneling measurements. The voltage triggered switching behaviour of IC molecules on mixed SAM was demonstrated. Deposition of polyaniline on the redox sites of IC-DDT SAM using electrochemical polymerization of aniline was performed in order to confirm that this monolayer acts as nano-patterned semiconducting electrode surface.

  19. Titanium compounds as catalysts of higher alpha-olefin-based super-high-molecular polymers synthesis

    Science.gov (United States)

    Konovalov, K. B.; Kazaryan, M. A.; Manzhay, V. N.; Vetrova, O. V.

    2016-01-01

    The synthesis of polymers of 10 million or more molecular weight is a difficult task even in a chemical lab. Higher α-olefin-based polymer agents of such kind have found a narrow but quite important niche, the reduction of drag in the turbulent flow of hydrocarbon fluids such as oil and oil-products. In its turn, searching for a catalytic system capable to produce molecules of such a high length and to synthesize polymers of a low molecular-mass distribution is part of a global task of obtaining a high-quality product. In this paper we had observed a number of industrial catalysts with respect to their suitability for higher poly-α- olefins synthesis. A number samples representing copolymers of 1-hexene with 1-decene obtained on a previous generation catalyst, a microsphere titanium chloride catalytic agent had been compared to samples synthesized using a titanium-magnesium catalyst both in solution and in a polymer medium.

  20. Molecular thermodynamic modeling of ionic liquids using the perturbation-based linear Yukawa isotherm regularity

    Science.gov (United States)

    Sohrabi Mahboub, Mahdi; Farrokhpour, Hossein

    2016-06-01

    In this paper, we present the results of an extensive study on a novel approach to the molecular modeling of pure ionic liquids (ILs) that incorporates the perturbed thermodynamic linear Yukawa isotherm regularity (LYIR), which is derived based on an effective nearest neighboring pair attractive interaction of the Yukawa potential. The LYIR was used to model the densities of ILs up to high pressures (35 MPa) and in the temperature range 293.15 to 393.15 K. To use the LYIR for ILs, a simple molecular model was proposed to describe their molecular structure, in which they were considered as a liquid consisting of the ion pairs moving together in the fluid, and each ion pair was assumed to be a one-center spherical united atom. The ILs under consideration contained one of the IL cations [C2mim]+, [C4mim]+, [C7mim]+, [C8mim]+, [C3mpy]+, [C3mpip]+, [C3mpyr]+ or [C4mpyr]+, and one of the IL anions [BF4]-, [C(CN)3]-, [CF3SO4]- or [NTf2]-. The reliability and physical significance of the parameters as well as the proposed molecular model were tested by calculating the densities of pure imidazolium-, pyridinium-, piperidinium- and pyrrolidimium-based ILs. The results showed that the LYIR can be used to predict and reproduce the density of ILs in good agreement with the experimental data. In addition, the LYIR enabled us to determine the physical quantities, such as an effective Yukawa screening length, λ eff, the product of the effective energy well depth and the effective coordination number, (ɛ eff/k)z eff, the contribution of the non-reference thermal pressure and also the influence of the anionic and cationic structure on the λ eff parameter. The standard deviation of the IL densities predicted in this work is lower than those calculated by the one other important equation of state reported in the literature.

  1. Microwave assisted one-pot synthesis of novel molecular clefts with only one chiral arm based on deoxycholic acid

    Institute of Scientific and Technical Information of China (English)

    Bi Tao Zeng; Zhi Gang Zhao; Xing Li Liu; Yun Shi

    2008-01-01

    A rapid, safe, and efficient method for the synthesis of novel molecular clefts based" on deoxycholic acid was reported. Sevennew molecular clefts have been synthesized in good yields (89-98%). This method proved to be extremely simple and highlyefficient. The structures of these receptors were confirmed by 1H NMR, IR, MS spectra and elemental analysis.

  2. A molecular beacon-based DNA switch for reversible pH sensing in vesicles and live cells.

    Science.gov (United States)

    Narayanaswamy, Nagarjun; Nair, Raji R; Suseela, Y V; Saini, Deepak Kumar; Govindaraju, T

    2016-07-01

    In this Communication, a molecular beacon-based DNA switch (LMB) is developed as an efficient and reversible pH sensing probe. Remarkably, LMB exhibited reversible structural transition between the closed (molecular beacon) and open (A-motif) states very efficiently in synthetic vesicles and live cells without the need for any transfection agents.

  3. A molecular beacon-based DNA switch for reversible pH sensing in vesicles and live cells.

    Science.gov (United States)

    Narayanaswamy, Nagarjun; Nair, Raji R; Suseela, Y V; Saini, Deepak Kumar; Govindaraju, T

    2016-07-01

    In this Communication, a molecular beacon-based DNA switch (LMB) is developed as an efficient and reversible pH sensing probe. Remarkably, LMB exhibited reversible structural transition between the closed (molecular beacon) and open (A-motif) states very efficiently in synthetic vesicles and live cells without the need for any transfection agents. PMID:27338808

  4. High performance computing for three-dimensional agent-based molecular models.

    Science.gov (United States)

    Pérez-Rodríguez, G; Pérez-Pérez, M; Fdez-Riverola, F; Lourenço, A

    2016-07-01

    Agent-based simulations are increasingly popular in exploring and understanding cellular systems, but the natural complexity of these systems and the desire to grasp different modelling levels demand cost-effective simulation strategies and tools. In this context, the present paper introduces novel sequential and distributed approaches for the three-dimensional agent-based simulation of individual molecules in cellular events. These approaches are able to describe the dimensions and position of the molecules with high accuracy and thus, study the critical effect of spatial distribution on cellular events. Moreover, two of the approaches allow multi-thread high performance simulations, distributing the three-dimensional model in a platform independent and computationally efficient way. Evaluation addressed the reproduction of molecular scenarios and different scalability aspects of agent creation and agent interaction. The three approaches simulate common biophysical and biochemical laws faithfully. The distributed approaches show improved performance when dealing with large agent populations while the sequential approach is better suited for small to medium size agent populations. Overall, the main new contribution of the approaches is the ability to simulate three-dimensional agent-based models at the molecular level with reduced implementation effort and moderate-level computational capacity. Since these approaches have a generic design, they have the major potential of being used in any event-driven agent-based tool.

  5. High performance computing for three-dimensional agent-based molecular models.

    Science.gov (United States)

    Pérez-Rodríguez, G; Pérez-Pérez, M; Fdez-Riverola, F; Lourenço, A

    2016-07-01

    Agent-based simulations are increasingly popular in exploring and understanding cellular systems, but the natural complexity of these systems and the desire to grasp different modelling levels demand cost-effective simulation strategies and tools. In this context, the present paper introduces novel sequential and distributed approaches for the three-dimensional agent-based simulation of individual molecules in cellular events. These approaches are able to describe the dimensions and position of the molecules with high accuracy and thus, study the critical effect of spatial distribution on cellular events. Moreover, two of the approaches allow multi-thread high performance simulations, distributing the three-dimensional model in a platform independent and computationally efficient way. Evaluation addressed the reproduction of molecular scenarios and different scalability aspects of agent creation and agent interaction. The three approaches simulate common biophysical and biochemical laws faithfully. The distributed approaches show improved performance when dealing with large agent populations while the sequential approach is better suited for small to medium size agent populations. Overall, the main new contribution of the approaches is the ability to simulate three-dimensional agent-based models at the molecular level with reduced implementation effort and moderate-level computational capacity. Since these approaches have a generic design, they have the major potential of being used in any event-driven agent-based tool. PMID:27372059

