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Sample records for based molecular replacement

  1. MrGrid: a portable grid based molecular replacement pipeline.

    Directory of Open Access Journals (Sweden)

    Jason W Schmidberger

    Full Text Available BACKGROUND: The crystallographic determination of protein structures can be computationally demanding and for difficult cases can benefit from user-friendly interfaces to high-performance computing resources. Molecular replacement (MR is a popular protein crystallographic technique that exploits the structural similarity between proteins that share some sequence similarity. But the need to trial permutations of search models, space group symmetries and other parameters makes MR time- and labour-intensive. However, MR calculations are embarrassingly parallel and thus ideally suited to distributed computing. In order to address this problem we have developed MrGrid, web-based software that allows multiple MR calculations to be executed across a grid of networked computers, allowing high-throughput MR. METHODOLOGY/PRINCIPAL FINDINGS: MrGrid is a portable web based application written in Java/JSP and Ruby, and taking advantage of Apple Xgrid technology. Designed to interface with a user defined Xgrid resource the package manages the distribution of multiple MR runs to the available nodes on the Xgrid. We evaluated MrGrid using 10 different protein test cases on a network of 13 computers, and achieved an average speed up factor of 5.69. CONCLUSIONS: MrGrid enables the user to retrieve and manage the results of tens to hundreds of MR calculations quickly and via a single web interface, as well as broadening the range of strategies that can be attempted. This high-throughput approach allows parameter sweeps to be performed in parallel, improving the chances of MR success.

  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 Emanuel; Liu, Xiangyu;

    2014-01-01

    to test a wide spectrum of molecular replacement parameters, such as clusters of different conformations. The result is scored by the ability to identify heavy-atom positions, from anomalous difference Fourier maps, that allow meaningful phases to be determined. The strategy was successfully applied...... but correct molecular replacement solutions with maximum contrast to prime experimental phasing efforts....

  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

    -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...... the identification of weak but correct molecular-replacement solutions with maximum contrast to prime experimental phasing efforts....

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

    DEFF Research Database (Denmark)

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

    2014-01-01

    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 concomitantly the determination of the heavy atom substructure. This is customarily done by direct methods or Patterson-based ap......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...

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. Design of Skin Penetration Enhancers Using Replacement Methods for the Selection of the Molecular Descriptors

    Directory of Open Access Journals (Sweden)

    Beshoy Abdelmalek

    2012-07-01

    Full Text Available Transdermal delivery of certain drugs is challenging because of skin barrier resistance. This study focuses on the implementation of feature-selection algorithms to design chemical penetration enhancers. A database, consisting of 145 polar and nonpolar chemicals, was chosen for the investigation. Replacement, enhanced replacement and stepwise algorithms were applied to identify relevant structural properties of these compounds. The descriptors were calculated using Molecular Modeling Pro™ Plus. Based on the coefficient of determination, the replacement methods outperformed the stepwise approach in selecting the features that best correlated with the flux enhancement ratio. An artificial neural network model was built to map a subset of descriptors from sixty-one nonpolar enhancers onto the output vector. The R2 value improved from 0.68, for a linear model, to 0.74, which shows that the improved framework might be effective in the design of compounds with user-defined properties.

  11. 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.

  12. Replacement

    Directory of Open Access Journals (Sweden)

    S. Radhakrishnan

    2014-03-01

    Full Text Available The fishmeal replaced with Spirulina platensis, Chlorella vulgaris and Azolla pinnata and the formulated diet fed to Macrobrachium rosenbergii postlarvae to assess the enhancement ability of non-enzymatic antioxidants (vitamin C and E, enzymatic antioxidants (superoxide dismutase (SOD and catalase (CAT and lipid peroxidation (LPx were analysed. In the present study, the S. platensis, C. vulgaris and A. pinnata inclusion diet fed groups had significant (P < 0.05 improvement in the levels of vitamins C and E in the hepatopancreas and muscle tissue. Among all the diets, the replacement materials in 50% incorporated feed fed groups showed better performance when compared with the control group in non-enzymatic antioxidant activity. The 50% fishmeal replacement (best performance diet fed groups taken for enzymatic antioxidant study, in SOD, CAT and LPx showed no significant increases when compared with the control group. Hence, the present results revealed that the formulated feed enhanced the vitamins C and E, the result of decreased level of enzymatic antioxidants (SOD, CAT and LPx revealed that these feeds are non-toxic and do not produce any stress to postlarvae. These ingredients can be used as an alternative protein source for sustainable Macrobrachium culture.

  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......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. The present review summarizes the findings of thirty-five studies of human brain function, including functional magnetic resonance imaging, positron and single-photon computed emission tomography studies, in peri...

  14. 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.

  15. Has resin-based composite replaced amalgam?

    Science.gov (United States)

    Christensen, Gordon J; Child, Paul L

    2010-02-01

    The major health organizations in the world continue to accept amalgam use, but the "amalgam war" of the 1800s is still going on. The end is not in sight. There is little disagreement that amalgam serves well and, although controversial, it appears to have minimal to no health hazards. There is a wide variation in the relative amount of amalgam placed in developed countries, and many dentists in North America do not use it. However, amalgam is still being used at least some of the time by the majority of practitioners in North America, and most of those practitioners also place resin-based composite in Class II locations. The evolution from amalgam to tooth-colored restorations has been a slow and tumultuous journey. The acceptability of resin-based composite in Class II locations continues to be a question for some dentists, while others have concluded that amalgam is "dead." It would be highly desirable if some of dentists using the alleged poisonous properties of amalgam as a "practice building" ploy would find more legitimate methods to increase their practice activity.

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

    Energy Technology Data Exchange (ETDEWEB)

    He, Hongxing; Fang, Hengrui [Department of Physics and Texas Center for Superconductivity, University of Houston, Houston, Texas 77204 (United States); Miller, Mitchell D. [Department of BioSciences, Rice University, Houston, Texas 77005 (United States); Phillips, George N. Jr [Department of BioSciences, Rice University, Houston, Texas 77005 (United States); Department of Chemistry, Rice University, Houston, Texas 77005 (United States); Department of Biochemistry, University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States); Su, Wu-Pei, E-mail: wpsu@uh.edu [Department of Physics and Texas Center for Superconductivity, University of Houston, Houston, Texas 77204 (United States)

    2016-07-15

    An iterative transform algorithm is proposed to improve the conventional molecular-replacement method for solving the phase problem in X-ray crystallography. Several examples of successful trial calculations carried out with real diffraction data are presented. 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.

  19. 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.

  20. 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.

  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. 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.

  3. Molecular environments of divinyl chlorophylls in Prochlorococcus and Synechocystis: differences in fluorescence properties with chlorophyll replacement.

    Science.gov (United States)

    Mimuro, Mamoru; Murakami, Akio; Tomo, Tatsuya; Tsuchiya, Tohru; Watabe, Kazuyuki; Yokono, Makio; Akimoto, Seiji

    2011-05-01

    A marine cyanobacterium, Prochlorococcus, is a unique oxygenic photosynthetic organism, which accumulates divinyl chlorophylls instead of the monovinyl chlorophylls. To investigate the molecular environment of pigments after pigment replacement but before optimization of the protein moiety in photosynthetic organisms, we compared the fluorescence properties of the divinyl Chl a-containing cyanobacteria, Prochlorococcus marinus (CCMP 1986, CCMP 2773 and CCMP 1375), by a Synechocystis sp. PCC 6803 (Synechocystis) mutant in which monovinyl Chl a was replaced with divinyl Chl a. P. marinus showed a single fluorescence band for photosystem (PS) II at 687nm at 77K; this was accompanied with change in pigment, because the Synechocystis mutant showed the identical shift. No fluorescence bands corresponding to the PS II 696-nm component and PS I longer-wavelength component were detected in P. marinus, although the presence of the former was suggested using time-resolved fluorescence spectra. Delayed fluorescence (DF) was detected at approximately 688nm with a lifetime of approximately 29ns. In striking contrast, the Synechocystis mutant showed three fluorescence bands at 687, 696, and 727nm, but suppressed DF. These differences in fluorescence behaviors might not only reflect differences in the molecular structure of pigments but also differences in molecular environments of pigments, including pigment-pigment and/or pigment-protein interactions, in the antenna and electron transfer systems.

  4. Crystallization and molecular-replacement solution of a truncated form of human recombinant tetranectin

    DEFF Research Database (Denmark)

    Nielsen, Betina Bryde; Kastrup, Jette Sandholm Jensen; Rasmussen, Hanne B.;

    2000-01-01

    The two C-terminal domains, TN23 (residues 17-181), of human recombinant tetranectin, a plasminogen kringle 4 binding C-type lectin, have been crystallized in two different space groups. Using PEG 8000 as precipitant and at a pH of 8.5, crystals belonging to the monoclinic space group C2 are obta.......5 A has been collected from the monoclinic crystals. Using the structure of full-length tetranectin, a molecular-replacement solution has been obtained. The crystal packing shows that TN23 crystallizes as a trimer, with one trimer in the asymmetric unit....

  5. 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.

  6. 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.

  7. Ligand Replacement Approach to Raman-Responded Molecularly Imprinted Monolayer for Rapid Determination of Penicilloic Acid in Penicillin.

    Science.gov (United States)

    Zhang, Liying; Jin, Yang; Huang, Xiaoyan; Zhou, Yujie; Du, Shuhu; Zhang, Zhongping

    2015-12-01

    Penicilloic acid (PA) is a degraded byproduct of penicillin and often causes fatal allergies to humans, but its rapid detection in penicillin drugs remains a challenge due to its similarity to the mother structure of penicillin. Here, we reported a ligand-replaced molecularly imprinted monolayer strategy on a surface-enhanced Raman scattering (SERS) substrate for the specific recognition and rapid detection of Raman-inactive PA in penicillin. The bis(phenylenediamine)-Cu(2+)-PA complex was first synthesized and stabilized onto the surface of silver nanoparticle film that was fabricated by a bromide ion-added silver mirror reaction. A molecularly imprinted monolayer was formed by the further modification of alkanethiol around the stabilized complex on the Ag film substrate, and the imprinted recognition site was then created by the replacement of the complex template with Raman-active probe molecule p-aminothiophenol. When PA rebound into the imprinted site in the alkanethiol monolayer, the SERS signal of p-aminothiophenol exhibited remarkable enhancement with a detection limit of 0.10 nM. The imprinted monolayer can efficiently exclude the interference of penicillin and thus provides a selective determination of 0.10‰ (w/w) PA in penicillin, which is about 1 order of magnitude lower than the prescribed residual amount of 1.0‰. The strategy reported here is simple, rapid and inexpensive compared to the traditional chromatography-based methods.

  8. 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.

  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. 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.

  11. 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. 

  12. 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.

  13. A Hybrid Steganography System based on LSB Matching and Replacement

    Directory of Open Access Journals (Sweden)

    Hazem Hiary

    2016-09-01

    Full Text Available This paper proposes a hybrid steganographic ap-proach using the least significant bit (LSB technique for grayscale images. The proposed approach uses both LSB match-ing (LSB-M and LSB replacement to hide the secret data in images. Using hybrid LSB techniques increase the level of security. Thus, attackers cannot easily, if not impossible, extract the secret data. The proposed approach stores two bits in a pixel. The embedding rate can reach up to 1.6 bit per pixel. The proposed approach is evaluated and subjected to various kinds of image processing attacks. The performance of the proposed algorithm is compared with two other relevant techniques; pixel-value differencing (PVD and Complexity Based LSB-M (CBL. Experimental results indicate that the proposed algorithm out-performs PVD in terms of imperceptibility. Also, it significantly outperforms CBL in two main features; higher embedding rate (ER, and more robust to most common image processing attacks such as median filtering, histogram equalization, and rotation.

  14. A Novel Diversity-Based Replacement Strategy for Evolutionary Algorithms.

    Science.gov (United States)

    Segura, Carlos; Coello Coello, Carlos A; Segredo, Eduardo; Aguirre, Arturo Hernandez

    2016-12-01

    Premature convergence is one of the best-known drawbacks that affects the performance of evolutionary algorithms. An alternative for dealing with this problem is to explicitly try to maintain proper diversity. In this paper, a new replacement strategy that preserves useful diversity is presented. The novelty of our method is that it combines the idea of transforming a single-objective problem into a multiobjective one, by considering diversity as an explicit objective, with the idea of adapting the balance induced between exploration and exploitation to the various optimization stages. Specifically, in the initial phases, larger amounts of diversity are accepted. The diversity measure considered in this paper is based on calculating distances to the closest surviving individual. Analyses with a multimodal function better justify the design decisions and provide greater insight into the working operation of the proposal. Computational results with a packing problem that was proposed in a popular contest illustrate the usefulness of the proposal. The new method significantly improves on the best results known to date for this problem and compares favorably against a large number of state-of-the-art schemes.

  15. X-ray diffraction analysis and molecular-replacement solution of the cyan fluorescent protein dsFP483

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Meitian; Patel, Hetal N.; Wachter, Rebekka M., E-mail: rwachter@asu.edu [Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona (United States)

    2005-10-01

    The coral-derived cyan fluorescent protein dsFP483 has been crystallized and diffraction data were collected to 2.1 Å. A molecular-replacement solution is presented for 83% of the protein contents of the asymmetric unit. A novel cyan fluorescent protein, dsFP483 from the coral Discosoma striata, has been crystallized. Diffraction data were collected to 2.1 Å and processed in space group C2. Molecular-replacement methods were applied using the closely related red fluorescent protein DsRed as a search model. The asymmetric unit appears to contain six protein molecules (1.5 tetramers), five of which (83%) could be located by the molecular-replacement searches.

  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.

  17. 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 to test the hypothesis that certain dentist-, patient- and restoration-related variables are associated with the decision between repairing and replacing restorations....

  18. NVR-BIP: Nuclear Vector Replacement using Binary Integer Programming for NMR Structure-Based Assignments.

    Science.gov (United States)

    Apaydin, Mehmet Serkan; Çatay, Bülent; Patrick, Nicholas; Donald, Bruce R

    2011-05-01

    Nuclear magnetic resonance (NMR) spectroscopy is an important experimental technique that allows one to study protein structure and dynamics in solution. An important bottleneck in NMR protein structure determination is the assignment of NMR peaks to the corresponding nuclei. Structure-based assignment (SBA) aims to solve this problem with the help of a template protein which is homologous to the target and has applications in the study of structure-activity relationship, protein-protein and protein-ligand interactions. We formulate SBA as a linear assignment problem with additional nuclear overhauser effect constraints, which can be solved within nuclear vector replacement's (NVR) framework (Langmead, C., Yan, A., Lilien, R., Wang, L. and Donald, B. (2003) A Polynomial-Time Nuclear Vector Replacement Algorithm for Automated NMR Resonance Assignments. Proc. the 7th Annual Int. Conf. Research in Computational Molecular Biology (RECOMB), Berlin, Germany, April 10-13, pp. 176-187. ACM Press, New York, NY. J. Comp. Bio., (2004), 11, pp. 277-298; Langmead, C. and Donald, B. (2004) An expectation/maximization nuclear vector replacement algorithm for automated NMR resonance assignments. J. Biomol. NMR, 29, 111-138). Our approach uses NVR's scoring function and data types and also gives the option of using CH and NH residual dipolar coupling (RDCs), instead of NH RDCs which NVR requires. We test our technique on NVR's data set as well as on four new proteins. Our results are comparable to NVR's assignment accuracy on NVR's test set, but higher on novel proteins. Our approach allows partial assignments. It is also complete and can return the optimum as well as near-optimum assignments. Furthermore, it allows us to analyze the information content of each data type and is easily extendable to accept new forms of input data, such as additional RDCs.