  6. Rectifying Properties of a Nitrogen/Boron-Doped Capped-Carbon-Nanotube-Based Molecular Junction

    Institute of Scientific and Technical Information of China (English)

    ZHAO Peng; LIU De-Sheng; ZHANG Ying; WANG Pei-Ji; ZHANG Zhong

    2011-01-01

    @@ Based on the non-equilibrium Green's function method and first-principles density functional theory calculations, we investigate the electronic transport properties of a nitrogen/boron-doped capped-single-walled carbonnanotube-based molecular junction.Obvious rectifying behavior is observed and it is strongly dependent on the doping site.The best rectifying performance can be carried out when the nitrogen/boron atom dopes at a carbon site in the second layer.Moreover, the rectifying performance can be further improved by adjusting the distance between the Cso nanotube caps.%Based on the non-equilibrium Green's function method and first-principles density functional theory calculations, we investigate the electronic transport properties of a nitrogen/boron-doped capped-single-walled carbon-nanotube-based molecular junction. Obvious rectifying behavior is observed and it is strongly dependent on the doping site. The best rectifying performance can be carried out when the nitrogen/boron atom dopes at a carbon site in the second layer. Moreover, the rectifying performance can be further improved by adjusting the distance between the C60 nanotube caps.

  7. Molecular classification based on apomorphic amino acids (Arthropoda, Hexapoda): Integrative taxonomy in the era of phylogenomics.

    Science.gov (United States)

    Wu, Hao-Yang; Wang, Yan-Hui; Xie, Qiang; Ke, Yun-Ling; Bu, Wen-Jun

    2016-06-17

    With the great development of sequencing technologies and systematic methods, our understanding of evolutionary relationships at deeper levels within the tree of life has greatly improved over the last decade. However, the current taxonomic methodology is insufficient to describe the growing levels of diversity in both a standardised and general way due to the limitations of using only morphological traits to describe clades. Herein, we propose the idea of a molecular classification based on hierarchical and discrete amino acid characters. Clades are classified based on the results of phylogenetic analyses and described using amino acids with group specificity in phylograms. Practices based on the recently published phylogenomic datasets of insects together with 15 de novo sequenced transcriptomes in this study demonstrate that such a methodology can accommodate various higher ranks of taxonomy. Such an approach has the advantage of describing organisms in a standard and discrete way within a phylogenetic framework, thereby facilitating the recognition of clades from the view of the whole lineage, as indicated by PhyloCode. By combining identification keys and phylogenies, the molecular classification based on hierarchical and discrete characters may greatly boost the progress of integrative taxonomy.

  8. Electronic Transport Properties of an Anthraquinone-Based Molecular Switch with Carbon Nanotube Electrodes

    Institute of Scientific and Technical Information of China (English)

    ZHAO Peng; LIU De-Sheng

    2012-01-01

    Based on the nonequilibrium Green's function method and density functional theory calculations,we theoretically investigate the electronic transport properties of an anthraquinone-based molecular switch with carbon nanotube electrodes.The molecules that comprise the switch can convert between reduced hydroquinone (HQ) and oxidized anthraquinne (AQ) states via redox reactions.Our results show that the on-off ratio is increased one order of magnitude when compared to the case of gold electrodes.Moreover,an obvious negative differential resistance behavior at much low bias (0.07 V) is observed in the HQ form.%Based on the nonequilihrium Green's function method and density functional theory calculations, we theoretically investigate the electronic transport properties of an anthraquinone-based molecular switch with carbon nanotube electrodes. The molecules that comprise the switch can convert between reduced hydroquinone (HQ) and oxidized anthraquinne (AQ) states via redox reactions. Our results show that the on-off ratio is increased one order of magnitude when compared to the case of gold electrodes. Moreover, an obvious negative differential resistance behavior at much low bias (0.07 V) is observed in the HQ form.

  9. AVE5026, a new hemisynthetic ultra-low-molecular-weight heparin for the prevention of venous thromboembolism in patients after total knee replacement surgery--TREK: a dose-ranging study

    DEFF Research Database (Denmark)

    Lassen, M R; Dahl, O E; Mismetti, P;

    2009-01-01

    -daily doses of AVE5026 (5, 10, 20, 40, or 60 mg) or enoxaparin 40 mg in the calibrator arm. The primary efficacy end point was VTE until post-operative day 11, defined as deep vein thrombosis (DVT) detected by bilateral venography, symptomatic DVT, non-fatal pulmonary embolism (PE) and VTE-related death......BACKGROUND: AVE5026 is a new hemisynthetic ultra-low-molecular-weight heparin, with a novel anti-thrombotic profile resulting from high anti-factor (F)Xa activity and residual anti-FIIa activity. AVE5026 is in clinical development for venous thromboembolism (VTE) prevention, a frequent complication...

  10. Molecular dynamics simulation based on the multi-component molecular orbital method: Application to H5O2+,D5O2+,andT5O2+

    International Nuclear Information System (INIS)

    Graphical abstract: Molecular dynamics method based on multi-component molecular orbital method was applied to basic hydrogen bonding systems, H5O2+, and its isotopomers (D5O2+andT5O2+). Highlights: ► Molecular dynamics method with nuclear quantum effect was developed. ► Multi-component molecular orbital method was used as ab initio MO calculation. ► Developed method applied to basic hydrogen bonding system, H5O2+, and isotopomers. ► O⋯O vibrational stretching reflected to the distribution of protonic wavefunctions. ► H/D/T isotope effect was also analyzed. - Abstract: We propose a molecular dynamics (MD) method based on the multi-component molecular orbital (MCMO) method, which takes into account the quantum effect of proton directly, for the detailed analyses of proton transfer in hydrogen bonding system. The MCMO based MD (MCMO-MD) method is applied to the basic structures, H5O2+ (called “Zundel ion”), and its isotopomers (D5O2+andT5O2+). We clearly demonstrate the geometrical difference of hydrogen bonded O⋯O distance induced by H/D/T isotope effect because the O⋯O in H-compound was longer than that in D- or T-compound. We also find the strong relation between stretching vibration of O⋯O and the distribution of hydrogen bonded protonic wavefunction because the protonic wavefunction tends to delocalize when the O⋯O distance becomes short during the dynamics. Our proposed MCMO-MD simulation is expected as a powerful tool to analyze the proton dynamics in hydrogen bonding systems.

  11. Generalized energy-based fragmentation approach and its applications to macromolecules and molecular aggregates.

    Science.gov (United States)

    Li, Shuhua; Li, Wei; Ma, Jing

    2014-09-16

    Conspectus The generalized energy-based fragmentation (GEBF) approach provides a very simple way of approximately evaluating the ground-state energy or properties of a large system in terms of ground-state energies of various small "electrostatically embedded" subsystems, which can be calculated with any traditional ab initio quantum chemistry (X) method (X = Hartree-Fock, density functional theory, and so on). Due to its excellent parallel efficiency, the GEBF approach at the X theory level (GEBF-X) allows full quantum mechanical (QM) calculations to be accessible for systems with hundreds and even thousands of atoms on ordinary workstations. The implementation of the GEBF approach at various theoretical levels can be easily done with existing quantum chemistry programs. This Account reviews the methodology, implementation, and applications of the GEBF-X approach. This method has been successfully applied to optimize the structures of various large systems including molecular clusters, polypeptides, proteins, and foldamers. Such investigations could allow us to elucidate the origin and nature of the cooperative interaction in secondary structures of long peptides or the driving force of the self-assembly processes of aromatic oligoamides. These GEBF-based QM calculations reveal that the structures and stability of various complex systems result from a subtle balance of many types of noncovalent interactions such as hydrogen bonding and van der Waals interactions. The GEBF-based ab initio molecular dynamics (AIMD) method also allows the investigation of dynamic behaviors of large systems on the order of tens of picoseconds. It was demonstrated that the conformational dynamics of two model peptides predicted by GEBF-based AIMD are noticeably different from those predicted by the classical force field MD method. With the target of extending QM calculations to molecular aggregates in the condensed phase, we have implemented the GEBF-based multilayer hybrid models

  12. Guest-responsive structural adaptation of a rationally-designed molecular tweezer based on Tröger’s base

    Indian Academy of Sciences (India)

    Ishita Neogi; Alankriti Bajpai; Jarugu Narasimha Moorthy

    2014-09-01

    We have designed and synthesized a modified Tröger’s base TB in which the sterically-rigidified aryl rings that protrude into its groove were envisaged to preclude self-inclusion. From a limited preliminary experimentation, TB has been found to exhibit guest inclusion. The X-ray determined structures of the crystals of guest-free TB and its inclusion compounds with acetonitrile and -dichlorobenzene reveal remarkable adaptability of the TB core to undergo subtle structural changes in response to the guest that is included. The structural analyses demonstrate the fact that TB behaves like a molecular tweezer.

  13. 基于寿命函数的斜拉索系统维修更换策略研究%Stay-cable maintenance and replacement strategy based on lifetime functions

    Institute of Scientific and Technical Information of China (English)

    王立彬; 李爱群; 马小利; 丁盛

    2012-01-01

    Study on the deterioration of the stay-cables as well as the optimum maintenance strategies to get the best cost- benefit ratio throughout the life of the structure is always one of the most important issues in bridge engineering. Based on the lifetime functions of the stay-cables and the series-parallel cable system model, the failure probability of cable-stayed bridge and the structure deterioration was studied, and the effect on the failure probability by different maintenance and replacement strategies was analyzed. Using lifetime cost theory, the timing and the economy of the replacement of the stay-cables was further analyzed. With the application to a cable-stayed bridge, the applicability of the models was tested, the optimal replacement strategy is recommended with the objective of maximum life time and minimum maintenance cost. It shows that the life-cycle cost theory based on the lifetime functions of the whole cable system is an effective planning method for replacement of stay-cables.%展开寿命周期内拉索劣化规律和维修更换策略的研究,获得桥梁结构的最优成本一效益比,是缆索桥梁养护维修的重要研究内容之一。根据拉索寿命函数和拉索系统的串并联模型,研究斜拉桥拉索系统失效概率变化即结构劣化的规律,分析全寿命周期内不同维修更换措施对结构失效概率的影响。运用周期成本理论,进一步分析不同维修更换时间和更换策略的经济性。结合一斜拉桥模型,验证了模型的适用性,并且以延长使用寿命和累积维修费用最低为目标,获得该桥的最优维修策略。研究表明,寿命函数和周期成本理结合是确定斜拉桥拉索更换优化策略的有效途径,为工程拉索更换策略提供有益的参考。

  14. DNA molecular wire-based nanoelectronics: New insight and high frequency AC electrical characterization

    Science.gov (United States)

    Wibowo, Denni Ari

    While recent research in electron-transport mechanism on a double strands DNA seems to converge into a consensus, experiments in direct electrical measurements on a long DNA molecules still lead to a conflicting result. This research investigates experimentally the attachment of DNA molecular wire to high aspect ratio three-dimensional (3D) metal electrode and the effect of temperature to its AC electrical conductivity. The 3-D microelectrode was built on a silicone oxide substrate using patterned thick layers of negative tone photoresist covered by sputtered gold on the top surface. Attachment of lambda-DNA to the microelectrode was demonstrated using oligonucleotide-DNA phosphate backbone ligation and thiol-gold covalent bonding. Electrical characterizations based on I-V and AC impedance analysis of several repeatable data points of attachment with varying lambda-DNA concentration (500 ng/microL to 0.0625 ng/microL) showed measurable and significant conductivity of lambda-DNA molecular wires. Further study was carried out by measuring I-V and impedance while ramping up the temperature to reach complete denaturation (~1100C) resulting in no current transduction. Subsequent re-annealing of the DNA through incubation in TM buffer at annealing temperature (~900C) resulted in recovery of electrical conduction, providing a strong proof that DNA molecular wire is the one generate the electrical conductivity. lambda-DNA molecular wires reported to have differing impedance response at two temperature regions: impedance increases (conductivity decrease) between 40C -- 400C, and then decreases from 400C until DNA completely denatured (~1100C). The increase conductivity after 400C is an experimental support the long distance electron transport mechanism referred as "thermal hopping" mechanism. We believe that this research represents a significant departure from previous studies and makes unique contributions through (i) modification of DNA attachment methods has increase

  15. Systematic studies of Australian stipoid grasses (Austrostipa based on micro-morphological and molecular characteristics

    Directory of Open Access Journals (Sweden)

    BETTY MAULIYA BUSTAM

    2010-01-01

    Full Text Available Bustam BM (2010 Systematic studies of Australian stipoid grasses (Austrostipa based on micro-morphological and molecular characteristics. Biodiversitas 11: 9-14. This research is one of many studies on stipoid grasses organized by the International Stipeae Working Group (ISWG. This research tested the subgeneric classification of Austrostipa proposed by Jacobs and Everett (1996 and tested how informative the micro morphological characters used. Data were collected from herbarium specimens of 36 species (33 species of Austrostipa, two species of Hesperostipa and one species of Anemanthele at Royal Botanic Gardens, Sydney. Twenty eight micro morphological characters were used. The data were collected from both adaxial and abaxial surfaces of leaves, and from the lemma epidermis using a scanning electron microscope (SEM. ISWG provided the molecular data. Parsimony analysis and a distance method (Unweighteic Pair Group with Arithmatic Mean: UPGMA were used to analyze mico morphological and molecular data separately. Only UPGMA analysis was used to analyze the combined data. The results support the monophyly of Austrostipa. However, there is a little support for the subgeneric classification of Austrostipa proposed by Jacobs and Everett (1996, other than for the consistent recognition of Falcatae. The characters for comparisons between genera are too homoplasious at this level and do not contain enough information for analyses at subgeneric level, a problem apparently shared with the DNA sequences.

  16. Label-Free Sensing of Adenosine Based on Force Variations Induced by Molecular Recognition

    Directory of Open Access Journals (Sweden)

    Jingfeng Li

    2015-03-01

    Full Text Available We demonstrate a simple force-based label-free strategy for the highly sensitive sensing of adenosine. An adenosine ssDNA aptamer was bound onto an atomic force microscopy (AFM probe by covalent modification, and the molecular-interface adsorption force between the aptamer and a flat graphite surface was measured by single-molecule force spectroscopy (SMFS. In the presence of adenosine, the molecular recognition between adenosine and the aptamer resulted in the formation of a folded, hairpin-like DNA structure and hence caused a variation of the adsorption force at the graphite/water interface. The sensitive force response to molecular recognition provided an adenosine detection limit in the range of 0.1 to 1 nM. The addition of guanosine, cytidine, and uridine had no significant interference with the sensing of adenosine, indicating a strong selectivity of this sensor architecture. In addition, operational parameters that may affect the sensor, such as loading rate and solution ionic strength, were investigated.