  19. Molecular replacement studies on crystal structure of DesBl-B2 Despentapeptide (B26-B30) insulin

    Institute of Scientific and Technical Information of China (English)

    刁家升; 万柱礼; 常文瑞; 梁栋材

    1997-01-01

    Using the crystal structure of Despentapeptide (B26-B30) insulin (DPI) as the search model, the crystal structure of DesBl-B2 Despentapeptide (B26-B30) insulin (DesBl-2 DPI) has been studied by the molecular replacement method. There is one DesBl-2 DPI molecule in each crystallographic asymmetric unit. The cross rotation function search and the translation function search show apparent peaks and thus determine the orientation and position of DesBl-2 DPI molecule in the cell respectively. The subsequent three-dimensional structural rebuilding and refine-ment of DesBl-2 DPI molecule confirm the results by molecular replacement method.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Effects and patients' experiences of interactive video-based physiotherapy at home after shoulder joint replacement

    OpenAIRE

    Eriksson, Lisbeth

    2009-01-01

    Physiotherapy is essential to optimize the results of shoulder joint replacement, but requires a close monitoring and co-operation between patient and physiotherapist. The development of telerehabilitation brings opportunities for distance-spanning and home-based physiotherapy interventions. The aim of this thesis is to explore effects and to describe experiences among patients participating in interactive video-based physiotherapy at home after shoulder joint replacement. A series of 22 pati...

  5. A two-dimensional model of cyclic strain accumulation in ultra-high molecular weight polyethylene knee replacements.

    Science.gov (United States)

    Reeves, E A; Barton, D C; FitzPatrick, D P; Fisher, J

    1998-01-01

    As new methods of sterilization of the ultra-high molecular weight polyethylene (UHMWPE) component in knee replacements are introduced, reported incidents of delamination will decrease. The prediction of plastic strain accumulation and associated failure mechanisms will then become more important in knee replacement design. The finite element analysis reported in this paper aims to advance the modelling of strain accumulation in UHMWPE over repeated gait cycles and seeks to determine the effects of the knee replacement design variables of geometry and kinematics. Material testing was performed under cyclic and creep conditions to generate the elastic, viscoplastic material model that has been used in this time-dependent analysis. Non-conforming geometries were found to accumulate plastic strains at higher rates than conforming geometries. The anatomical motion known as rollback initially produced lower strain rates, but predictions of the long-term response indicated that designs which allow rollback may produce higher strains than static designs after only about a week of loading for a knee replacement patient.

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

    Science.gov (United States)

    van den Oever, Martien; Molenveld, Karin

    2017-07-25

    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 bio-based plastics were presented, together with economic considerations. The present paper discusses the mechanical and thermal properties of a range of commercially available bio-based plastics based on polylactic acid (PLA), cellulose esters, starch and polyamides, and the feasibility of replacing fossil-based counterparts based on performance. The evaluation is approached from an end user perspective. First, potentially suitable bio-based plastics are selected based on manufacturers' specifications in technical data sheets, then a first experimental evaluation is performed on injection moulded ISO specimens, and finally a further selection of plastics is tested on large 50×70cm panels. This technical feasibility study indicates that so far bio-based plastics do not completely match the properties of high performance materials like flame retardant V-0 PC/ABS blends used in electronic devices. The performance gap is being decreased by the development of stereocomplex PLA and hybrid PLA blends with polycarbonate, which offer clearly improved properties with respect to maximum usage temperature and toughness. In addition, several materials meet the V-0 flammability requirements needed in specific durable applications. On the other hand, improving these properties so far has negative consequences for the bio-based content. This study also shows that replacement of bulk polymers like PS is feasible using PLA compounds with a bio-based content as high as 85%.

  7. 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.

  8. The utility of comparative models and the local model quality for protein crystal structure determination by Molecular Replacement

    Directory of Open Access Journals (Sweden)

    Pawlowski Marcin

    2012-11-01

    Full Text Available Abstract Background Computational models of protein structures were proved to be useful as search models in Molecular Replacement (MR, a common method to solve the phase problem faced by macromolecular crystallography. The success of MR depends on the accuracy of a search model. Unfortunately, this parameter remains unknown until the final structure of the target protein is determined. During the last few years, several Model Quality Assessment Programs (MQAPs that predict the local accuracy of theoretical models have been developed. In this article, we analyze whether the application of MQAPs improves the utility of theoretical models in MR. Results For our dataset of 615 search models, the real local accuracy of a model increases the MR success ratio by 101% compared to corresponding polyalanine templates. On the contrary, when local model quality is not utilized in MR, the computational models solved only 4.5% more MR searches than polyalanine templates. For the same dataset of the 615 models, a workflow combining MR with predicted local accuracy of a model found 45% more correct solution than polyalanine templates. To predict such accuracy MetaMQAPclust, a “clustering MQAP” was used. Conclusions Using comparative models only marginally increases the MR success ratio in comparison to polyalanine structures of templates. However, the situation changes dramatically once comparative models are used together with their predicted local accuracy. A new functionality was added to the GeneSilico Fold Prediction Metaserver in order to build models that are more useful for MR searches. Additionally, we have developed a simple method, AmIgoMR (Am I good for MR?, to predict if an MR search with a template-based model for a given template is likely to find the correct solution.

  9. 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.

  10. Structure-based chemical modification strategy for enzyme replacement treatment of phenylketonuria.

    Science.gov (United States)

    Wang, Lin; Gamez, Alejandra; Sarkissian, Christineh N; Straub, Mary; Patch, Marianne G; Han, Gye Won; Striepeke, Steve; Fitzpatrick, Paul; Scriver, Charles R; Stevens, Raymond C

    2005-01-01

    Structure-based protein engineering coupled with chemical modifications (e.g., pegylation) is a powerful combination to significantly improve the development of proteins as therapeutic agents. As a test case, phenylalanine ammonia-lyase (PAL, EC 4.3.1.5) was selected for enzyme replacement therapy in phenylketonuria [C.R. Scriver, S. Kaufman, Hyperphenylalaninemia:phenylalanine Hydroxylase Deficiency. The Metabolic and Molecular Bases of Inherited Disease, McGraw-Hill, New York, 2001, Chapter 77], an inherited metabolic disorder (OMIM 261600) causing mental retardation due to deficiency of the enzyme l-phenylalanine hydroxylase (EC 1.14.16.1). Previous in vivo studies of recombinant PAL demonstrated a lowering of blood l-phenylalanine levels; yet, the metabolic effect was not sustained due to protein degradation and immunogenicity [C.N. Sarkissian, Z. Shao, F. Blain, R. Peevers, H. Su, R. Heft, T.M. Chang, C.R. Scriver, A different approach to treatment of phenylketonuria:phenylalanine degradation with recombinant phenylalanine ammonia lyase, Proc. Natl. Acad. Sci. USA 96 (1999) 2339; J.A. Hoskins, G. Jack, H.E. Wade, R.J. Peiris, E.C. Wright, D.J. Starr, J. Stern, Enzymatic control of phenylalanine intake in phenylketonuria, Lancet 1 (1980) 392; C.M. Ambrus, S. Anthone, C. Horvath, K. Kalghatgi, A.S. Lele, G. Eapen, J.L. Ambrus, A.J. Ryan, P. Li, Extracorporeal enzyme reactors for depletion of phenylalanine in phenylketonuria, Ann. Intern. Med. 106 (1987) 531]. Here, we report the 1.6A three-dimensional structure of Rhodosporidium toruloides PAL, structure-based molecular engineering, pegylation of PAL, as well as in vitro and in vivo PKU mouse model studies on pegylated PAL formulations. Our results show that pegylation of R. toruloides PAL leads to promising therapeutic efficacy after subcutaneous injection by enhancing the in vivo activity, lowering plasma phenylalanine, and leading to reduced immunogenicity. The three-dimensional structure of PAL provides a

  11. The Molecular Bacterial Load Assay Replaces Solid Culture for Measuring Early Bactericidal Response to Antituberculosis Treatment

    Science.gov (United States)

    Mtafya, Bariki; Phillips, Patrick P. J.; Hoelscher, Michael; Ntinginya, Elias N.; Kohlenberg, Anke; Rachow, Andrea; Rojas-Ponce, Gabriel; McHugh, Timothy D.; Heinrich, Norbert

    2014-01-01

    We evaluated the use of the molecular bacterial load (MBL) assay, for measuring viable Mycobacterium tuberculosis in sputum, in comparison with solid agar and liquid culture. The MBL assay provides early information on the rate of decline in bacterial load and has technical advantages over culture in either form. PMID:24871215

  12. A Computationally Efficient P-LRU based Optimal Cache Heap Object Replacement Policy

    Directory of Open Access Journals (Sweden)

    Burhan Ul Islam Khan

    2017-01-01

    Full Text Available The recent advancement in the field of distributed computing depicts a need of developing highly associative and less expensive cache memories for the state-of-art processors i.e., Intel Core i6, i7, etc. Hence, various conventional studies introduced cache replacement policies which are one of the prominent key factors to determine the effectiveness of a cache memory. Most of the conventional cache replacement algorithms are found to be as not so efficient on memory management and complexity analysis. Therefore, a significant and thorough analysis is required to suggest a new optimal solution for optimizing the state-of-the-art cache replacement issues. The proposed study aims to conceptualize a theoretical model for optimal cache heap object replacement. The proposed model incorporates Tree based and MRU (Most Recently Used pseudo-LRU (Least Recently Used mechanism and configures it with JVM’s garbage collector to replace the old referenced objects from the heap cache lines. The performance analysis of the proposed system illustrates that it outperforms the conventional state of art replacement policies with much lower cost and complexity. It also depicts that the percentage of hits on cache heap is relatively higher than the conventional technologies.

  13. Carbon Nanotube Based Molecular Electronics

    Science.gov (United States)

    Srivastava, Deepak; Saini, Subhash; Menon, Madhu

    1998-01-01

    Carbon nanotubes and the nanotube heterojunctions have recently emerged as excellent candidates for nanoscale molecular electronic device components. Experimental measurements on the conductivity, rectifying behavior and conductivity-chirality correlation have also been made. While quasi-one dimensional simple heterojunctions between nanotubes with different electronic behavior can be generated by introduction of a pair of heptagon-pentagon defects in an otherwise all hexagon graphene sheet. Other complex 3- and 4-point junctions may require other mechanisms. Structural stability as well as local electronic density of states of various nanotube junctions are investigated using a generalized tight-binding molecular dynamics (GDBMD) scheme that incorporates non-orthogonality of the orbitals. The junctions investigated include straight and small angle heterojunctions of various chiralities and diameters; as well as more complex 'T' and 'Y' junctions which do not always obey the usual pentagon-heptagon pair rule. The study of local density of states (LDOS) reveal many interesting features, most prominent among them being the defect-induced states in the gap. The proposed three and four pointjunctions are one of the smallest possible tunnel junctions made entirely of carbon atoms. Furthermore the electronic behavior of the nanotube based device components can be taylored by doping with group III-V elements such as B and N, and BN nanotubes as a wide band gap semiconductor has also been realized in experiments. Structural properties of heteroatomic nanotubes comprising C, B and N will be discussed.

  14. 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...

  15. 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 syste...... 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....

  16. Efficient Certificate-Based Signcryption Secure against Public Key Replacement Attacks and Insider Attacks

    OpenAIRE

    Yang Lu; Jiguo Li

    2014-01-01

    Signcryption is a useful cryptographic primitive that achieves confidentiality and authentication in an efficient manner. As an extension of signcryption in certificate-based cryptography, certificate-based signcryption preserves the merits of certificate-based cryptography and signcryption simultaneously. In this paper, we present an improved security model of certificate-based signcryption that covers both public key replacement attack and insider security. We show that an existing certific...

  17. 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.

  18. Efficient certificate-based signcryption secure against public key replacement attacks and insider attacks.

    Science.gov (United States)

    Lu, Yang; Li, Jiguo

    2014-01-01

    Signcryption is a useful cryptographic primitive that achieves confidentiality and authentication in an efficient manner. As an extension of signcryption in certificate-based cryptography, certificate-based signcryption preserves the merits of certificate-based cryptography and signcryption simultaneously. In this paper, we present an improved security model of certificate-based signcryption that covers both public key replacement attack and insider security. We show that an existing certificate-based signcryption scheme is insecure in our model. We also propose a new certificate-based signcryption scheme that achieves security against both public key replacement attacks and insider attacks. We prove in the random oracle model that the proposed scheme is chosen-ciphertext secure and existentially unforgeable. Performance analysis shows that the proposed scheme outperforms all the previous certificate-based signcryption schemes in the literature.

  19. Efficient Certificate-Based Signcryption Secure against Public Key Replacement Attacks and Insider Attacks

    Directory of Open Access Journals (Sweden)

    Yang Lu

    2014-01-01

    Full Text Available Signcryption is a useful cryptographic primitive that achieves confidentiality and authentication in an efficient manner. As an extension of signcryption in certificate-based cryptography, certificate-based signcryption preserves the merits of certificate-based cryptography and signcryption simultaneously. In this paper, we present an improved security model of certificate-based signcryption that covers both public key replacement attack and insider security. We show that an existing certificate-based signcryption scheme is insecure in our model. We also propose a new certificate-based signcryption scheme that achieves security against both public key replacement attacks and insider attacks. We prove in the random oracle model that the proposed scheme is chosen-ciphertext secure and existentially unforgeable. Performance analysis shows that the proposed scheme outperforms all the previous certificate-based signcryption schemes in the literature.

  20. 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.

  1. 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

  2. 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.

  3. 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.

  4. Replacing Amalgam Restorations: A Standardized Protocol Based on Analyzing Tissue Physicochemical Modifications.

    Science.gov (United States)

    Decup, Franck; Epaillard, Alexandre; Chemla, Florence

    2015-12-01

    Almost 60% of operative dentistry is devoted to replacing restorations. When practitioners have to replace an amalgam restoration, they tend to opt for an adhesive restoration, as it is conservative of tooth tissues and mimics the natural appearance of teeth. Based on a literature review, the aim of this article is to determine the best tissue approach when replacing an old amalgam by a new adhesive restoration. After analyzing and understanding tissue alterations due to the amalgam corrosion process, the authors propose an analytical approach to managing the situation. Both tissue orientated and specific mechanical approaches are developed and should be implemented to carry out the optimal clinical procedure and achieve the most conservative and durable treatment.

  5. 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.

  6. [Will the new molecular karyotyping BACs-on-Beads technique replace the traditional cytogenetic prenatal diagnostics? Preliminary reports].