  17. Quantitative Description of a Protein Fitness Landscape Based on Molecular Features.

    Science.gov (United States)

    Meini, María-Rocío; Tomatis, Pablo E; Weinreich, Daniel M; Vila, Alejandro J

    2015-07-01

    Understanding the driving forces behind protein evolution requires the ability to correlate the molecular impact of mutations with organismal fitness. To address this issue, we employ here metallo-β-lactamases as a model system, which are Zn(II) dependent enzymes that mediate antibiotic resistance. We present a study of all the possible evolutionary pathways leading to a metallo-β-lactamase variant optimized by directed evolution. By studying the activity, stability and Zn(II) binding capabilities of all mutants in the preferred evolutionary pathways, we show that this local fitness landscape is strongly conditioned by epistatic interactions arising from the pleiotropic effect of mutations in the different molecular features of the enzyme. Activity and stability assays in purified enzymes do not provide explanatory power. Instead, measurement of these molecular features in an environment resembling the native one provides an accurate description of the observed antibiotic resistance profile. We report that optimization of Zn(II) binding abilities of metallo-β-lactamases during evolution is more critical than stabilization of the protein to enhance fitness. A global analysis of these parameters allows us to connect genotype with fitness based on quantitative biochemical and biophysical parameters.

  18. Quantitative Description of a Protein Fitness Landscape Based on Molecular Features

    Science.gov (United States)

    Meini, María-Rocío; Tomatis, Pablo E.; Weinreich, Daniel M.; Vila, Alejandro J.

    2015-01-01

    Understanding the driving forces behind protein evolution requires the ability to correlate the molecular impact of mutations with organismal fitness. To address this issue, we employ here metallo-β-lactamases as a model system, which are Zn(II) dependent enzymes that mediate antibiotic resistance. We present a study of all the possible evolutionary pathways leading to a metallo-β-lactamase variant optimized by directed evolution. By studying the activity, stability and Zn(II) binding capabilities of all mutants in the preferred evolutionary pathways, we show that this local fitness landscape is strongly conditioned by epistatic interactions arising from the pleiotropic effect of mutations in the different molecular features of the enzyme. Activity and stability assays in purified enzymes do not provide explanatory power. Instead, measurement of these molecular features in an environment resembling the native one provides an accurate description of the observed antibiotic resistance profile. We report that optimization of Zn(II) binding abilities of metallo-β-lactamases during evolution is more critical than stabilization of the protein to enhance fitness. A global analysis of these parameters allows us to connect genotype with fitness based on quantitative biochemical and biophysical parameters. PMID:25767204

  19. "Molecular beacon"-based fluorescent assay for selective detection of glutathione and cysteine.

    Science.gov (United States)

    Xu, Hui; Hepel, Maria

    2011-02-01

    We report on the development of a fluorescence turn-on "molecular beacon" probe for the detection of glutathione (GSH) and cysteine (Cys). The method is based on a competitive ligation of Hg(2+) ions by GSH/Cys and thymine-thymine (T-T) mismatches in a DNA strand of the self-hybridizing beacon strand. The assay relies on the distance-dependent optical properties of the fluorophore/quencher pair attached to the ends of the molecular beacon DNA strand. In a very selective coordination of Hg(2+) to GSH/Cys, the fluorophore/quencher distance increases concomitantly with the dehybridization and dissociation of the beacon stem T-Hg(2+)-T due to the extraction of Hg(2+) ions. This process results in switching the molecular beacon to the "on" state. The concentration range of the probe is 4-200 nM with the limit of detection (LOD) of 4.1 nM for GSH and 4.2 nM Cys. The probe tested satisfactorily against interference for a range of amino acids including sulfur-containing methionine.

  20. Molecular phylogeny of the lionfish genera Dendrochirus and Pterois (Scorpaenidae, Pteroinae) based on mitochondrial DNA sequences.

    Science.gov (United States)

    Kochzius, Marc; Söller, Rainer; Khalaf, Maroof A; Blohm, Dietmar

    2003-09-01

    This study investigates the molecular phylogeny of seven lionfishes of the genera Dendrochirus and Pterois. MP, ML, and NJ phylogenetic analysis based on 964 bp of partial mitochondrial DNA sequences (cytochrome b and 16S rDNA) revealed two main clades: (1) "Pterois" clade (Pterois miles and Pterois volitans), and (2) "Pteropterus-Dendrochirus" clade (remainder of the sampled species). The position of Dendrochirus brachypterus either basal to the main clades or in the "Pteropterus-Dendrochirus" clade cannot be resolved. However, the molecular phylogeny did not support the current separation of the genera Pterois and Dendrochirus. The siblings P. miles and P. volitans are clearly separated and our results support the proposed allopatric or parapatric distribution in the Indian and Pacific Ocean. However, the present analysis cannot reveal if P. miles and P. volitans are separate species or two populations of a single species, because the observed separation in different clades can be either explained by speciation or lineage sorting. Molecular clock estimates for the siblings P. miles and P. volitans suggest a divergence time of 2.4-8.3 mya, which coincide with geological events that created vicariance between populations of the Indian and Pacific Ocean. PMID:12927126

  1. Orthogonal Matching Pursuit with Replacement

    CERN Document Server

    Jain, Prateek; Dhillon, Inderjit S

    2011-01-01

    In this paper, we consider the problem of compressed sensing where the goal is to recover almost all the sparse vectors using a small number of fixed linear measurements. For this problem, we propose a novel partial hard-thresholding operator that leads to a general family of iterative algorithms. While one extreme of the family yields well known hard thresholding algorithms like ITI (Iterative Thresholding with Inversion) and HTP (Hard Thresholding Pursuit), the other end of the spectrum leads to a novel algorithm that we call Orthogonal Matching Pursuit with Replacement (OMPR). OMPR, like the classic greedy algorithm OMP, adds exactly one coordinate to the support at each iteration, based on the correlation with the current residual. However, unlike OMP, OMPR also removes one coordinate from the support. This simple change allows us to prove that OMPR has the best known guarantees for sparse recovery in terms of the Restricted Isometry Property (a condition on the measurement matrix). In contrast, OMP is kn...

  2. Computational prediction and experimental selectivity coefficients for hydroxyzine and cetirizine molecularly imprinted polymer based potentiometric sensors

    Energy Technology Data Exchange (ETDEWEB)

    Azimi, Abolfazl; Javanbakht, Mehran, E-mail: mehranjavanbakht@gmail.com

    2014-02-17

    Graphical abstract: -- Highlights: •Possible configurations template/monomer complexes were designed and optimized. •Effect of the electrostatic force on the selectivity of MIPs was investigated. •A correlation between selectivity of sensors and a charge distribution was obtained. -- Abstract: In spite of the increasing usages number of molecularly imprinted polymers (MIPs) in many scientific applications, the theoretical aspects of participating intra molecular forces are not fully understood. This work investigates effects of the electrostatic force, the Mulliken charge and the role of cavity's backbone atoms on the selectivity of MIPs. Moreover, charge distribution, which is a computational parameter, was proposed for the prediction of the selectivity coefficients of MIP-based sensors. In the computational approaches and experimental study, methacrylic acid (MAA) was chosen as the functional monomer and ethylene glycol dimethacrylate (EGDMA) as the cross linker for hydroxyzine and cetirizine imprinted polymers. Ab initio, DFT B3LYP method was carried out on molecular optimization. With regard to results obtained from molecules optimization and hydrogen bonding properties, possible configurations of 1:n (n ≤ 5) template/monomer complexes were designed and optimized. The binding energy for each complex in gas phase was calculated. Depending on the most stable configuration, hydroxyzine and cetirizine imprinted polymer models were designed. The calculations including the porogen were also investigated. The theoretical charge distributions for the template and some potential interfering molecules were calculated. The results showed a correlation between the selectivity coefficients and the theoretical charge distributions. The results surprisingly show that charge distribution based model was able to predict the selectivity coefficients of MIP based potentiometric sensors.