    Science.gov (United States)

    Piotrowski, Krzysztof; Henkelman, Małgorzata; Zajaczek, Stanisław

    2012-04-01

    Recently several attempts have been made to introduce molecular karyotyping techniques into prenatal diagnosis. These methods can be used not only for the diagnosis of classical aneuploidies, but first of all they should be employed in the diagnostics of microaberrations, which are not revealed by low resolution methods of classical cytogenetics. The new method BACs-on-Beads is designed for quick detection of broad panel of aneuploidies and microdeletions, by the specified detection of deletions and duplications in the examined fetal DNA acquired from amniocytes. Prenatal diagnostics was performed with the use of BACs-on-Beads and classical amniocyte karyotyping simultaneously in a group of 54 pregnancies. This new method proved to be fully compatible with typical karyotyping in cultures of amniocytes in 98.2%. It was confirmed that the main advantage of this method is the possibility of quick diagnosis, within 48 hours, with much wider spectrum of detected anomalies when compared to classical methods. Contrary to other molecular karyotyping methods, the BACs-on-Beads technique is more economical, less time consuming and less complex equipment is needed than in case of other methods. We suppose that this technique can replace classical karyotyping methods in the near future.

  7. Bases moleculares de las leucemias agudas

    Directory of Open Access Journals (Sweden)

    G. Martínez Antuña

    2006-04-01

    Full Text Available El gran desarrollo de la biología molecular en los últimos años ha contribuido a un importante avance en los conocimientos relacionados con las bases moleculares de las leucemias agudas (LA. Ademas de profundizar en la biología de estas enfermedades y conocer las bases moleculares, ha renido también gran impacto en mejorar el resultado de los tratamientos y disminuir la toxicidad de las terapias.

  8. [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.

  9. Molecular Machine-Based Active Plasmonics

    Science.gov (United States)

    2011-07-21

    integrated multifunctional sensors and devices based on switchable molecules. This outcome is essential for the development of carbon nanotube...constitutes a seminal step towards functional nanoelectromechanical systems ( NEMS ) based on artificial molecular muscles. In addition, we have published a

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

    Energy Technology Data Exchange (ETDEWEB)

    Han, Jeong Ho; Nyo, Kye Ho; Lee, Deok Hyun; Lim, Deok Jae; Ahn, Jin Keun [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of); Kim, Sun Jin [Hanyang Univ., Seoul (Korea, Republic of)

    1996-01-01

    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).

  11. 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...... 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......, 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...

  12. Niobate-based octahedral molecular sieves

    Science.gov (United States)

    Nenoff, Tina M.; Nyman, May D.

    2003-07-22

    Niobate-based octahedral molecular sieves having significant activity for multivalent cations and a method for synthesizing such sieves are disclosed. The sieves have a net negatively charged octahedral framework, comprising niobium, oxygen, and octahedrally coordinated lower valence transition metals. The framework can be charge balanced by the occluded alkali cation from the synthesis method. The alkali cation can be exchanged for other contaminant metal ions. The ion-exchanged niobate-based octahedral molecular sieve can be backexchanged in acidic solutions to yield a solution concentrated in the contaminant metal. Alternatively, the ion-exchanged niobate-based octahedral molecular sieve can be thermally converted to a durable perovskite phase waste form.

  13. 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.

  14. The Modelling Of Basing Holes Machining Of Automatically Replaceable Cubical Units For Reconfigurable Manufacturing Systems With Low-Waste Production

    Science.gov (United States)

    Bobrovskij, N. M.; Levashkin, D. G.; Bobrovskij, I. N.; Melnikov, P. A.; Lukyanov, A. A.

    2017-01-01

    Article is devoted the decision of basing holes machining accuracy problems of automatically replaceable cubical units (carriers) for reconfigurable manufacturing systems with low-waste production (RMS). Results of automatically replaceable units basing holes machining modeling on the basis of the dimensional chains analysis are presented. Influence of machining parameters processing on accuracy spacings on centers between basing apertures is shown. The mathematical model of carriers basing holes machining accuracy is offered.

  15. [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.

  16. 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.

  17. 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).

  18. Setting safe acute exposure limits for halon replacement chemicals using physiologically based pharmacokinetic modeling.

    Science.gov (United States)

    Vinegar, A; Jepson, G W; Cisneros, M; Rubenstein, R; Brock, W J

    2000-08-01

    Most proposed replacements for Halon 1301 as a fire suppressant are halogenated hydrocarbons. The acute toxic endpoint of concern for these agents is cardiac sensitization. An approach is described that links the cardiac endpoint as assessed in dogs to a target arterial concentration in humans. Linkage was made using a physiologically based pharmacokinetic (PBPK) model. Monte Carlo simulations, which account for population variability, were used to establish safe exposure times at different exposure concentrations for Halon 1301 (bromotrifluoromethane), CF(3)I (trifluoroiodomethane), HFC-125 (pentafluoroethane), HFC-227ea (1,1,1,2,3,3,3-heptafluoropropane), and HFC-236fa (1,1,1,3,3,3-hexafluoropropane). Application of the modeling technique described here not only makes use of the conservative cardiac sensitization endpoint, but also uses an understanding of the pharmacokinetics of the chemical agents to better establish standards for safe exposure. The combined application of cardiac sensitization data and physiologically based modeling provides a quantitative approach, which can facilitate the selection and effective use of halon replacement candidates.

  19. A situated reasoning architecture for space-based repair and replace tasks

    Science.gov (United States)

    Bloom, Ben; Mcgrath, Debra; Sanborn, Jim

    1989-01-01

    Space-based robots need low level control for collision detection and avoidance, short-term load management, fine-grained motion, and other physical tasks. In addition, higher level control is required to focus strategic decision making as missions are assigned and carried out. Reasoning and control must be responsive to ongoing changes in the environment. Research aimed at bridging the gap between high level artificial intelligence (AI) planning techniques and task-level robot programming for telerobotic systems is described. Situated reasoning is incorporated into AI and Robotics systems in order to coordinate a robot's activity within its environment. An integrated system under development in a component maintenance domain is described. It is geared towards replacing worn and/or failed Orbital Replacement Units (ORUs) designed for use aboard NASA's Space Station Freedom based on the collection of components available at a given time. High level control reasons in component space in order to maximize the number operational component-cells over time, while the task-level controls sensors and effectors, detects collisions, and carries out pick and place tasks in physical space. Situated reasoning is used throughout the system to cope with component failures, imperfect information, and unexpected events.

  20. DNA Based Molecular Scale Nanofabrication

    Science.gov (United States)

    2015-12-04

    water adsorption on DNA origami template and its impact on DNA- mediated chemical reactions. We also extended the concept of DNA- mediated reaction to...addition, we have expanded our efforts to include DNA- mediated HF etching of SiÜ2, DNA- mediated nanoimprinting lithography, DNA-based patterning of self...detailed kinetics study of DNA- mediated chemical reactions. Examples of such reactions include chemical vapor deposition (CVD) of inorganic oxide and HF

  1. The cytotoxicity of organobismuth compounds with certain molecular structures can be diminished by replacing the bismuth atom with an antimony atom in the molecules.

    Science.gov (United States)

    Kohri, Kumiko; Yoshida, Eiko; Yasuike, Shuji; Fujie, Tomoya; Yamamoto, Chika; Kaji, Toshiyuki

    2015-06-01

    Organic-inorganic hybrid molecules, which are composed of an organic structure and metal(s), are indispensable for synthetic chemical reactions; however, their toxicity has been incompletely understood. In the present study, we discovered two cytotoxic organobismuth compounds whose cytotoxicity diminished upon replacement of the intramolecular bismuth atom with an antimony atom. The intracellular accumulation of the organobismuth compounds was much higher than that of the organoantimony compounds with the corresponding organic structures. We also showed that both the organic structure and bismuth atom are required for certain organobismuth compounds to exert their cytotoxic effect, suggesting that the cytotoxicity of such a compound is a result of an interaction between the organic structure and the bismuth atom. The present data suggest that organobismuth compounds with certain molecular structures exhibit cytotoxicity via an interaction between the molecular structure and the bismuth atom, and this cytotoxicity can be diminished by replacing the bismuth atom with an antimony atom, resulting in lower intracellular accumulation.

  2. 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....../week). The IG trained with loads of 10 repetition maximum from week 1 to 10 after THR. Before surgery and after the intervention, performance was evaluated by leg extension power (primary outcome), isometric strength (hip abduction + flexion), sit-to-stand test (STS), stair test and 20 meter walking speed...

  3. 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.

  4. Botulinum neurotoxin serotype A specific cell-based potency assay to replace the mouse bioassay.

    Science.gov (United States)

    Fernández-Salas, Ester; Wang, Joanne; Molina, Yanira; Nelson, Jeremy B; Jacky, Birgitte P S; Aoki, K Roger

    2012-01-01

    Botulinum neurotoxin serotype A (BoNT/A), a potent therapeutic used to treat various disorders, inhibits vesicular neurotransmitter exocytosis by cleaving SNAP25. Development of cell-based potency assays (CBPAs) to assess the biological function of BoNT/A have been challenging because of its potency. CBPAs can evaluate the key steps of BoNT action: receptor binding, internalization-translocation, and catalytic activity; and therefore could replace the current mouse bioassay. Primary neurons possess appropriate sensitivity to develop potential replacement assays but those potency assays are difficult to perform and validate. This report describes a CBPA utilizing differentiated human neuroblastoma SiMa cells and a sandwich ELISA that measures BoNT/A-dependent intracellular increase of cleaved SNAP25. Assay sensitivity is similar to the mouse bioassay and measures neurotoxin biological activity in bulk drug substance and BOTOX® product (onabotulinumtoxinA). Validation of a version of this CBPA in a Quality Control laboratory has led to FDA, Health Canada, and European Union approval for potency testing of BOTOX®, BOTOX® Cosmetic, and Vistabel®. Moreover, we also developed and optimized a BoNT/A CBPA screening assay that can be used for the discovery of novel BoNT/A inhibitors to treat human disease.

  5. 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.

  6. 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

  7. Semifragile Speech Watermarking Based on Least Significant Bit Replacement of Line Spectral Frequencies

    Directory of Open Access Journals (Sweden)

    Mohammad Ali Nematollahi

    2017-01-01

    Full Text Available There are various techniques for speech watermarking based on modifying the linear prediction coefficients (LPCs; however, the estimated and modified LPCs vary from each other even without attacks. Because line spectral frequency (LSF has less sensitivity to watermarking than LPC, watermark bits are embedded into the maximum number of LSFs by applying the least significant bit replacement (LSBR method. To reduce the differences between estimated and modified LPCs, a checking loop is added to minimize the watermark extraction error. Experimental results show that the proposed semifragile speech watermarking method can provide high imperceptibility and that any manipulation of the watermark signal destroys the watermark bits since manipulation changes it to a random stream of bits.

  8. 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.

  9. 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.

  10. 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.

  11. 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...

  12. Fluorimetric determination of phytic acid in urine based on replacement reaction.

    Science.gov (United States)

    Chen, Yingyu; Chen, Jingwen; Ma, Kang; Cao, Shuhong; Chen, Xiaoqing

    2007-12-19

    A sensitive fluorimetric method for determination of phytic acid in human urine samples was described. The method was based on a fluorimetric replacement reaction, in which the added phytic acid replaced the Cu2+ ion from Cu2+-gelatin complex, liberating the fluorescent gelatin molecule. The fluorescence of the solution was accordingly recovered proportionally to the amount of the foreign phytic acid. The excitation wavelength was 273.5 nm and the characteristic emission wavelength was 305.0 nm, respectively. The calibration graph was obtained by plotting the recovered fluorescent intensity at maximum 305.0 nm against the added standard phytic acid, and was divided into two sections. One section was linear over the range of 0.40-2.40 mg L(-1) with a linear regression equation of I(f) = -0.895+15.146c (R2 > 0.9993), and the other over the range of 2.40-9.20 mg L(-1) with a linear regression equation of I(f) = -29.526+26.113c (R2 > 0.9996), respectively. The relative standard deviation (R.S.D.) at 95% confidence degree for a 2.0 mg L(-1) of standard phytic acid within 1 month was less than 1.26% (n = 5), indicating the procedure is reproducible. The detection and the quantification limits of phytic acid were estimated to be 0.23 and 0.40 mg L(-1), respectively. The proposed method was applied to the determination of phytic acid in urine samples and the found concentrations of phytic acid in urine were in the range of 0.49-0.75 mg L(-1) with recoveries of 96.2-108.8%. Comparison of the obtained results with the reported HPLC was performed, indicating the proposed method was reliable.

  13. 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

  14. 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.

  15. 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.``

  16. 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

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

    NARCIS (Netherlands)

    Oever, van den Martien; Molenveld, Karin

    2017-01-01

    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 bio

  18. 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

  19. Ankle replacement

    Science.gov (United States)

    Ankle arthroplasty - total; Total ankle arthroplasty; Endoprosthetic ankle replacement; Ankle surgery ... You may not be able to have a total ankle replacement if you have had ankle joint infections in ...

  20. Knee Replacement

    Science.gov (United States)

    Knee replacement is surgery for people with severe knee damage. Knee replacement can relieve pain and allow you to ... Your doctor may recommend it if you have knee pain and medicine and other treatments are not ...

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. Bio-based biodegradable film to replace the standard polyethylene cover for silage conservation.

    Science.gov (United States)

    Borreani, Giorgio; Tabacco, Ernesto

    2015-01-01

    The research was aimed at studying whether the polyethylene (PE) film currently used to cover maize silage could be replaced with bio-based biodegradable films, and at determining the effects on the fermentative and microbiological quality of the resulting silages in laboratory silo conditions. Biodegradable plastic film made in 2 different formulations, MB1 and MB2, was compared with a conventional 120-μm-thick PE film. A whole maize crop was chopped; ensiled in MB1, MB2, and PE plastic bags, 12.5kg of fresh weight per bag; and opened after 170d of conservation. At silo opening, the microbial and fermentative quality of the silage was analyzed in the uppermost layer (0 to 50mm from the surface) and in the whole mass of the silo. All the silages were well fermented with little differences in fermentative quality between the treatments, although differences in the mold count and aerobic stability were observed in trial 1 for the MB1 silage. These results have shown the possibility of successfully developing a biodegradable cover for silage for up to 6mo after ensiling. The MB2 film allowed a good silage quality to be obtained even in the uppermost part of the silage close to the plastic film up to 170d of conservation, with similar results to those obtained with the PE film. The promising results of this experiment indicate that the development of new degradable materials to cover silage till 6mo after ensiling could be possible.

  6. Development of 10B-Based 3He Replacement Neutron Detectors

    Science.gov (United States)

    King, Michael J.; Gozani, Tsahi; Hilliard, Donald B.

    2011-12-01

    Radiation portal monitors (RPM) are currently deployed at United States border crossings to passively inspect vehicles and persons for any emission of neutrons and/or gamma rays, which may indicate the presence of unshielded nuclear materials. The RPM module contains an organic scintillator with 3He proportional counters to detect gamma rays and thermalized neutrons, respectively. The supply of 3He is rapidly dwindling, requiring alternative detectors to provide the same function and performance. Our alternative approach is one consisting of a thinly-coated 10B flat-panel ionization chamber neutron detector that can be deployed as a direct drop-in replacement for current RPM 3He detectors. The uniqueness of our approach in providing a large-area detector is in the simplicity of construction, scalability of the unit cell detector, ease of adaptability to a variety of applications and low cost. Currently, Rapiscan Laboratories and Helicon Thin Film Systems have designed and developed an operational 100 cm2 multi-layer prototype 10BB-based ionization chamber.

  7. 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*.

  8. Replacement of petroleum based hydraulic fluids with a soybean-based alternative

    Energy Technology Data Exchange (ETDEWEB)

    Rose, B.; Rivera, P.

    1998-05-01

    Despite the best preventative measures, ruptured hoses, spills and leaks occur with use of all hydraulic equipment. Although these releases do not usually produce a RCRA regulated waste, they are often a reportable occurrence. Clean-up and subsequent administrative procedure involves additional costs, labor and work delays. Concerns over these releases, especially related to Sandia National Laboratories (SNL) vehicles hauling waste on public roads prompted Fleet Services (FS) to seek an alternative to the standard petroleum based hydraulic fluid. Since 1996 SNL has participated in a pilot program with the University of Iowa (UNI) and selected vehicle manufacturers, notably John Deere, to field test hydraulic fluid produced from soybean oil in twenty of its vehicles. The vehicles included loaders, graders, sweepers, forklifts and garbage trucks. Research was conducted for several years at UNI to modify and market soybean oils for industrial uses. Soybean oil ranks first in worldwide production of vegetable oils (29%), and represents a tremendous renewable resource. Initial tests with soybean oil showed excellent lubrication and wear protection properties. Lack of oxidative stability and polymerization of the oil were concerns. These concerns were being addressed through genetic alteration, chemical modification and use of various additives, and the improved lubricant is in the field testing stage.

  9. 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.

  10. 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

  11. 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...

  12. Percutaneous Transcatheter Mitral Valve Replacement: Patient-specific Three-dimensional Computer-based Heart Model and Prototyping.

    Science.gov (United States)

    Vaquerizo, Beatriz; Theriault-Lauzier, Pascal; Piazza, Nicolo

    2015-12-01

    Mitral regurgitation is the most prevalent valvular heart disease worldwide. Despite the widespread availability of curative surgical intervention, a considerable proportion of patients with severe mitral regurgitation are not referred for treatment, largely due to the presence of left ventricular dysfunction, advanced age, and comorbid illnesses. Transcatheter mitral valve replacement is a promising therapeutic alternative to traditional surgical valve replacement. The complex anatomical and pathophysiological nature of the mitral valvular complex, however, presents significant challenges to the successful design and implementation of novel transcatheter mitral replacement devices. Patient-specific 3-dimensional computer-based models enable accurate assessment of the mitral valve anatomy and preprocedural simulations for transcatheter therapies. Such information may help refine the design features of novel transcatheter mitral devices and enhance procedural planning. Herein, we describe a novel medical image-based processing tool that facilitates accurate, noninvasive assessment of the mitral valvular complex, by creating precise three-dimensional heart models. The 3-dimensional computer reconstructions are then converted to a physical model using 3-dimensional printing technology, thereby enabling patient-specific assessment of the interaction between device and patient. It may provide new opportunities for a better understanding of the mitral anatomy-pathophysiology-device interaction, which is of critical importance for the advancement of transcatheter mitral valve replacement.

  13. Advanced molecular devices based on light-driven molecular motors

    NARCIS (Netherlands)

    Chen, Jiawen

    2015-01-01

    Nature has provided a large collection of molecular machines and devices that are among the most amazing nanostructures on this planet. These machines are able to operate complex biological processes which are of great importance in our organisms. Inspired by these natural devices, artificial molecu

  14. 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.

  15. Use of the Cusum technique for evaluation of a CT-based navigation system for total knee replacement.

    Science.gov (United States)

    Nizard, Remy S; Porcher, Raphael; Ravaud, Philippe; Vangaver, Edouard; Hannouche, Didier; Bizot, Pascal; Sedel, Laurent

    2004-08-01

    Most of the early failures of total knee replacements are related to technical flaws. Conventional ancillary devices achieve good alignment in the frontal plane in only an average of 75% of total knee replacements. Computer-assisted surgery may improve the technical quality of implantation surgery. The aim of our study was to evaluate the use of computer-assisted surgery using a quality control process. Seventy-eight total knee arthroplasties were done with a CT-based computer-assisted surgery system. The outcomes studied were alignment of the lower limb, implant positioning, and operative time. The target for alignment was 180 degrees +/- 3 degrees. Cusum analysis showed that the three outcomes were controlled during the study. The cusum test identified any existing outliers. Because few data were available at the beginning of this study regarding computer-assisted surgery for total knee replacement, a randomized study was not relevant. However, a control of the procedure was mandatory. The cusum technique allowed continuous evaluation of the performance of the new procedure, and is a useful tool in assessing new technology. The results of this study showed that it is possible to do a randomized study to determine if computer-assisted surgery can improve the technical result of total knee replacement.

  16. A method of meta-mechanism combination and replacement based on motion study

    Directory of Open Access Journals (Sweden)

    Yadong Fang

    2015-01-01

    Full Text Available Lacking the effective methods to reduce labor and cost, many small- and medium-sized assembly companies are facing with the problem of high cost for a long time. In order to reduce costs of manual operations, the method of meta-mechanism combination and replacement is studied. In this paper, we mainly discuss assembling motion analysis, workpieces position information acquisition, motion library construction, assembling motion analysis by Maynard’s operation sequence technique, meta-mechanism database establishment, and match of motion and mechanism. At the same time, the principle, process, and system realization framework of mechanism replacement are introduced. Lastly, problems for low-cost automation of the production line are basically resolved by operator motion analysis and meta-mechanism combination and match.

  17. Replacement Value - Representation of Fair Value in Accounting. Techniques and Modeling Suitable for the Income Based Approach

    OpenAIRE

    MANEA MARINELA – DANIELA

    2011-01-01

    The term fair value is spread within the sphere of international standards without reference to any detailed guidance on how to apply. However, specialized tangible assets, which are rarely sold, the rule IAS 16 "Intangible assets " makes it possible to estimate fair value using an income approach or a replacement cost or depreciation. The following material is intended to identify potential modeling of fair value as an income-based approach, appealing to techniques used by professional evalu...

  18. Highly cross-linked polyethylene in total hip and knee replacement: spatial distribution of molecular orientation and shape recovery behavior.

    Science.gov (United States)

    Takahashi, Yasuhito; Masaoka, Toshinori; Pezzotti, Giuseppe; Shishido, Takaaki; Tateiwa, Toshiyuki; Kubo, Kosuke; Yamamoto, Kengo

    2014-01-01

    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.

  19. 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.

  20. 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.

  1. A quantitative assessment of the risk of transmission of bovine spongiform encephalopathy by tallow-based calf milk-replacer.

    Science.gov (United States)

    Paisley, Larry G; Hostrup-Pedersen, Julie

    2004-04-30

    A Monte Carlo simulation model was constructed to assess the risk of BSE transmission to calves by calf milk-replacer (CMR). We assumed that any BSE infectivity in the CMR would be associated with the allowable levels of impurities in tallow used to manufacture the milk-replacer. Simulations used three different levels of impurities, six different distributions of the BSE infectivity titers of CNS tissues and with and without inclusion of specified risk material (SRM). Our results suggest that tallow-based CMR could have been responsible for some BSE infections in nearly all simulations. The reduction in the allowable impurities in tallow and the exclusion of SRM have greatly reduced--but have not eliminated--the risk of BSE transmission by CMR The results of the simulations are associated with much uncertainty.

  2. A quantitative assessment of the risk of transmission of bovine spongiform encephalopathy by tallow-based calf milk-replacer

    DEFF Research Database (Denmark)

    Paisley, Larry; Hostrup-Pedersen, J.

    2004-01-01

    A Monte Carlo simulation model was constructed to assess the risk of BSE transmission to calves by calf milk-replacer (CMR). We assumed that any BSE infectivity in the CMR would be associated with the allowable levels of impurities in tallow used to manufacture the milk-replacer. Simulations used...... three different levels of impurities, six different distributions of the BSE infectivity titers of CNS tissues and with and without inclusion of specified risk material (SRM). Our results suggest that tallow-based CMR could have been responsible for some BSE infections in nearly all simulations....... The reduction in the allowable impurities in tallow and the exclusion of SRM have greatly reduced-but have not eliminated-the risk of BSE transmission by CMR The results of the simulations are associated with much uncertainty....

  3. 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.

  4. 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.

  5. 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.

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

    OpenAIRE

    Zhenzhong Guo; Anca Florea; Mengjuan Jiang; Yong Mei; Weiying Zhang; Aidong Zhang; Robert Săndulescu; Nicole Jaffrezic-Renault

    2016-01-01

    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 conclu...

  7. Fatty Acid-Based Monomers as Styrene Replacements for Liquid Molding Resins

    Science.gov (United States)

    2005-05-01

    methacrylation of diglycidyl ether of bisphenol A ( DGEBA ) [8] (Fig. 1) catalyzed using AMC-2 (Aerojet Chemicals, Rancho Cordova, CA), which is a... DGEBA , and its methacrylated analog is dubbed VE 828. The effect of VE molecular weight on the properties of VE/FA resins was not tested, but will be

  8. 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.

  9. Long-term in vitro culture of bovine preantral follicles: Effect of base medium and medium replacement methods.

    Science.gov (United States)

    Araújo, V R; Gastal, M O; Wischral, A; Figueiredo, J R; Gastal, E L

    2015-10-01

    Two culture media and replacement methods were compared during long-term in vitro culture of secondary follicles of cattle using α-MEM(+) or TCM-199(+) as base media. The medium replacement methods were: Conventional - removal and subsequent addition of the same amount (60μl) in a 100μl aliquot (MEM-C and TCM-C), and Small Supplementation - addition of 5μl of fresh medium to an initial small aliquot (50μl), resulting in a final volume of 125μl on the last day of culture (MEM-S and TCM-S). A total of 207 secondary follicles were cultured individually for 32 days at 38.5°C in 5% CO2 and medium replacement was performed every other day. The MEM-S treatment resulted in a larger (P0.05) the follicular and estradiol end points for TCM-199(+). The expression of the FSHR gene was greater (Pculture of preantral follicles of cattle if progressive addition of medium is used for medium change.

  10. 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.

  11. 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.

  12. 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.}

  13. 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.

  14. 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.

  15. 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.

  16. 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).

  17. 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.

  18. 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%.

  19. Logic circuits based on molecular spider systems.

    Science.gov (United States)

    Mo, Dandan; Lakin, Matthew R; Stefanovic, Darko

    2016-08-01

    Spatial locality brings the advantages of computation speed-up and sequence reuse to molecular computing. In particular, molecular walkers that undergo localized reactions are of interest for implementing logic computations at the nanoscale. We use molecular spider walkers to implement logic circuits. We develop an extended multi-spider model with a dynamic environment wherein signal transmission is triggered via localized reactions, and use this model to implement three basic gates (AND, OR, NOT) and a cascading mechanism. We develop an algorithm to automatically generate the layout of the circuit. We use a kinetic Monte Carlo algorithm to simulate circuit computations, and we analyze circuit complexity: our design scales linearly with formula size and has a logarithmic time complexity.

  20. 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

  1. 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.

  2. Bases moleculares de las lipodistrofias familiares

    OpenAIRE

    2013-01-01

    Con este estudio nos propusimos hacer un diagnóstico genético de pacientes fenotípicamente lipodistróficas y obtener evidencias que contribuyeran a esclarecer los mecanismos moleculares por los que se produce la pérdida de TA en pacientes con lipodistrofias familiares.

  3. 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

  4. Oligo Tröger's bases--new molecular scaffolds.

    Science.gov (United States)

    Dolenský, Bohumil; Havlík, Martin; Král, Vladimír

    2012-05-21

    Oligo Tröger's bases are compounds containing two or more Tröger's base subunits (1,5-methanodiareno[b,f][1,5]diazocines) sharing one or more arene parts. Due to their interesting molecular shapes, these compounds are studied as chiral molecular tweezers, clips, cavitands, clefts, calixes, etc. This review includes all available data on oligo Tröger's bases, and introduces their preparation and properties to a wide audience.

  5. Biomechanical Analysis of a Novel Prosthesis Based on the Physiological Curvature of Endplate for Cervical Disc Replacement.

    Directory of Open Access Journals (Sweden)

    Cheng-Cheng Yu

    Full Text Available Biomechanical analysis of a novel prosthesis based on the physiological curvature of endplate was performed.To compare the biomechanical differences between a novel prosthesis based on the physiological curvature of the endplate and the Prestige LP prosthesis after cervical disc replacement (CDR.Artificial disc prostheses have been widely used to preserve the physiological function of treated and adjacent motion segments in CDR, while most of those present a flat surface instead of an arcuate surface which approximately similar to anatomic structures in vivo. We first reported a well-designed artificial disc prosthesis based on the physiological curvature of the endplate.Three motion segments of 24 ovine cervical spines (C2-5 were evaluated in a robotic spine system with axial compressive loads of 50N. Testing conditions were as follows: 1 intact, 2 C3-4 CDR with artificial disc prosthesis based on the physiological curvature of the endplate, and 3 C3-4 CDR with the Prestige LP prosthesis. The range of motion (ROM and the pressures on the inferior surface of the two prostheses were recorded and analyzed.As compared to the intact state, the ROM of all three segments had no significant difference in the replacement group. Additionally, there was no significant difference in ROM between the two prostheses. The mean pressure on the novel prosthesis was significantly less than the Prestige LP prosthesis.ROM in 3 groups (intact group, CDR group with novel prosthesis and CDR group with Prestige LP showed no significant difference. The mean pressure on the inferior surface of the novel prosthesis was significantly lower than the Prestige LP prosthesis. Therefore, the novel artificial disc prosthesis is feasible and effective, and can reduce the implant-bone interface pressure on the endplate, which may be one possible reason of prosthesis subsidence.

  6. Unidirectional light-driven molecular motors based on overcrowded alkenes.

    Science.gov (United States)

    Cnossen, Arjen; Browne, Wesley R; Feringa, Ben L

    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 for performing work at the nanoscale. In this chapter, progress on light-driven molecular motors based on overcrowded alkenes is reviewed. Both the so-called first and second generation molecular motors are discussed, as well as their potential applications.

  7. Three-dimensional computer graphics-based ankle morphometry with computerized tomography for total ankle replacement design and positioning.

    Science.gov (United States)

    Kuo, Chien-Chung; Lu, Hsuan-Lun; Leardini, Alberto; Lu, Tung-Wu; Kuo, Mei-Ying; Hsu, Horng-Chaung

    2014-05-01

    Morphometry of the bones of the ankle joint is important for the design of joint replacements and their surgical implantations. However, very little three-dimensional (3D) data are available and not a single study has addressed the Chinese population. Fifty-eight fresh frozen Chinese cadaveric ankle specimens, 26 females, and 32 males, were CT-scanned in the neutral position and their 3D computer graphics-based models were reconstructed. The 3D morphology of the distal tibia/fibula segment and the full talus was analyzed by measuring 31 parameters, defining the relevant dimensions, areas, and volumes from the models. The measurements were compared statistically between sexes and with previously reported data from Caucasian subjects. The results showed that, within a general similarity of ankle morphology between the current Chinese and previous Caucasian subjects groups, there were significant differences in 9 out of the 31 parameters analyzed. From a quantitative comparison with available prostheses designed for the Caucasian population, few of these designs have both tibial and talar components suitable in dimension for the Chinese population. The current data will be helpful for the sizing, design, and surgical positioning of ankle replacements and for surgical instruments, especially for the Chinese population.