  3. Association between Exposure to Benzodiazepines and Related Drugs and Survivorship of Total Hip Replacement in Arthritis: A Population-Based Cohort Study of 246,940 Patients.

    Directory of Open Access Journals (Sweden)

    Dan Beziz

    Full Text Available Total hip replacement (THR is successful in treating hip arthritis. Prosthetic survivorship may depend on the medications taken by the patient; particularly, the role of benzodiazepines and related drugs (Z-drugs with THR revision has been poorly investigated. Our objective was to compare THR short-term survivorship according to level of exposure to benzodiazepine and Z-drugs.All French patients aged 40 years or older, having undergone primary THR from January 1, 2009, through December 31, 2012, for arthritis according to French national health insurance databases were included in the cohort. Outcome of interest was THR revision, including any surgical procedure in which the implant or any component was changed or removed. Follow-up started the day the primary THR was performed. Observations were right-censored on December 31, 2014, if neither revision nor death had yet occurred. Exposure of interest was the cumulative defined daily doses per day (cDDD/day of benzodiazepines and Z-drugs dispensed within 6 months before or after inclusion. We defined four exposure groups; cDDD/d = 0: unexposed; 0.38: high exposure. THR survivorship was assessed according to level of exposure to benzodiazepines and Z-drugs in univariate and multivariate Cox models adjusted for patient, THR and implanting center characteristics.The study cohort comprised 246,940 individuals: mean age at baseline, 69.9 years; women, 57.9%; unexposed: 51.7%; low exposure: 16.7%; medium exposure: 15.9%; and high exposure: 15.7%. During the median 45-month follow-up, 9043 individuals underwent prosthetic revision. Adjusted hazard ratios in low, medium and high exposed groups were 1.18 (95%CI, 1.12-1.26; P<0.001, 1.32 (95%CI, 1.24-1.40; P<0.001 and 1.37 (95%CI, 1.29-1.45; P<0.001, respectively, compared to unexposed.Exposure to benzodiazepines and Z-drugs is associated with an increased risk of THR revision, with a dose-response relationship. Cautious prescribing might be needed as well

  4. Association between Exposure to Benzodiazepines and Related Drugs and Survivorship of Total Hip Replacement in Arthritis: A Population-Based Cohort Study of 246,940 Patients

    Science.gov (United States)

    Beziz, Dan; Colas, Sandrine; Collin, Cédric; Dray-Spira, Rosemary; Zureik, Mahmoud

    2016-01-01

    Background Total hip replacement (THR) is successful in treating hip arthritis. Prosthetic survivorship may depend on the medications taken by the patient; particularly, the role of benzodiazepines and related drugs (Z-drugs) with THR revision has been poorly investigated. Our objective was to compare THR short-term survivorship according to level of exposure to benzodiazepine and Z-drugs. Design, Setting and Participants All French patients aged 40 years or older, having undergone primary THR from January 1, 2009, through December 31, 2012, for arthritis according to French national health insurance databases were included in the cohort. Outcome of interest was THR revision, including any surgical procedure in which the implant or any component was changed or removed. Follow-up started the day the primary THR was performed. Observations were right-censored on December 31, 2014, if neither revision nor death had yet occurred. Exposure of interest was the cumulative defined daily doses per day (cDDD/day) of benzodiazepines and Z-drugs dispensed within 6 months before or after inclusion. We defined four exposure groups; cDDD/d = 0: unexposed; 0.38: high exposure. THR survivorship was assessed according to level of exposure to benzodiazepines and Z-drugs in univariate and multivariate Cox models adjusted for patient, THR and implanting center characteristics. Results The study cohort comprised 246,940 individuals: mean age at baseline, 69.9 years; women, 57.9%; unexposed: 51.7%; low exposure: 16.7%; medium exposure: 15.9%; and high exposure: 15.7%. During the median 45-month follow-up, 9043 individuals underwent prosthetic revision. Adjusted hazard ratios in low, medium and high exposed groups were 1.18 (95%CI, 1.12–1.26; P<0.001), 1.32 (95%CI, 1.24–1.40; P<0.001) and 1.37 (95%CI, 1.29–1.45; P<0.001), respectively, compared to unexposed. Conclusion and Relevance Exposure to benzodiazepines and Z-drugs is associated with an increased risk of THR revision, with a

  5. Comparative Molecular Mechanics and Quantum Mechanics Study of Microhydration of Nucleic Acid Bases

    CERN Document Server

    Lino, J; Deriabina, A; Velasco, M; Poltev, V

    2013-01-01

    DNA is the most important biological molecule, and its hydration contributes essentially to the structure and functions of the double helix. We analyze the microhydration of the individual bases of nucleic acids and their methyl derivatives using methods of molecular mechanics (MM) with the Poltev-Malenkov (PM), AMBER and OPLS force fields, as well as ab initio Quantum Mechanics (QM) calculations at MP2/6-31G(d,p) level of theory. A comparison is made between the calculated interaction energies and the experimental enthalpies of microhydration of bases, obtained from mass spectrometry at low temperatures. Each local water-base interaction energy minimum obtained with MM corresponds to the minimum obtained with QM. General qualitative agreement was observed in the geometrical characteristics of the local minima obtained via the two groups of methods. MM minima correspond to slightly more coplanar structures than those obtained via QM methods, and the absolute MM energy values overestimate corresponding values ...

  6. Molecular design, synthesis and cell based HCV replicon assay of novel benzoxazole derivatives.

    Science.gov (United States)

    Ismail, M A H; Adel, M; Ismail, N S M; Abouzid, K A M

    2013-03-01

    Hepatitis C virus inhibitors based on benzoxazole scaffold were designed based on molecular modeling simulation study including docking into the NS5B polymerase active site. Several compounds showed significant high simulation docking scores relative to the assigned benzimidazole lead compound. The designed compounds were synthesized, structurally elucidated and their antiviral activity was evaluated through cell-based replicon in cultured Huh 5-2 cells. A number of the synthesized compounds showed significant inhibitory activity ranging from (52.2% inhibition up to 98% at<50 µg/mL). N-Benzyl-2-phenylbenzo[1,3]oxazole-5-carboxamide (8b) and N-Phenethyl-2-phenylbenzo[1,3] oxazole-5-carboxamide (8c) demonstrated genuine HCV inhibitory activity with EC50 values of 41.6 and 24.5 µg/mL respectively.

  7. THE REPLACEMENT-RENEWAL OF INDUSTRIAL EQUIPMENTS. THE MAPI FORMULAS

    Directory of Open Access Journals (Sweden)

    Meo Colombo Carlotta

    2010-07-01

    Full Text Available Since the production has been found to be an economical means for satisfying human wants, this process requires a complex industrial organization together with a large investment in equipments, plants and productive systems. These productive systems are employed to alter the physical environment and create consumer goods. As a result, they are consumed or become obsolete, inadequate, or otherwise candidates for replacement. When replacement is being considered, two assets must be evaluated: the present asset, the defender and its potential replacement, the challenger. Since the success of an industrial organization depends upon profit, replacement should generally occur if an economic advantage will result. Whatever the reason leading to the consideration of replacement, the analysis and decisions must be based upon estimates of what will occur in the future. In this paper we present the Mapi algorithm as a procedure for evaluating investments or for analyzing replacement opportunities.

  8. Synthesis of molecular complexes based on porphyrins for the investigation of the energy transfer and primary charge separation in photosynthesis

    Science.gov (United States)

    Gribkova, S. E.; Evstigneeva, Rima P.; Luzgina, Valentina N.

    1993-10-01

    Data on the synthesis, steric structures, and photochemical properties of molecular diad systems based on porphyrins as synthetic models of the reaction centre in photosynthesis are considered and treated systematically. The bibliography includes 102 references.

  9. Laser-based methods for the analysis of low molecular weight compounds in biological matrices.

    Science.gov (United States)

    Kiss, András; Hopfgartner, Gérard

    2016-07-15

    Laser-based desorption and/or ionization methods play an important role in the field of the analysis of low molecular-weight compounds (LMWCs) because they allow direct analysis with high-throughput capabilities. In the recent years there were several new improvements in ionization methods with the emergence of novel atmospheric ion sources such as laser ablation electrospray ionization or laser diode thermal desorption and atmospheric pressure chemical ionization and in sample preparation methods with the development of new matrix compounds for matrix-assisted laser desorption/ionization (MALDI). Also, the combination of ion mobility separation with laser-based ionization methods starts to gain popularity with access to commercial systems. These developments have been driven mainly by the emergence of new application fields such as MS imaging and non-chromatographic analytical approaches for quantification. This review aims to present these new developments in laser-based methods for the analysis of low-molecular weight compounds by MS and several potential applications. PMID:27107904

  10. Minimally Invasive Aortic Valve Replacement

    Medline Plus

    Full Text Available ... a significant number of mitral valve repairs utilizing robotic techniques as well, which is really outside the ... no significant bleeding. Terry asks if you do robotic valve replacement surgeries. I do not. It's a ...

  11. Minimally Invasive Aortic Valve Replacement

    Medline Plus

    Full Text Available ... his choice. Tariq asks, can we see one day that minimally invasive techniques to replace conventional heart ... rarely need those pacemaker wires after the first day after surgery. Okay, we have another question from ...

  12. Minimally Invasive Aortic Valve Replacement

    Medline Plus

    Full Text Available ... conditions or other significant medical problems, the American College of Cardiology recommends aortic valve replacement for basically ... more likely we see aortic stenosis. Again, patient education is part of the evaluation and management of ...

  13. Total Knee Replacement for Women

    Medline Plus

    Full Text Available ... ll be moderating a Zimmer Gender Solutions total knee, performed by my partner, Dr. Ken Gustke. At ... I’m going to be doing a total knee replacement utilizing the Gender Flex implants on a ...

  14. Minimally Invasive Aortic Valve Replacement

    Medline Plus

    Full Text Available ... Winkley nor myself have any financial or professional relationships with the manufacturers or the devices used in ... John, just to interrupt for moment, Charles, Charles V., asks can the mitral valve also be replaced ...

  15. Minimally Invasive Aortic Valve Replacement

    Medline Plus

    Full Text Available ... surgery. I think as physicians we owe a responsibility to our patients to try to make procedures ... patients back annually, which we feel is our responsibility any time we do valve replacement or repair ...

  16. Minimally Invasive Aortic Valve Replacement

    Medline Plus

    Full Text Available ... North Carolina. My name is John Streitman and I'm a cardiothoracic surgeon here at the Heart ... the corrective surgery of aortic valve replacement. If I have aortic stenosis, are there any activities that ...

  17. Anterior Approach Total Hip Replacement

    Medline Plus

    Full Text Available ... the benefits of the Taperloc Microplasty stem and E-poly antioxidant-infused technology during a hip replacement ... to your questions that you send in by e-mail. The e- mail button is at the ...

  18. Minimally Invasive Aortic Valve Replacement

    Medline Plus

    Full Text Available ... back in World War II to look for things in the water. Basically, you use sound waves ... valve replacements a year. So one of the things I 10 would counsel anybody is before they ...

  19. Minimally Invasive Aortic Valve Replacement

    Medline Plus

    Full Text Available ... for patients who would not tolerate well a traditional open operation or a less invasive operation, as ... physical reserve. So Barbara Bush recently had a traditional aortic valve replacement surgery. What makes a patient ...

  20. Minimally Invasive Aortic Valve Replacement

    Medline Plus

    Full Text Available ... at the body's surface area. We, in the operating room, have a set of sizers which allow ... proves a nice replacement. However, that's sort of operating on two valves to fix one valvular problem. ...

  1. Anterior Approach Total Hip Replacement

    Medline Plus

    Full Text Available ... Taperloc Microplasty stem and E-poly antioxidant-infused technology during a hip replacement through the anterior supine ... renewed interest at this time due to several advantages that it brings. The approach that is performed ...

  2. Monitoring molecular orientational order in NLO push-pull based polymeric films via photoacoustic measurements

    Science.gov (United States)

    Torres-Zúñiga, V.; Castañeda-Guzmán, R.; Morales-Saavedra, O. G.; Pérez-Martínez, A. L.; Ogawa, T.

    2011-12-01

    The pulsed-laser photoacoustic-technique (PLPA) was implemented to characterize molecular orientational order and anisotropy in push-pull poled polymeric films as function of temperature and laser polarization. Traditionally, photoacoustic signals are considered to be directly proportional to the linear optical absorption in amorphous media. In this work, however, it is shown that photoacoustic signals can also be highly sensitive to the material anisotropy when convenient polarization dependent photoacoustic analyses are performed. Thus, variation of the molecular orientation in organic films, comprising rod-like polar chromophores, can be unambiguously monitored via rms-analyses performed on the amplitude of the generated opto-acoustical PLPA-signals as function of the incident laser polarization. This result can be useful for the characterization of organic-based nonlinear optical (NLO) poled films and, in general, in studies of anisotropic materials. In fact, in this work we were able to accurately determine the molecular order parameter ( ϕ) of a NLO-active spin-coated polymeric film containing optically active push-pull chromophores. These molecules, previously oriented via an electrical-poling procedure, are capable to exhibit strong second harmonic generation (SHG) effects. The PLPA-measurements were systematically compared to the linear UV-vis optical absorbance spectra while heating the poled film sample in order to monitor the thermally induced molecular disorder, so that the order parameter may be photo-acoustically evaluated via the PLPA-signals generated from the poled to the unpoled film phase. These PLPA-experiments were performed taking into account the UV-vis reference spectra for calibration and comparison purposes in the evaluation of the order parameter. A significant advantage of the PLPA-technique over commonly used optical spectral methodologies is its convenient applicability in samples exhibiting poor or null optical transmission.

  3. Sensors based on carbon nanotube field-effect transistors and molecular recognition approaches

    OpenAIRE

    Cid Salavert, Cristina Carlota

    2009-01-01

    La unión de las propiedades de los CNT con los principios de reconocimiento molecular se presenta como una base adecuada para el desarrollo de sensores altamente específicos. El objetivo de la presente tesis ha sido desarrollar sensores químicos, del tipo transistores de efecto campo (CNTFET), basados en interacciones receptor-analito, mediante el empleo de los nanotubos de pared sencilla (SWCNT), que actúan como transductores de la señal analítica.Las principales etapas de la parte experimen...

  4. Synthesis and Anion Recognition of Novel Molecular Tweezer Receptors Based on Carbonyl Thiosemicarbazide for Fluoride Ions

    Institute of Scientific and Technical Information of China (English)

    WEI,Wei; ZHANG,You-Ming; WEI,Tai-Bao

    2008-01-01

    Three title compounds have been designed and synthesized in high yields as novel anion receptors, which show a higher selectivity for F- than other halide ions. The binding properties for fluoride ions of the receptors have been examined by UV-Vis and 1H NMR spectroscopy, indicating that a 1 : 1 stoichiometry complex is formed between the receptors and fluoride ions through hydrogen bonding interactions in DMSO solution. In addition, because these receptors have more binding points, they have better binding properties for anions than the molecular tweezer receptors based on thiourea we reported last time.