  8. 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.

  9. [Department of the molecular bases of semiotics].

    Science.gov (United States)

    Ternovyĭ, K S

    1995-01-01

    Department of molecular basis of semiotics was organized in 1986. The main task of the department was to work out new approaches in estimation of the state of immune and blood system at the tissue, cell and molecular levels, using biochemical, biophysical and molecular biology techniques. There are several main directions of scientific investigations at the department. Most informational methods were collected in "immunological portrait" for differential diagnostic and complex investigation of the immune system of autoimmune patients. This group of techniques was used to study changes in the immune system of Kievites after the Chernobyl disaster. A decrease of complement and thymic serum activity was detected. Antibodies against nuclear components appeared in 20% of donors. And a higher of circulating immune complex of low molecular weight was observed. Low level of thymic serum activity in blood of autoimmune patients with rheumatoid arthritis, lupus erythematosus, diabetes, herpes and other depends on the appearance of zinc-independent timuline inhibitor less then 2000 D. Another kind of thymic hormone inhibitors was detected in thymectomized adult mice. Its effect disappears when zinc added in blood rather due to competition for lymphocyte surface receptors timuline and its inactive analogue than other mechanism. Therapeutic effect of UV irradiation of patients' blood was shown to be closely connected with the changes in thymic serum activity in respect to stabilization of thymic hormone/inhibitor ratio. The immunochemical techniques were used to detect and investigate tumor-associated chromatin antigens in human and animal tumor cells. Antigens not found in normal tissues were detected when using rabbit antibodies against chromatin of rat hepatocarcinoma and human colon and carcinoma.(ABSTRACT TRUNCATED AT 250 WORDS)

  10. 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.

  11. 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.

  12. 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

  13. 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…

  14. 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

  15. Environmental Assessment: Replacement of Subscale Drone Recovery Boat Dock at Tyndall Air Force Base, Florida

    Science.gov (United States)

    2009-12-01

    to approximately 110 ft below land surface (bls) at Tyndall AFB. This material is relatively permeable and is underlain by the Intracoastal Formation... permeable . The Intracoastal Formation is underlain by highly permeable limestone that extends below 600 ft bls in some areas. In general, the soils of...off base by a solid waste disposal contractor. Metal components on the dock, such as nails , screws, cleats, lamp posts, and the chain-link access gate

  16. 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.

  17. Antibody-controlled actuation of DNA-based molecular circuits

    Science.gov (United States)

    Engelen, Wouter; Meijer, Lenny H. H.; Somers, Bram; de Greef, Tom F. A.; Merkx, Maarten

    2017-02-01

    DNA-based molecular circuits allow autonomous signal processing, but their actuation has relied mostly on RNA/DNA-based inputs, limiting their application in synthetic biology, biomedicine and molecular diagnostics. Here we introduce a generic method to translate the presence of an antibody into a unique DNA strand, enabling the use of antibodies as specific inputs for DNA-based molecular computing. Our approach, antibody-templated strand exchange (ATSE), uses the characteristic bivalent architecture of antibodies to promote DNA-strand exchange reactions both thermodynamically and kinetically. Detailed characterization of the ATSE reaction allowed the establishment of a comprehensive model that describes the kinetics and thermodynamics of ATSE as a function of toehold length, antibody-epitope affinity and concentration. ATSE enables the introduction of complex signal processing in antibody-based diagnostics, as demonstrated here by constructing molecular circuits for multiplex antibody detection, integration of multiple antibody inputs using logic gates and actuation of enzymes and DNAzymes for signal amplification.

  18. 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.

  19. Molecular bases of methamphetamine-induced neurodegeneration.

    Science.gov (United States)

    Cadet, Jean Lud; Krasnova, Irina N

    2009-01-01

    Methamphetamine (METH) is a highly addictive psychostimulant drug, whose abuse has reached epidemic proportions worldwide. The addiction to METH is a major public concern because its chronic abuse is associated with serious health complications including deficits in attention, memory, and executive functions in humans. These neuropsychiatric complications might, in part, be related to drug-induced neurotoxic effects, which include damage to dopaminergic and serotonergic terminals, neuronal apoptosis, as well as activated astroglial and microglial cells in the brain. Thus, the purpose of the present paper is to review cellular and molecular mechanisms that might be responsible for METH neurotoxicity. These include oxidative stress, activation of transcription factors, DNA damage, excitotoxicity, blood-brain barrier breakdown, microglial activation, and various apoptotic pathways. Several approaches that allow protection against METH-induced neurotoxic effects are also discussed. Better understanding of the cellular and molecular mechanisms involved in METH toxicity should help to generate modern therapeutic approaches to prevent or attenuate the long-term consequences of psychostimulant use disorders in humans.

  20. 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.

  1. 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.

  2. 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.

  3. Controlling charge current through a DNA based molecular transistor

    Science.gov (United States)

    Behnia, S.; Fathizadeh, S.; Ziaei, J.

    2017-01-01

    Molecular electronics is complementary to silicon-based electronics and may induce electronic functions which are difficult to obtain with conventional technology. We have considered a DNA based molecular transistor and study its transport properties. The appropriate DNA sequence as a central chain in molecular transistor and the functional interval for applied voltages is obtained. I-V characteristic diagram shows the rectifier behavior as well as the negative differential resistance phenomenon of DNA transistor. We have observed the nearly periodic behavior in the current flowing through DNA. It is reported that there is a critical gate voltage for each applied bias which above it, the electrical current is always positive.

  4. 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.

  5. DESCIFRANDO LAS BASES MOLECULARES DE LA RESISTENCIA CUANTITATIVA Deciphering the Molecular Bases of Quantitative Resistance

    Directory of Open Access Journals (Sweden)

    CAMILO LÓPEZ

    2011-08-01

    Full Text Available Uno de los factores que más afectan los cultivos son las enfermedades ocasionadas por patógenos. La resistencia vegetal ha sido clásicamente dividida en dos tipos: i completa, vertical o cualitativa que es gobernada por un solo gen e 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 mecanismos moleculares subyacentes no han sido estudiados en detalle. En esta revisión se propone un modelo basado en co-localización de genes similares a los genes clásicos 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, lo que culminó con la clonación de varios genes asociados a 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.Plant pathogens are some of the most important factors affecting crop production. Classically two general types of plant resistance to pathogens have been recognized: i complete, vertical or qualitative resistance governed by a single gene; and ii incomplete, horizontal or quantitative resistance, which is governed by several genes. Although quantitative resistance provides broad spectrum and more durable resistance, the underlying molecular mechanism involved in pathogen recognition has not been deeply studied. In this review, we proposed a model to explain the molecular mechanism involved in the pathogen recognition during the quantitative resistance. This is based on the co-localization of similar classical qualitative resistance genes with QTL (Quantitative Trait Loci. In addition, information is presented about the

  6. 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.

  7. Molecular Transistor Based on the Biphenyl Substituents

    Directory of Open Access Journals (Sweden)

    A.G. Malashenko

    2016-11-01

    Full Text Available It was investigated the physical processes in the molecules, which have properties required in case of using as molecular switches, transistors, or other electronic elements of future computers. Studies show that in the molecules of biphenyl substituents the angle between the planes of the phenyl rings depends on the magnitude of the applied external electric field. So, the ratio of squares of cosines of the angles between the phenyl groups in the field 0.01 a.u. and without field reaches 18. It significantly changes the ability of electrons to move along the long axis of the molecule. By varying the nature of the substituents, we can obtain the molecule characteristics that make these molecules promising for future using. This effect provides the use of biphenyl substitutes as transistors in electrical circuits constructed on separate molecules.

  8. Ab initio Path Integral Molecular Dynamics Based on Fragment Molecular Orbital Method

    Science.gov (United States)

    Fujita, Takatoshi; Watanabe, Hirofumi; Tanaka, Shigenori

    2009-10-01

    We have developed an ab initio path integral molecular dynamics method based on the fragment molecular orbital method. This “FMO-PIMD” method can treat both nuclei and electrons quantum mechanically, and is useful to simulate large hydrogen-bonded systems with high accuracy. After a benchmark calculation for water monomer, water trimer and glycine pentamer have been studied using the FMO-PIMD method to investigate nuclear quantum effects on structure and molecular interactions. The applicability of the present approach is demonstrated through a number of test calculations.

  9. 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.

  10. Inquiry-Based Learning of Molecular Phylogenetics

    Science.gov (United States)

    Campo, Daniel; Garcia-Vazquez, Eva

    2008-01-01

    Reconstructing phylogenies from nucleotide sequences is a challenge for students because it strongly depends on evolutionary models and computer tools that are frequently updated. We present here an inquiry-based course aimed at learning how to trace a phylogeny based on sequences existing in public databases. Computer tools are freely available…

  11. 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

  12. Towards a cell-based mechanostat theory of bone: the need to account for osteocyte desensitisation and osteocyte replacement.

    Science.gov (United States)

    Lerebours, Chloé; Buenzli, Pascal R

    2016-09-06

    Bone׳s mechanostat theory describes the adaptation of bone tissues to their mechanical environment. Many experiments have investigated and observed such structural adaptation. However, there is still much uncertainty about how to define the reference mechanical state at which bone structure is adapted and stable. Clinical and experimental observations show that this reference state varies both in space and in time, over a wide range of timescales. We propose here an osteocyte-based mechanostat theory that encodes the mechanical reference state in osteocyte properties. This theory assumes that osteocytes are initially formed adapted to their current local mechanical environment through modulation of their properties. We distinguish two main types of physiological processes by which osteocytes subsequently modify the reference mechanical state at different timescales. One is cell desensitisation, which occurs rapidly and reversibly during an osteocyte׳s lifetime. The other is the replacement of osteocytes during bone remodelling, which occurs over the long timescales of bone turnover. The novelty of this theory is to propose that long-lasting morphological and genotypic osteocyte properties provide a material basis for a long-term mechanical memory of bone that is gradually reset by bone remodelling. We test this theory by simulating long-term mechanical disuse (modelling spinal cord injury), and short-term mechanical loadings (modelling daily exercises) with a mathematical model. The consideration of osteocyte desensitisation and of osteocyte replacement by remodelling is able to capture a number of phenomena and timescales observed during the mechanical adaptation of bone tissues, lending support to this theory.

  13. Web-based Behavioral Treatment for Substance Use Disorders as a Partial Replacement of Standard Methadone Maintenance Treatment

    Science.gov (United States)

    Marsch, Lisa A.; Guarino, Honoria; Acosta, Michelle; Aponte-Melendez, Yesenia; Cleland, Charles; Grabinski, Michael; Brady, Ronald; Edwards, Joyce

    2013-01-01

    This study is the first experimental trial to evaluate the effectiveness of a web-based behavioral intervention when deployed in a model where it partially substituted for standard counseling in a community-based specialty addiction treatment program. New opioid-dependent intakes in methadone maintenance treatment (n=160) were randomly assigned for 12 months to either: (1) standard treatment or (2) reduced standard treatment plus a web-based psychosocial intervention, the Therapeutic Education System (TES). Results demonstrated that replacing a portion of standard treatment with TES resulted in significantly greater rates of objectively measured opioid abstinence (48% vs. 37% abstinence across all study weeks; F(1,158)=5.90, p<.05 and 59% vs. 43% abstinence on weeks participants provided urine samples for testing; F(1,158)=8.81, p<.01). This result was robust and was evident despite how opioid abstinence was operationally defined and evaluated. The potential implications for service delivery models within substance abuse treatment programs and other healthcare entities are discussed. PMID:24060350

  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. 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.

  16. Optimal separable bases and molecular collisions

    Energy Technology Data Exchange (ETDEWEB)

    Poirier, Lionel 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 + 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.

  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.

  18. 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

  19. Self-Propagating Assembly of a Molecular-Based Multilayer

    Energy Technology Data Exchange (ETDEWEB)

    Motiei,L.; Altman, M.; Gupta, T.; Lupo, F.; Gulino, A.; Evmenenko, G.; Dutta, P.; van der Boom, M.

    2008-01-01

    Accelerated growth of a molecular-based material that is an active participant in its continuing self-propagated assembly has been demonstrated. This nonlinear growth process involves diffusion of palladium into a network consisting of metal-based chromophores linked via palladium.

  20. Electronic transport properties of a quinone-based molecular switch

    Science.gov (United States)

    Zheng, Ya-Peng; Bian, Bao-An; Yuan, Pei-Pei

    2016-09-01

    In this paper, we carried out first-principles calculations based on density functional theory and non-equilibrium Green's function to investigate the electronic transport properties of a quinone-based molecule sandwiched between two Au electrodes. The molecular switch can be reversibly switched between the reduced hydroquinone (HQ) and oxidized quinone (Q) states via redox reactions. The switching behavior of two forms is analyzed through their I- V curves, transmission spectra and molecular projected self-consistent Hamiltonian at zero bias. Then we discuss the transmission spectra of the HQ and Q forms at different bias, and explain the oscillation of current according to the transmission eigenstates of LUMO energy level for Q form. The results suggest that this kind of a quinone-based molecule is usable as one of the good candidates for redox-controlled molecular switches.

  1. Environmental Phosphorus Recovery Based on Molecular Bioscavengers

    DEFF Research Database (Denmark)

    Gruber, Mathias Felix

    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...... 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...

  2. 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.

  3. 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

  4. 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

  5. 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

  6. 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.

  7. 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.

  8. 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

  9. 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...

  10. 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.

  11. 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...... the influence of spectral properties and dimensionality of the molecular system on the algorithm efficiency. We test two algorithms, the MinMax and Lanczos, for spectral estimation from an MD trajectory, and use this to derive a practical scheme of time step adaptation in MD relaxation algorithms to improve...

  12. 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)

  13. [Morphofunctional and molecular bases of pineal gland aging].

    Science.gov (United States)

    Khavinson, V Kh; Lin'kova, N S

    2012-01-01

    The review analyzed morphology, molecular and functional aspects of pineal gland aging and methods of it correction. The pineal gland is central organ, which regulates activity of neuroimmunoendocrine, antioxidant and other organisms systems. Functional activity of pineal gland is discreased at aging, which is the reason of melatonin level changing. The molecular and morphology research demonstrated, that pineal gland hadn't strongly pronounced atrophy at aging. Long-term experience showed, that peptides extract of pineal gland epithalamin and synthetic tetrapeptide on it base epithalon restored melatonin secretion in pineal gland and had strong regulatory activity at neuroimmunoendocrine and antioxidant organism systems.

  14. Supramolecular assemblies and molecular recognition of amphiphilic schiff bases with barbituric acid in organized molecular films.

    Science.gov (United States)

    Jiao, Tifeng; Liu, Minghua

    2005-02-24

    A bolaform Schiff base, N,N'-bis(salicylidene)-1,10-decanediamine (BSC10), has been synthesized and its interfacial hydrogen bond formation or molecular recognition with barbituric acid was investigated in comparison with that of a single chain Schiff base, 2-hydroxybenzaldehyde-octadecylamine (HBOA). It has been found that while HBOA formed a monolayer at the air/water interface, the bolaform Schiff base formed a multilayer film with ordered layer structure on water surface. When the Schiff bases were spread on the subphase containing barbituric acid, both of the Schiff bases could form hydrogen bonds with barbituric acid in situ in the spreading films. As a result, an increase of the molecular areas in the isotherms was observed. The in situ H-bonded films could be transferred onto solid substrates, and the transferred multilayer films were characterized by various methods such as UV-vis and FT-IR spectrosopies. Spectral changes were observed for the films deposited from the barbituric acid subphase, which supported the hydrogen bond formation between the Schiff bases and barbituric acid. By measuring the MS-TOF of the deposited films dissolved in CHCl3 solution, it was concluded that a 2:1 complex of HBOA with barbituric acid and a 1:2 complex of BSC10 with barbituric acid were formed. On the other hand, when the multilayer films of both Schiff bases were immersed in an aqueous solution of barbituric acid, a similar molecular recognition through the hydrogen bond occurred. A clear conformational change of the alkyl spacer in the bolaform Schiff base was observed during the complex formation with the barbituric acid.

  15. Optically induced transport through semiconductor-based molecular electronics

    Science.gov (United States)

    Li, Guangqi; Fainberg, Boris D.; Seideman, Tamar

    2015-04-01

    A tight binding model is used to investigate photoinduced tunneling current through a molecular bridge coupled to two semiconductor electrodes. A quantum master equation is developed within a non-Markovian theory based on second-order perturbation theory with respect to the molecule-semiconductor electrode coupling. The spectral functions are generated using a one dimensional alternating bond model, and the coupling between the molecule and the electrodes is expressed through a corresponding correlation function. Since the molecular bridge orbitals are inside the bandgap between the conduction and valence bands, charge carrier tunneling is inhibited in the dark. Subject to the dipole interaction with the laser field, virtual molecular states are generated via the absorption and emission of photons, and new tunneling channels open. Interesting phenomena arising from memory are noted. Such a phenomenon could serve as a switch.

  16. 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...

  17. 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.

  18. 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.

  19. Virtual Screening and Molecular Design Based on Hierarchical Qsar Technology

    Science.gov (United States)

    Kuz'min, Victor E.; Artemenko, A. G.; Muratov, Eugene N.; Polischuk, P. G.; Ognichenko, L. N.; Liahovsky, A. V.; Hromov, A. I.; Varlamova, E. V.

    This chapter is devoted to the hierarchical QSAR technology (HiT QSAR) based on simplex representation of molecular structure (SiRMS) and its application to different QSAR/QSPR tasks. The essence of this technology is a sequential solution (with the use of the information obtained on the previous steps) of the QSAR paradigm by a series of enhanced models based on molecular structure description (in a specific order from 1D to 4D). Actually, it's a system of permanently improved solutions. Different approaches for domain applicability estimation are implemented in HiT QSAR. In the SiRMS approach every molecule is represented as a system of different simplexes (tetratomic fragments with fixed composition, structure, chirality, and symmetry). The level of simplex descriptors detailed increases consecutively from the 1D to 4D representation of the molecular structure. The advantages of the approach presented are an ability to solve QSAR/QSPR tasks for mixtures of compounds, the absence of the "molecular alignment" problem, consideration of different physical-chemical properties of atoms (e.g., charge, lipophilicity), and the high adequacy and good interpretability of obtained models and clear ways for molecular design. The efficiency of HiT QSAR was demonstrated by its comparison with the most popular modern QSAR approaches on two representative examination sets. The examples of successful application of the HiT QSAR for various QSAR/QSPR investigations on the different levels (1D-4D) of the molecular structure description are also highlighted. The reliability of developed QSAR models as the predictive virtual screening tools and their ability to serve as the basis of directed drug design was validated by subsequent synthetic, biological, etc. experiments. The HiT QSAR is realized as the suite of computer programs termed the "HiT QSAR" software that so includes powerful statistical capabilities and a number of useful utilities.

  20. 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.

  1. Countrywise results of total hip replacement. An analysis of 438,733 hips based on the Nordic Arthroplasty Register Association database

    DEFF Research Database (Denmark)

    Mäkelä, Keijo T; Matilainen, Markus; Pulkkinen, Pekka

    2014-01-01

    Background and purpose An earlier Nordic Arthroplasty Register Association (NARA) report on 280,201 total hip replacements (THRs) based on data from 1995-2006, from Sweden, Norway, and Denmark, was published in 2009. The present study assessed THR survival according to country, based on the NARA .......36-0.98) year of follow-up. Interpretation The differences in THR survival rates were considerable, with inferior results in Finland. Brand-level comparison of THRs in Nordic countries will be required....

  2. 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.

  3. 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.

  4. Standardised PCR-based molecular epidemiology of tuberculosis.

    Science.gov (United States)

    Allix-Béguec, C; Supply, P; Wanlin, M; Bifani, P; Fauville-Dufaux, M

    2008-05-01

    A population-based molecular epidemiology investigation has been undertaken to evaluate tuberculosis transmission and control in the Brussels-Capital Region (Belgium). All tuberculosis cases reported from January 2003 to December 2004 were investigated. In total, 536 Mycobacterium tuberculosis isolates (89% of culture-positive samples) were genotyped by the newly standardised 24 loci-based mycobacterial interspersed repetitive unit-variable number tandem-repeat typing, spoligotyping and IS6110 fingerprinting. Of all the patients, 30% were grouped based on strain clusters, suggesting a transmission index of 20%. An unsuspected outbreak entailing > or = 23 patients was evidenced by molecular typing analysis and confirmed by contact tracing. Foreign-born status accounted for 79% of the studied patients, including 37.9% illegal immigrants and asylum seekers. Among foreign-born patients, asylum seekers and illegal immigrants were significantly less abundant in strain clusters than settled residents. Tuberculosis in the Brussels-Capital Region is a bi-faceted problem, comprising both persisting recent transmission and "imported diseases". Molecular epidemiology based on real-time genotyping techniques has proven invaluable in better understanding tuberculosis transmission. However, it will most efficiently contribute to tuberculosis control when implemented in an integrated public health system.

  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. Envisioning the molecular choreography of DNA base excision repair.

    Science.gov (United States)

    Parikh, S S; Mol, C D; Hosfield, D J; Tainer, J A

    1999-02-01

    Recent breakthroughs integrate individual DNA repair enzyme structures, biochemistry and biology to outline the structural cell biology of the DNA base excision repair pathways that are essential to genome integrity. Thus, we are starting to envision how the actions, movements, steps, partners and timing of DNA repair enzymes, which together define their molecular choreography, are elegantly controlled by both the nature of the DNA damage and the structural chemistry of the participating enzymes and the DNA double helix.

  7. An Integrated, Evidence-Based Approach to Transitioning to Operations: Specifications for Future Replacement Lights on ISS

    Science.gov (United States)

    Leveton, Lauren; Brainard, George; Whitmire, Alexandra; Kubey, Alan; Maida, Jim; Bowen, Charles; Johnston, Smith

    2010-01-01

    The International Space Station (ISS) currently uses General Luminaire Assemblies (GLAs) as its primary light source. These GLAs are composed of fluorescent lighting and are integrated into the electrical system on Station. Seventy seven of these units are distributed throughout the vehicle, and many of the lights, having reached their lifespan, are no longer functional; while backup panels are available on orbit, it is anticipated that the supplies of fluorescents on the station will be exhausted by 2015. The ISS vehicle office is therefore preparing to replace all of the GLAs, with Solid State Light Assemblies (SSLAs) composed of white Light Emitting Diodes (LEDs). In the Spring of 2010, an announcement for the replacement lights was released. The announcement specified that proposed lighting systems should use LED technology, given certain power draw restrictions and no changes to how the lights are currently controlled (a central on/off switch per node, and a dial to turn on/off and increase brightness on each lighting unit). The replacement lights are to follow current specifications for brightness levels (lux) and color temperature (degrees Kelvin, or K). Reportedly, the lighting on orbit is dim and suboptimal. The average brightness of the lights (given all lights within a node are operational) is 291 lux; by comparison, recommended office lighting ranges from 200 to 500 lux, and daylight ranges on a typical overcast day, consists of 10,000 to 25,000 lux. Representatives from NASA Behavioral Health and Performance Element (BHP) and Human Factors and Habitability identified that maintaining current brightness levels limits visual acuity, work space, and the use of light as a countermeasure for improving circadian entrainment, hastening phase shifting, evoking acute alertness and enhancing performance. Revised lighting specifications are therefore needed to optimize the replacement lights for the ISS.

  8. A Molecular Selection Index Method Based on Eigenanalysis

    Science.gov (United States)

    Cerón-Rojas, J. Jesús; Castillo-González, Fernando; Sahagún-Castellanos, Jaime; Santacruz-Varela, Amalio; Benítez-Riquelme, Ignacio; Crossa, José

    2008-01-01

    The traditional molecular selection index (MSI) employed in marker-assisted selection maximizes the selection response by combining information on molecular markers linked to quantitative trait loci (QTL) and phenotypic values of the traits of the individuals of interest. This study proposes an MSI based on an eigenanalysis method (molecular eigen selection index method, MESIM), where the first eigenvector is used as a selection index criterion, and its elements determine the proportion of the trait's contribution to the selection index. This article develops the theoretical framework of MESIM. Simulation results show that the genotypic means and the expected selection response from MESIM for each trait are equal to or greater than those from the traditional MSI. When several traits are simultaneously selected, MESIM performs well for traits with relatively low heritability. The main advantages of MESIM over the traditional molecular selection index are that its statistical sampling properties are known and that it does not require economic weights and thus can be used in practical applications when all or some of the traits need to be improved simultaneously. PMID:18716338

  9. 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.

  10. Troger's base molecular scaffolds in dicarboxylic acid recognition.

    Science.gov (United States)

    Goswami, S; Ghosh, K; Dasgupta, S

    2000-04-07

    Artificial receptors (1-5) have been designed and synthesized from simple precursors. The chain length selectivity studies of dicarboxylic acids within the cavities of new fluorescent Troger's base molecular frameworks (1-3) have been carried out with a critical examination of their role of rigidity as well as flexibility in selective binding in comparison to receptor 5. The chiral resolution of the racemic Troger's base receptors (1 and 2) by chiral recognition with (+)- camphoric acid using hydrogen-bonding interactions has been studied.

  11. Fundamental Energetic Materials Initiative: Combat Safe Energetic Ingredients Based on Molecular Design and Crystal Morphology

    Science.gov (United States)

    2011-11-30

    loading conditions at the molecular and crystal levels. Replace one of the six bulk commodity chemicals currently used in all military propellant and...tetrazocine (HMX), nitroglycerin (NG), nitrocellulose (NC)) is the only way to achieve IM compliance. B. M. Rice and J. J. Hare, “A Quantum Mechanical

  12. Photomechanical Bending of Azobenzene-Based Photochromic Molecular Fibers

    Directory of Open Access Journals (Sweden)

    Riku Matsui

    2013-03-01

    Full Text Available Microfibers composed of azobenzene-based photochromic amorphous molecular materials, namely low molecular-mass photochromic materials with a glass-forming property, could be fabricated. These fibers were found to exhibit mechanical bending motion upon irradiation with a laser beam. In addition, the bending direction could be controlled by altering the polarization direction of the irradiated light without changing the position of the light source or the wavelength of the light. In-situ fluorescence observation of mass transport induced at the surface of the fiber doped with CdSe quantum dots suggested that the bending motions were related with the photoinduced mass transport taking place near the irradiated surface of the fiber.

  13. 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.

  14. Toleration, Synthesis or Replacement?

    DEFF Research Database (Denmark)

    Holtermann, Jakob v. H.; Madsen, Mikael Rask

    2016-01-01

    , in order to answer is not yet another partisan suggestion, but rather an attempt at making intelligible both the oppositions and the possibilities of synthesis between normative and empirical approaches to law. Based on our assessment and rational reconstruction of current arguments and positions, we...... therefore outline a taxonomy consisting of the following three basic, ideal-types in terms of the epistemological understanding of the interface of law and empirical studies: toleration, synthesis and replacement. This tripartite model proves useful with a view to teasing out and better articulating......) thus ultimately contributes to the development of a genuine basic science-of-law....

  15. 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.

  16. Molecular Bases Underlying the Hepatoprotective Effects of Coffee

    Directory of Open Access Journals (Sweden)

    Federico Salomone

    2017-01-01

    Full Text Available Coffee is the most consumed beverage worldwide. Epidemiological studies with prospective cohorts showed that coffee intake is associated with reduced cardiovascular and all-cause mortality independently of caffeine content. Cohort and case-control studies reported an inverse association between coffee consumption and the degree of liver fibrosis as well as the development of liver cancer. Furthermore, the beneficial effects of coffee have been recently confirmed by large meta-analyses. In the last two decades, various in vitro and in vivo studies evaluated the molecular determinants for the hepatoprotective effects of coffee. In the present article, we aimed to critically review experimental evidence regarding the active components and the molecular bases underlying the beneficial role of coffee against chronic liver diseases. Almost all studies highlighted the beneficial effects of this beverage against liver fibrosis with the most solid results indicating a pivot role for both caffeine and chlorogenic acids. In particular, in experimental models of fibrosis, caffeine was shown to inhibit hepatic stellate cell activation by blocking adenosine receptors, and emerging evidence indicated that caffeine may also favorably impact angiogenesis and hepatic hemodynamics. On the other side, chlorogenic acids, potent phenolic antioxidants, suppress liver fibrogenesis and carcinogenesis by reducing oxidative stress and counteract steatogenesis through the modulation of glucose and lipid homeostasis in the liver. Overall, these molecular insights may have translational significance and suggest that coffee components need clinical evaluation.

  17. 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.

  18. The effect of the replacement of fat with carbohydrate-based fat replacers on the dough properties and quality of the baked pogaca: a traditional high-fat bakery product

    Directory of Open Access Journals (Sweden)

    Seher SERIN

    2016-01-01

    Full Text Available Abstract Pogaca is a traditional high-fat bakery product in Turkey. This study was conducted to evaluate the effect of fat replacement in pogaca formulation by various amounts (5, 10 and 15 g on 100 g wheat flour basis of inulin, polydextrose and maltodextrin on the properties of dough and quality of pogaca. Dough stickiness values were increased by increasing the amount of fat replacer at the all fat reduction levels (20, 30 and 40% studied. Extensibility and resistance to extension values of dough were also significantly changed due to the fat replacement. Sensory analysis of pogaca showed that the formulations prepared by maltodextrin and polydextrose generally received higher scores than the formulation prepared by inulin. Overall, it was observed that up to 30% of the fat can be replaced in pogaca formulation without any decrease in the physical, textural and sensory quality of pogaca.