  5. Carnitine tailored Sensors on Surface Molecular Imprinting based on Graphene layers

    OpenAIRE

    Truta, Liliana A.A.N.A.; Nádia S. Ferreira; M. Goreti F. Sales

    2013-01-01

    III Jornadas de Electroquímica e Inovação (Electroquímica e Nanomateriais), na Universidade de Trás-os-Montes e Alto Douro, Vila Real, 16 a 17 de Setembro de 2013 A new biosensor based on surface molecularly imprinted polymer (MIP) on graphene layers was successfully developed. It consists in a 3D polymeric network created on top of surface and around the target template, Carnitine (CRT), a potential biomarker of ovary cancer. The polymeric structure was obtained after radical polyme...

  6. Liposome Formulation of Fullerene-Based Molecular Diagnostic and Therapeutic Agents

    Directory of Open Access Journals (Sweden)

    Zhiguo Zhou

    2013-10-01

    Full Text Available Fullerene medicine is a new but rapidly growing research subject. Fullerene has a number of desired structural, physical and chemical properties to be adapted for biological use including antioxidants, anti-aging, anti-inflammation, photodynamic therapy, drug delivery, and magnetic resonance imaging contrast agents. Chemical functionalization of fullerenes has led to several interesting compounds with very promising preclinical efficacy, pharmacokinetic and safety data. However, there is no clinical evaluation or human use except in fullerene-based cosmetic products for human skincare. This article summarizes recent advances in liposome formulation of fullerenes for the use in therapeutics and molecular imaging.

  7. Molecular Solid EOS based on Quasi-Harmonic Oscillator approximation for phonons

    Energy Technology Data Exchange (ETDEWEB)

    Menikoff, Ralph [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2014-09-02

    A complete equation of state (EOS) for a molecular solid is derived utilizing a Helmholtz free energy. Assuming that the solid is nonconducting, phonon excitations dominate the specific heat. Phonons are approximated as independent quasi-harmonic oscillators with vibrational frequencies depending on the specific volume. The model is suitable for calibrating an EOS based on isothermal compression data and infrared/Raman spectroscopy data from high pressure measurements utilizing a diamond anvil cell. In contrast to a Mie-Gruneisen EOS developed for an atomic solid, the specific heat and Gruneisen coefficient depend on both density and temperature.

  8. Theoretical study of the molecular bases that control photochemical processes with biological and nanotechnological interest

    OpenAIRE

    Saurí Peris, Vicenta

    2013-01-01

    El trabajo desarrollado en la tesis doctoral que lleva por título "Theoretical study of the molecular bases that control photochemical processes with biological and nanotechnological interest" se enmarca en las líneas de investigación del grupo QCEXVAL (Quantum Chemistry of the Excited State University of Valencia), que nació en el seno del departamento de Química Física de la Universitat de València en 1993. Se han abordado temas de interés metodológico, biológico y nanotecnológico. La prime...

  9. Ion Pair in Extreme Aqueous Environments, Molecular-Based and Electric Conductance Approaches

    Energy Technology Data Exchange (ETDEWEB)

    Chialvo, Ariel A [ORNL; Gruszkiewicz, Miroslaw {Mirek} S [ORNL; Simonson, J Michael {Mike} [ORNL; Palmer, Donald [ORNL; Cole, David R [ORNL

    2009-01-01

    We determine by molecular-based simulation the density profiles of the Na+!Cl! ion-pair association constant in steam environments along three supercritical isotherms to interrogate the behavior of ion speciation in dilute aqueous solutions at extreme conditions. Moreover, we describe a new ultra-sensitive flow-through electric conductance apparatus designed to bridge the gap between the currently lowest steam-density conditions at which we are experimentally able to attain electric conductance measurements and the theoretically-reachable zero-density limit. Finally, we highlight important modeling challenges encountered near the zero-density limit and discuss ways to overcome them.

  10. Determination of phylogenetic position of Pipizini (Diptera: Syrphidae): based on molecular biological and morphological data

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Based on the sequence analysis of 5.8S subunit and internal transcribed spacers (ITS ) of ribosomal RNA gene (rDNA), the molecular phylogenetic tree of representative species of Pipizini and three groups of Syrphidae with different feeding habits (seven species belong to six genera) was constructed. Meanwhile, the phylogenetic tree of tribes (including Pipizini and other 17 tribes of Syrphidae) was constructed using morphological characteristics of adults and larvae and the number of chromosomes. Both the results show that the relationship between Pipizini and predatory groups is closer than that between Pipizini and saprophagous groups. So it is suggested that Pipizini be transferred from Milesiinae to Syrphinae.

  11. Molecular Solid EOS based on Quasi-Harmonic Oscillator approximation for phonons

    Energy Technology Data Exchange (ETDEWEB)

    Menikoff, Ralph [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2014-09-02

    A complete equation of state (EOS) for a molecular solid is derived utilizing a Helmholtz free energy. Assuming that the solid is nonconducting, phonon excitations dominate the specific heat. Phonons are approximated as independent quasi-harmonic oscillators with vibrational frequencies depending on the specific volume. The model is suitable for calibrating an EOS based on isothermal compression data and infrared/Raman spectroscopy data from high pressure measurements utilizing a diamond anvil cell. In contrast to a Mie-Gr ̈uneisen EOS developed for an atomic solid, the specific heat and Gr ̈uneisen coefficient depend on both density and temperature.

  12. Hydration of methanol in water. A DFT-based molecular dynamics study

    CERN Document Server

    Van Erp, T S; Erp, Titus S. van; Meijer, Evert Jan

    2000-01-01

    We studied the hydration of a single methanol molecule in aqueous solution by first-principle DFT-based molecular dynamics simulation. The calculations show that the local structural and short-time dynamical properties of the water molecules remain almost unchanged by the presence of the methanol, confirming the observation from recent experimental structural data for dilute solutions. We also see, in accordance with this experimental work, a distinct shell of water molecules that consists of about 15 molecules. We found no evidence for a strong tangential ordering of the water molecules in the first hydration shell.

  13. A description of the mechanical behavior of composite solid propellants based on molecular theory

    Science.gov (United States)

    Landel, R. F.

    1976-01-01

    Both the investigation and the representation of the stress-strain response (including rupture) of gum and filled elastomers can be based on a simple functional statement. Internally consistent experiments are used to sort out the effects of time, temperature, strain and crosslink density on gum rubbers. All effects are readily correlated and shown to be essentially independent of the elastomer when considered in terms of non-dimensionalized stress, strain and time. A semiquantitative molecular theory is developed to explain this result. The introduction of fillers modifies the response, but, guided by the framework thus provided, their effects can be readily accounted for.

  14. Framework for single input single output nanonetwork-based realistic molecular communication.

    Science.gov (United States)

    Abd El-Atty, Saied M; Gharsseldien, Zakaria M; Lizos, Konstantinos A

    2015-12-01

    Mobile ad hoc molecular nanonetwork (MAMNET) is a new paradigm for the realisation of future nanonetworks. In MAMNET, transmission of nanoscale information from nanomachine to infostation is based on collision and adhesion. In this study, the authors develop a realistic framework for encompassing the electronic structure of the neurotransmitter in the process of transmitting nanoscale information at a single input single output nanonetwork. Nanonetwork performance is evaluated in terms of average packet delay, throughput and incurred traffic rate. Numerical results demonstrate the influence of the neurotransmitter's electronic structure over the performance of nanonetworks.