  19. Structure-based molecular modeling approaches to GPCR oligomerization.

    Science.gov (United States)

    Kaczor, Agnieszka A; Selent, Jana; Poso, Antti

    2013-01-01

    Classical structure-based drug design techniques using G-protein-coupled receptors (GPCRs) as targets focus nearly exclusively on binding at the orthosteric site of a single receptor. Dimerization and oligomerization of GPCRs, proposed almost 30 years ago, have, however, crucial relevance for drug design. Targeting these complexes selectively or designing small molecules that affect receptor-receptor interactions might provide new opportunities for novel drug discovery. In order to study the mechanisms and dynamics that rule GPCRs oligomerization, it is essential to understand the dynamic process of receptor-receptor association and to identify regions that are suitable for selective drug binding, which may be determined with experimental methods such as Förster resonance energy transfer (FRET) or Bioluminescence resonance energy transfer (BRET) and computational sequence- and structure-based approaches. The aim of this chapter is to provide a comprehensive description of the structure-based molecular modeling methods for studying GPCR dimerization, that is, protein-protein docking, molecular dynamics, normal mode analysis, and electrostatics studies.

  20. Cobalt(Ⅱ)/manganese(Ⅱ)-based molecular metamagnets

    Institute of Scientific and Technical Information of China (English)

    ZHOU YanLing; HU YueQiao; ZENG MingHua

    2012-01-01

    This mini-review covers recent progress in the field of cobalt(Ⅱ)/manganese(Ⅱ)-based molecular metamagnets,which can undergo magnetic phase transitions to a state with a net magnetic moment under the stimulation of external field.We simply discuss mean field theory describing these compounds and the important role of the magnetic anisotropy.The experimental properties of the known Co(Ⅱ)/Mn(Ⅱ)metamagnets are discussed,with emphasis on the variety of means by which the metamagnetic transitions have been observed and studied.

  1. 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.

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

    Science.gov (United States)

    Müller, Klaus

    2014-01-01

    Roche has pioneered structure- and property-based molecular design to drug discovery. While this is an ongoing development, the past three decades feature key events that have revolutionized the way drug discovery is conducted in Big Pharma industry. It has been a great privilege to have been 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 that took place since the early decision of Roche to implement computer-assisted molecular modeling 32 years ago and is devoted to the key players involved. It highlights the internal build-up of structural biology, with protein X-ray structure determination at its core, and the early setup of bioinformatics. It describes the strategic shift to large compound libraries and high-throughput screening with the development of novel compound storage and ultra-high-throughput screening facilities, as well as the strategic return to focused screening of small motif-based compound libraries. 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 data mining concepts with 'matched molecular pair' analysis and novel variants thereof playing crucial roles. As compound properties got more prominent in molecular design, exploration of specific structural motifs for property modulation became a research activity complementary to target-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

  3. Total Ankle Replacement Survival Rates Based on Kaplan-Meier Survival Analysis of National Joint Registry Data.

    Science.gov (United States)

    Bartel, Annette F P; Roukis, Thomas S

    2015-10-01

    National joint registry data provides unique information about primary total ankle replacement (TAR) survival. We sought to recreate survival curves among published national joint registry data sets using the Kaplan-Meier estimator. Overall, 5152 primary and 591 TAR revisions were included over a 2- to 13-year period with prosthesis survival for all national joint registries of 0.94 at 2-years, 0.87 at 5-years and 0.81 at 10-years. National joint registry datasets should strive for completion of data presentation including revision definitions, modes and time of failure, and patients lost to follow-up or death for complete accuracy of the Kaplan-Meier estimator.

  4. Potential applications of plant based derivatives as fat replacers, antioxidants and antimicrobials in fresh and processed meat products.

    Science.gov (United States)

    Hygreeva, Desugari; Pandey, M C; Radhakrishna, K

    2014-09-01

    Growing concern about diet and health has led to development of healthier food products. In general consumer perception towards the intake of meat and meat products is unhealthy because it may increase the risk of diseases like cardiovascular diseases, obesity and cancer, because of its high fat content (especially saturated fat) and added synthetic antioxidants and antimicrobials. Addition of plant derivatives having antioxidant components including vitamins A, C and E, minerals, polyphenols, flavanoids and terpenoids in meat products may decrease the risk of several degenerative diseases. To change consumer attitudes towards meat consumption, the meat industry is undergoing major transformations by addition of nonmeat ingredients as animal fat replacers, natural antioxidants and antimicrobials, preferably derived from plant sources.

  5. Salto Talaris fixed-bearing total ankle replacement system.

    Science.gov (United States)

    Rush, Shannon M; Todd, Nicholas

    2013-01-01

    The Salto Talaris total ankle replacement is an anatomically designed fixed bearing prosthesis available in the United States based on the successful design of the mobile-bearing Salto prosthesis available outside the United States. The original mobile-bearing design was modified and the mobile-bearing was transferred to the precision instrumentation at the trial phase evaluation. Instrumentation and technique allow the surgeon to determine the functional joint axis before final implantation. The Salto Talaris total ankle replacement design blends minimal bone resection and optimizes surface area, cortical contact, and ultra-high molecular weight polyethylene conformity. The authors present an overview of the Salto Talaris total ankle replacement surgical technique and pearls for successful application.

  6. 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.

  7. Partial knee replacement - slideshow

    Science.gov (United States)

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

  8. 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.

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

    DEFF Research Database (Denmark)

    Müller, Klaus

    2014-01-01

    of bioinformatics. It describes the strategic shift to large compound libraries and high-throughput screening with the development of novel compound storage and ultra-high-throughput screening facilities, as well as the strategic return to focused screening of small motif-based compound libraries......Roche has pioneered structure- and property-based molecular design to drug discovery. While this is an ongoing development, the past three decades feature key events that have revolutionized the way drug discovery is conducted in Big Pharma industry. It has been a great privilege to have been...... 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...

  11. 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

    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......-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......: The safety and efficacy results of this study suggest that a AVE5026 dose of between 20 and 40 mg presents an adequate benefit-to-risk ratio....

  12. 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.

  13. 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.

  14. Hydrophobic composition based on mixed-molecular weight polyethylene

    Science.gov (United States)

    Gorlenko, Nikolay; Debelova, Natalya; Sarkisov, Yuriy; Volokitin, Gennadiy; Zavyalova, Elena; Lapova, Tatyana

    2016-01-01

    The paper presents investigations of compositions based on low and high molecular weight polyethylene so as to synthesize a hydrophobic composition for moisture protection of timber. X-ray phase analysis and measurements of the tear-off force of hydrophobic coating needed to apply to the timber surface and the limiting wetting angle are carried out to detect the hydrophobic, adhesive, electrophysical, and physicochemical properties of compositions. Kinetic dependencies are given for moisture absorption of timber specimens. It is shown that the preliminary formation of the texture by the surface patterning or its treatment with low-temperature plasma with the following protective coating results in the improvement of hydrophobic properties of the suggested compositions. These compositions can be used in the capacity of water repellents to protect building materials from moisture including restoration works.

  15. Molecular bases of myelodysplastic syndromes: lessons from animal models.

    Science.gov (United States)

    Komeno, Yukiko; Kitaura, Jiro; Kitamura, Toshio

    2009-06-01

    Myelodysplastic syndrome (MDS) is a clonal disorder of hematopietic stem cells characterized by ineffective hematopoiesis, peripheral blood cytopenia, morphologic dysplasia, and susceptibility to acute myeloid leukemia. Several mechanisms have been suggested as causes of MDS: unbalanced chromosomal abnormalities reflecting a gain or loss of chromosomal material, point mutations of transcription factors, and inactivation of p53. However, appropriate animal models that mimic MDS have long been lacking. We recently reported a novel murine model of MDS that recapitulates trilineage dysplasia and transformation to AML. In this review, we summarize the animal models of MDS and discuss the molecular bases of MDS as well as those of leukemia and myeloproliferative disorders (MPD). J. Cell. Physiol. 219: 529-534, 2009. (c) 2009 Wiley-Liss, Inc.

  16. 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.

  17. The internet of molecular things based on FRET

    OpenAIRE

    Kuşçu, Murat; Akan, Özgür Barış

    2016-01-01

    Molecular devices, which consist of single or a few molecules, are envisioned to perform advanced tasks such as molecular information processing and collaborative sensing/actuating if they are operated in a cooperative manner. To connect these nanoscopic primitive devices with each other and with macroscale networks, and thus, to realize the internet of molecular devices, requires fundamentally different and novel approaches, other than the molecular or electromagnetic nanocommunications. Rec...

  18. 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.

  19. 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.

  20. Toleration, Synthesis or Replacement?

    DEFF Research Database (Denmark)

    Holtermann, Jakob v. H.; Madsen, Mikael Rask

    2016-01-01

    to have considerable problems keeping a clear focus on the key question: What are the implications of this empirical turn in terms of philosophy of legal science, of the social understanding of IL, and, not least, of the place of doctrinal scholarship after the alleged Wende? What is needed, we argue......, in order to answer is not yet another partisan suggestion, but rather an attempt at making intelligible both the oppositions and the possibilities of synthesis between normative and empirical approaches to law. Based on our assessment and rational reconstruction of current arguments and positions, we...... therefore outline a taxonomy consisting of the following three basic, ideal-types in terms of the epistemological understanding of the interface of law and empirical studies: toleration, synthesis and replacement. This tripartite model proves useful with a view to teasing out and better articulating...

  1. 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.

  2. Will the new cytogenetics replace the old cytogenetics?

    Science.gov (United States)

    Salman, M; Jhanwar, S C; Ostrer, H

    2004-10-01

    With the advent of array-based comparative genomic hybridization technology, the analog cytogenetic analysis that has been used for the past 100 years could be replaced by the quantitative, microarray-based molecular analysis. Major advantages of the new array-based cytogenetic technologies are the high resolution and the high throughput. This technology is the first to offer an autonomous whole-chromosome analysis in one hybridization reaction for the detection of submicroscopic gains/losses. However, as with any new technology, it needs to be validated with regard to its performance in various applications (e.g. clinical genetic testing and cancer applications), comparative cost, and the data interpretation.

  3. POLYANA-A tool for the calculation of molecular radial distribution functions based on Molecular Dynamics trajectories

    Science.gov (United States)

    Dimitroulis, Christos; Raptis, Theophanes; Raptis, Vasilios

    2015-12-01

    We present an application for the calculation of radial distribution functions for molecular centres of mass, based on trajectories generated by molecular simulation methods (Molecular Dynamics, Monte Carlo). When designing this application, the emphasis was placed on ease of use as well as ease of further development. In its current version, the program can read trajectories generated by the well-known DL_POLY package, but it can be easily extended to handle other formats. It is also very easy to 'hack' the program so it can compute intermolecular radial distribution functions for groups of interaction sites rather than whole molecules.

  4. 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.

  5. 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

  6. 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.

  7. 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.

  8. Molecular mechanisms of acid-base sensing by the kidney.

    Science.gov (United States)

    Brown, Dennis; Wagner, Carsten A

    2012-05-01

    A major function of the kidney is to collaborate with the respiratory system to maintain systemic acid-base status within limits compatible with normal cell and organ function. It achieves this by regulating the excretion and recovery of bicarbonate (mainly in the proximal tubule) and the secretion of buffered protons (mainly in the distal tubule and collecting duct). How proximal tubular cells and distal professional proton transporting (intercalated) cells sense and respond to changes in pH, bicarbonate, and CO(2) status is a question that has intrigued many generations of renal physiologists. Over the past few years, however, some candidate molecular pH sensors have been identified, including acid/alkali-sensing receptors (GPR4, InsR-RR), kinases (Pyk2, ErbB1/2), pH-sensitive ion channels (ASICs, TASK, ROMK), and the bicarbonate-stimulated adenylyl cyclase (sAC). Some acid-sensing mechanisms in other tissues, such as CAII-PDK2L1 in taste buds, might also have similar roles to play in the kidney. Finally, the function of a variety of additional membrane channels and transporters is altered by pH variations both within and outside the cell, and the expression of several metabolic enzymes are altered by acid-base status in parts of the nephron. Thus, it is possible that a master pH sensor will never be identified. Rather, the kidney seems equipped with a battery of molecules that scan the epithelial cell environment to mount a coordinated physiologic response that maintains acid-base homeostasis. This review collates current knowledge on renal acid-base sensing in the context of a whole organ sensing and response process.

  9. Aeronautical Information System Replacement

    Data.gov (United States)

    Department of Transportation — Aeronautical Information System Replacement is a web-enabled, automation means for the collection and distribution of Service B messages, weather information, flight...

  10. 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.

  11. 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.

  12. 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.

  13. U.S. Air Force Environmental Assessment: Repair by Replacement JP-8 Fuel Transfer Line Tinker Air Force Base, Oklahoma

    Science.gov (United States)

    2011-12-01

    asphalt ). Solid waste generated on Tinker AFB is disposed of at an off-base landfill. The nearest landfill to Tinker AFB is the Southeast Oklahoma...operations. Hazards associated with the handling of combustible materials would also increase as would the amount of wear and tear on Base roads...removal from engines  Abrasive blasting Conducting these activities requires the use of large volumes of solvents and the generation of dust and

  14. Replacement policies for dairy cows

    DEFF Research Database (Denmark)

    Nielsen, Lars Relund

    In a recent paper a hierarchical Markov decision processes (MDP) with finite state and action space was formulated for the dairy cow replacement problem with stage lengths of 1 d. Bayesian updating was used to predict the performance of each cow in the herd and economic decisions were based...

  15. 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

  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. 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.

  19. Hip joint replacement

    Science.gov (United States)

    ... You will be asked to start moving and walking as soon as the first day after surgery. Some people need a short stay in a rehabilitation center ... may need a second replacement. Younger, more active people may wear out parts of their new hip. It may need to be replaced ... Hip fracture Osteoarthritis vs. rheumatoid ...

  20. Molecular clips based on propanediurea : synthesis and physical properties

    NARCIS (Netherlands)

    Jansen, Robertus Johannes

    2002-01-01

    This thesis describes the synthesis and physical properties of a series of molecular clips derived from the concave molecule propanediurea. These molecular clips are cavity-containing receptors that can bind a variety of aromatic guests. This binding is a result of hydrogen bonding and pi-pi stackin

  1. Actin-based motility propelled by molecular motors

    Science.gov (United States)

    Upadyayula, Sai Pramod; Rangarajan, Murali

    2012-09-01

    Actin-based motility of Listeria monocytogenes propelled by filament end-tracking molecular motors has been simulated. Such systems may act as potential nanoscale actuators and shuttles useful in sorting and sensing biomolecules. Filaments are modeled as three-dimensional elastic springs distributed on one end of the capsule and persistently attached to the motile bacterial surface through an end-tracking motor complex. Filament distribution is random, and monomer concentration decreases linearly as a function of position on the bacterial surface. Filament growth rate increases with monomer concentration but decreases with the extent of compression. The growing filaments exert push-pull forces on the bacterial surface. In addition to forces, torques arise due to two factors—distribution of motors on the bacterial surface, and coupling of torsion upon growth due to the right-handed helicity of F-actin—causing the motile object to undergo simultaneous translation and rotation. The trajectory of the bacterium is simulated by performing a force and torque balance on the bacterium. All simulations use a fixed value of torsion. Simulations show strong alignment of the filaments and the long axis of the bacterium along the direction of motion. In the absence of torsion, the bacterial surface essentially moves along the direction of the long axis. When a small amount of the torsion is applied to the bacterial surface, the bacterium is seen to move in right-handed helical trajectories, consistent with experimental observations.