  15. Nanoscale switch based on interacting molecular dipoles: Cooperativity can improve the device characteristics

    Science.gov (United States)

    Mafé, , Salvador; Manzanares, , José A.; Reiss, Howard

    2011-02-01

    We propose a nanoscale switch, giving a nonlinear function with two conductive states separated by a sharp transition region, on the basis of an array of molecular dipoles. We show theoretically that the local interactions between dipoles result in cooperative phenomena that can significantly improve the switching characteristics. We demonstrate the general validity of the concept in the cases of (i) an electrical switch robust to the finite size and variability effects inherent to the nanoscale and (ii) a sensing layer based on the voltage and ligand concentration dependence of the dipole array conductance.

  16. Curative effect of dabigatran etexilate versus low molecular weight heparin to prevent lower extremity deep venous thrombosis following femoral head prosthetic replacement%达比加群酯与低分子肝素预防髋关节置换术后下肢深静脉血栓的作用比较

    Institute of Scientific and Technical Information of China (English)

    赵伟; 曲虹; 丁美精; 胡小辉

    2016-01-01

    Objective To observe the clinical effects and security of low molecular weight heparin and dabigatran etexilate against deep venous thrombosis( DVT) following femoral head prosthetic replacement. Methods Totally 73 femoral head prosthetic replacement pa-tients were randomized into three groups: routine treatment group with 24 cases, dabigatran etexilate group with 25 cases and low heparin group with 24 cases. Change of platelet count and prothrombin time of the patients in three groups were observed and compared. Occurrence of DVT was observed under color Doppler of lower limbs. Results There was significant differences in DVT prevention between routine treat-ment group,the dabigatran etexilate group and low heparin group groups ( ( P 0.05)。 DE组和LMWH组在治疗期间均无严重出血。结论达比加群酯与低分子肝素均具有较好的预防髋关节置换后DVT的发生,达比加群酯疗效及安全性与低分子肝素作用相当。

  17. Phylogeny of genera Laminaria and Saccharina (Laminariales, Phaeophyceae) based on three molecular markers

    Institute of Scientific and Technical Information of China (English)

    CHI Shan; QIAN Hao; LI Tianyong; WANG Xumin; LIU Cui; REN Lei; TANG Xuexi; LIU Tao

    2014-01-01

    In the past two decades, many studies have focused on the classification within genus Laminaria, ultimately trying to divide it into two subgroups or genera:Laminaria and Saccharina. A significant debate still sur-rounds the question of its division, as the conflicting phylogenetic hypotheses that have resulted from the classification studies are based on different taxon sampling, molecular markers, or analysis methods. It is aimed at elucidate the molecular phylogeny within Laminaria and Saccharina. The nine species of Lami-nariales are sampled from northern Asia and Europe, and 23 new sequences in the nuclear, plastid, and mitochondrial genomes are determined to identify their taxonomic status. The phylogenetic analyses of 71 species are performed, including representatives from six of the seven families of the order Laminariales, based on three separate data sets. An evidence is provided to strongly support a clear split that maintains the two recognized genera, Laminaria and Saccharina, with Laminaria appearing to be the ancestor group. Further, analyses indicate that all taxa in Saccharina and Laminaria did not form a monophyletic lineage, instead Laminariaceae and Lessoniaceae grouped together interlacedly, and Costariaceae appeared as the sister taxon of the Lessoniaceae-Laminariaceae clade. In the phylogenetic analysis, mitochondrial c oxi-dase I (COI) sequences appeared to be the most credible molecular marker which was more befitting than nuclear encoded internal transcribed spacer (ITS) and plastid encoded rbcL for establishment of Laminari-ales systematics. It is the most comprehensive phylogeny of the order Laminariales, and contributes to an enhanced understanding and estimation of the phylogenetic relationships for the economically important seaweeds, Laminaria and Saccharina.

  18. Hybrid Materials Based on Magnetic Layered Double Hydroxides: A Molecular Perspective.

    Science.gov (United States)

    Abellán, Gonzalo; Martí-Gastaldo, Carlos; Ribera, Antonio; Coronado, Eugenio

    2015-06-16

    Design of functional hybrids lies at the very core of synthetic chemistry as it has enabled the development of an unlimited number of solids displaying unprecedented or even improved properties built upon the association at the molecular level of quite disparate components by chemical design. Multifunctional hybrids are a particularly appealing case among hybrid organic/inorganic materials. Here, chemical knowledge is used to deploy molecular components bearing different functionalities within a single solid so that these properties can coexist or event interact leading to unprecedented phenomena. From a molecular perspective, this can be done either by controlled assembly of organic/inorganic molecular tectons into an extended architecture of hybrid nature or by intercalation of organic moieties within the empty channels or interlamellar space offered by inorganic solids with three-dimensional (MOFs, zeolites, and mesoporous hosts) or layered structures (phosphates, silicates, metal dichalcogenides, or anionic clays). This Account specifically illustrates the use of layered double hydroxides (LDHs) in the preparation of magnetic hybrids, in line with the development of soft inorganic chemistry processes (also called "Chimie Douce"), which has significantly contributed to boost the preparation hybrid materials based on solid-state hosts and subsequent development of applications. Several features sustain the importance of LDHs in this context. Their magnetism can be manipulated at a molecular level by adequate choice of constituting metals and interlayer separation for tuning the nature and extent of magnetic interactions across and between planes. They display unparalleled versatility in accommodating a broad range of anionic species in their interlamellar space that encompasses not only simple anions but chemical systems of increasing dimensionality and functionalities. Their swelling characteristics allow for their exfoliation in organic solvents with high

  19. Apixaban versus enoxaparin for thromboprophylaxis after hip replacement

    DEFF Research Database (Denmark)

    Lassen, Michael Rud; Gallus, Alexander; Raskob, Gary E;

    2010-01-01

    There are various regimens for thromboprophylaxis after hip replacement. Low-molecular-weight heparins such as enoxaparin predominantly inhibit factor Xa but also inhibit thrombin to some degree. Orally active, specific factor Xa inhibitors such as apixaban may provide effective thromboprophylaxi...

  20. A clinical-molecular update on azanucleoside-based therapy for the treatment of hematologic cancers.

    Science.gov (United States)

    Diesch, Jeannine; Zwick, Anabel; Garz, Anne-Kathrin; Palau, Anna; Buschbeck, Marcus; Götze, Katharina S

    2016-01-01

    The azanucleosides azacitidine and decitabine are currently used for the treatment of acute myeloid leukemia (AML) and myelodysplastic syndromes (MDS) in patients not only eligible for intensive chemotherapy but are also being explored in other hematologic and solid cancers. Based on their capacity to interfere with the DNA methylation machinery, these drugs are also referred to as hypomethylating agents (HMAs). As DNA methylation contributes to epigenetic regulation, azanucleosides are further considered to be among the first true "epigenetic drugs" that have reached clinical application. However, intriguing new evidence suggests that DNA hypomethylation is not the only mechanism of action for these drugs. This review summarizes the experience from more than 10 years of clinical practice with azanucleosides and discusses their molecular actions, including several not related to DNA methylation. A particular focus is placed on possible causes of primary and acquired resistances to azanucleoside treatment. We highlight current limitations for the success and durability of azanucleoside-based therapy and illustrate that a better understanding of the molecular determinants of drug response holds great potential to overcome resistance. PMID:27330573