  2. 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.

  3. 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.

  4. 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

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

    Science.gov (United States)

    Weber, Uwe; Constantinescu, Mihai A.; Woermann, Ulrich; Schmitz, Felix; Schnabel, Kai

    2016-01-01

    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 (t=-78, p<0.44) or in the quality (t=-99, p<0.34). With respect to performance, it was possible to demonstrate a strong treatment effect. In the practical (t=-3.33, p<0.002, d=0.943) and in the total score (t=-2.65, p<0.011, d=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

  6. 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.

  7. Modeling functional changes to Escherichia coli thymidylate synthase upon single residue replacements: a structure-based approach

    Directory of Open Access Journals (Sweden)

    Majid Masso

    2015-01-01

    Full Text Available Escherichia coli thymidylate synthase (TS is an enzyme that is indispensable to DNA synthesis and cell division, as it provides the only de novo source of dTMP by catalyzing the reductive methylation of dUMP, thus making it a key target for chemotherapeutic agents. High resolution X-ray crystallographic structures are available for TS and, owing to its relatively small size, successful experimental mutagenesis studies have been conducted on the enzyme. In this study, an in silico mutagenesis technique is used to investigate the effects of single amino acid substitutions in TS on enzymatic activity, one that employs the TS protein structure as well as a knowledge-based, four-body statistical potential. For every single residue TS variant, this approach yields both a global structural perturbation score and a set of local environmental perturbation scores that characterize the mutated position as well as all structurally neighboring residues. Global scores for the TS variants are capable of uniquely characterizing groups of residue positions in the enzyme according to their physicochemical, functional, or structural properties. Additionally, these global scores elucidate a statistically significant structure–function relationship among a collection of 372 single residue TS variants whose activity levels have been experimentally determined. Predictive models of TS variant activity are subsequently trained on this dataset of experimental mutants, whose respective feature vectors encode information regarding the mutated position as well as its six nearest residue neighbors in the TS structure, including their environmental perturbation scores.

  8. 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.

  9. Elemental and Molecular Heritage: An Internet-based Display

    Directory of Open Access Journals (Sweden)

    Henry S. Rzepa

    1998-03-01

    Full Text Available The background to a Web page describing elemental and molecular heritage at Imperial College chemistry department is described. Photographs are shown of the original samples of elemental bromine and crystalline silicon, and molecular ferrocene and mauveine. 3D "Hyperactive" models of these systems are shown, together with a recently discovered heterocyclic systems scorpionine, which like mauveine is made by a deceptively simple chemical synthesis.

  10. 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.

  11. Replacing surrogate measures by direct quantification of ultraviolet radiation exposure in registry-based analyses of seasonality of melanoma diagnoses.

    Science.gov (United States)

    Keller, Andrea K; Uter, Wolfgang; Pfahlberg, Annette B; Radespiel-Tröger, Martin; Mayer, Ingo; Gefeller, Olaf

    2015-12-01

    Seasonal variation in melanoma diagnoses has been observed in numerous studies that used calendar time indicators. Depending on the latitude (and altitude) of the study region, the magnitude of seasonal and year-to-year variation of ultraviolet radiation (UVR) is neglected in these studies. An alternative approach comprises the direct incorporation of UVR measurements into such analyses. The aim of this investigation is a comparative evaluation of these approaches. The population-based Bavarian cancer registry recorded 11 901 incident melanoma cases between 2003 and 2008 that were used for the analysis. UVR intensity data for the same period were available from the solar radiation station at Munich-Neuherberg. Negative binomial regression modelling yielded adjusted relative risks (RR) controlled for year of diagnosis and age in 16 subgroups defined by sex, Breslow thickness and localization. Overall, the analyses showed slightly differing yet consistent results for exposure effects in subgroups. Melanoma evolving on the extremities showed the most pronounced association with increasing level of the UV index among men [e.g. RR=1.086, 95% confidence interval (CI) 1.054-1.119, and RR=1.102, 95% CI 1.046-1.161, for thin and thick melanoma on the upper limbs, respectively] and women (e.g. RR=1.088, 95% CI 1.058-1.119, and RR=1.056, 95% CI 1.010-1.103, for thin and thick melanoma on the lower limbs, respectively). Our analysis provides a benchmark for international comparisons and synthesis of epidemiologic evidence of seasonal variability in melanoma diagnoses. Future studies should use direct UVR measures to enable pooling of risk estimates and resolve remaining inconsistencies potentially resulting from latitudinal differences in exposure between international studies.

  12. 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, ...

  13. Knee joint replacement - slideshow

    Science.gov (United States)

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

  14. 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.

  15. Product Platform Replacements

    DEFF Research Database (Denmark)

    Sköld, Martin; Karlsson, Christer

    2012-01-01

    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...... originality and value is achieved by focusing on product platform replacements believed to represent a growing management challenge....

  16. 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.

  17. Sugar-based molecular computing by material implication.

    Science.gov (United States)

    Elstner, Martin; Axthelm, Jörg; Schiller, Alexander

    2014-07-07

    A method to integrate an (in principle) unlimited number of molecular logic gates to construct complex circuits is presented. Logic circuits, such as half- or full-adders, can be reinterpreted by using the functional completeness of the implication function (IMP) and the trivial FALSE operation. The molecular gate IMP is represented by a fluorescent boronic acid sugar probe. An external wiring algorithm translates the fluorescent output from one gate into a chemical input for the next gate on microtiter plates. This process is demonstrated on a four-bit full adder.

  18. Molecular containers based on calix[4]pyrrole scaffolds

    OpenAIRE

    Galán Coca, Albano

    2016-01-01

    Esta tesis comprende la síntesis y el estudio de diferentes contenedores moleculares basados en una estructura macrocíclica de calix[4]pirrol. Los contenedores moleculares poseen cavidades polares funcionalizadas ideales para el reconocimiento de moléculas polares i.e. aniones, N-oxidos… La creación de contenedores con cavidades permanentes (cavitandos) da lugar a la formación de complejos termodinámica y cinéticamente muy estables. Las conformaciones adoptadas en disolución por los complejos...

  19. 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

    2015-12-02

    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.

  20. 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…

  1. Engineering controllable bidirectional molecular motors based on myosin.

    Science.gov (United States)

    Chen, Lu; Nakamura, Muneaki; Schindler, Tony D; Parker, David; Bryant, Zev

    2012-02-19

    Cytoskeletal motors drive the transport of organelles and molecular cargoes within cells and have potential applications in molecular detection and diagnostic devices. Engineering molecular motors with controllable properties will allow selective perturbation of mechanical processes in living cells and provide optimized device components for tasks such as molecular sorting and directed assembly. Biological motors have previously been modified by introducing activation/deactivation switches that respond to metal ions and other signals. Here, we show that myosin motors can be engineered to reversibly change their direction of motion in response to a calcium signal. Building on previous protein engineering studies and guided by a structural model for the redirected power stroke of myosin VI, we have constructed bidirectional myosins through the rigid recombination of structural modules. The performance of the motors was confirmed using gliding filament assays and single fluorophore tracking. Our strategy, in which external signals trigger changes in the geometry and mechanics of myosin lever arms, should make it possible to achieve spatiotemporal control over a range of motor properties including processivity, stride size and branchpoint turning.

  2. 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.

  3. 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).

  4. Molecular evaluations of thirty one clones of poplar based on RAPD and SSR molecular markers

    Directory of Open Access Journals (Sweden)

    Singh M.K.

    2014-01-01

    Full Text Available Poplar is an important tree species valued all over the world for its wood importance. Despite limited knowledge of the levels of genetic diversity and relatedness, their cultivation as a source of plywood is widespread. In order to facilitate reasoned scientific decisions on its management and conservation and prepare for selective breeding programme, genetic analysis of 31 genotypes was performed using RAPD and SSR molecular markers. Twenty six RAPD primers and 14 SSR primers amplified a total of 236 and 85 scoreable bands of which 86.44% and 86.02% were polymorphic. The mean coefficient of gene differentiation (Gst was 0.388 and 0.341 indicating that 61.2% and 65.9% of the genetic variation resided within the populations. Analysis of molecular variance (AMOVA indicated that majority of genetic variation (94.6% using RAPD and 89% using SSR occurred among genotypes, while the variation between the three groups (categorized as tall, medium and small plants height was 5.4% (using RAPD and 11% (using SSR. The dendrogram obtained from NJ and STRUCTURE analysis revealed splitting of genotypes into four clusters with clear distinction between short, medium and tall height genotypes, indicated that genetic differentiations measure with respect to RAPD and SSR. However, both the markers were equally useful in providing some understanding about the genetic relationship of different genotypes of poplar that are important in the conservation and exploitation of poplar genetic resources.

  5. 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.

  6. 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.

  7. [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.

  8. 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。

  9. An upp-based markerless gene replacement method for genome reduction and metabolic pathway engineering in Pseudomonas mendocina NK-01 and Pseudomonas putida KT2440.

    Science.gov (United States)

    Wang, Yuanyuan; Zhang, Chi; Gong, Ting; Zuo, Zhenqiang; Zhao, Fengjie; Fan, Xu; Yang, Chao; Song, Cunjiang

    2015-06-01

    A markerless gene replacement method was adapted by combining a suicide plasmid, pEX18Tc, with a counterselectable marker, the upp gene encoding uracil phosphoribosyltransferase (UPRTase), for the medium-chain length polyhydroxyalkanoates (PHA(MCL))-producing strain Pseudomonas mendocina NK-01. An NK-01 5-fluorouracil (5-FU) resistant background strain was first constructed by deleting the chromosomal upp gene. The suicide plasmid pEX18Tc, carrying a functional allele of the upp gene of P. mendocina NK-01, was used to construct the vectors to delete the algA (encoding mannose-1-phosphate guanylyltransferase) and phaZ (encoding PHA(MCL) depolymerase) genes, and a 30 kb chromosomal fragment in the 5-FU resistant background host. The genes were removed efficiently from the genome of P. mendocina NK-01 and left a markerless chromosomal mutant. In addition, two exogenous genes were inserted into the phaC1 (PHA(MCL) polymerase) loci of Pseudomonas putida KT-∆UPP simultaneously. Thus, we constructed a genetically stable and marker-free P. putida KT2440 mutant with integrated mpd (encoding methyl parathion hydrolase (MPH)) and pytH (encoding a pyrethroid-hydrolyzing carboxylesterase (PytH)) gene on the chromosome. The upp-based counterselection system could be further adapted for P. mendocina NK-01 and P. putida KT2440 and used for genome reduction and metabolic pathway engineering.

  10. Extending the molecular clutch beyond actin-based cell motility

    Science.gov (United States)

    Havrylenko, Svitlana; Mezanges, Xavier; Batchelder, Ellen; Plastino, Julie

    2014-10-01

    Many cell movements occur via polymerization of the actin cytoskeleton beneath the plasma membrane at the front of the cell, forming a protrusion called a lamellipodium, while myosin contraction squeezes forward the back of the cell. In what is known as the ‘molecular clutch’ description of cell motility, forward movement results from the engagement of the acto-myosin motor with cell-matrix adhesions, thus transmitting force to the substrate and producing movement. However during cell translocation, clutch engagement is not perfect, and as a result, the cytoskeleton slips with respect to the substrate, undergoing backward (retrograde) flow in the direction of the cell body. Retrograde flow is therefore inversely proportional to cell speed and depends on adhesion and acto-myosin dynamics. Here we asked whether the molecular clutch was a general mechanism by measuring motility and retrograde flow for the Caenorhabditis elegans sperm cell in different adhesive conditions. These cells move by adhering to the substrate and emitting a dynamic lamellipodium, but the sperm cell does not contain an acto-myosin cytoskeleton. Instead the lamellipodium is formed by the assembly of major sperm protein, which has no biochemical or structural similarity to actin. We find that these cells display the same molecular clutch characteristics as acto-myosin containing cells. We further show that retrograde flow is produced both by cytoskeletal assembly and contractility in these cells. Overall this study shows that the molecular clutch hypothesis of how polymerization is transduced into motility via adhesions is a general description of cell movement regardless of the composition of the cytoskeleton.

  11. Molecular Orbital Based Design Guidelines for Hypergolic Energetic Ionic Liquids

    Science.gov (United States)

    2015-01-01

    should be synthesized to further validate our probabilistic approach for identifying EIL hypergols. DMP is one anion that has a lower “energy gap”, but...orbitals (HOMO) of the anions for a series of ionic liquids and the lowest occupied molecular orbital (LUMO) of HNO3, and variation in the computed...relative heats of formation, DHf, of these anions to develop correlations to predict hypergol activity between an ionic liquid fuel and nitric acid as

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

    OpenAIRE

    Dickert, Franz L.; Lieberzeit, Peter A.; Adnan Mujahid

    2010-01-01

    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 pu...

  13. Molecular dynamics simulations of carbon nanotube-based gears

    Science.gov (United States)

    Han, Jie; Globus, Al; Jaffe, Richard; Deardorff, Glenn

    1997-09-01

    We use a molecular dynamics simulation to investigate the properties and design space of molecular gears fashioned from carbon nanotubes with teeth added via a benzyne reaction known to occur with 0957-4484/8/3/001/img1. Brenner's reactive hydrocarbon potential is used to model interatomic forces within each molecular gear. A Lennard - Jones 6 - 12 potential or the Buckingham 0957-4484/8/3/001/img2 potential plus electrostatic interaction terms are used for intermolecular interactions between gears. A number of gear and gear/shaft configurations are simulated on parallel computers. One gear is powered by forcing the atoms near the end of the nanotube to rotate, and a second gear is allowed to rotate by keeping the atoms near the end of its nanotube constrained to a cylinder. The meshing aromatic gear teeth transfer angular momentum from the powered gear to the driven gear. Results suggest that these gears can operate at up to 50 - 100 GHz in a vacuum at room temperature. The failure mode involves tooth slip, not bond breaking, so failed gears can be returned to operation by lowering the temperature and/or rotation rate.

  14. 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.

  15. Molecular Dynamics Simulation of Carbon Nanotube Based Gears

    Science.gov (United States)

    Han, Jie; Globus, Al; Jaffe, Richard; Deardorff, Glenn; Chancellor, Marisa K. (Technical Monitor)

    1996-01-01

    We used molecular dynamics to investigate the properties and design space of molecular gears fashioned from carbon nanotubes with teeth added via a benzyne reaction known to occur with C60. A modified, parallelized version of Brenner's potential was used to model interatomic forces within each molecule. A Leonard-Jones 6-12 potential was used for forces between molecules. One gear was powered by forcing the atoms near the end of the buckytube to rotate, and a second gear was allowed.to rotate by keeping the atoms near the end of its buckytube on a cylinder. The meshing aromatic gear teeth transfer angular momentum from the powered gear to the driven gear. A number of gear and gear/shaft configurations were simulated. Cases in vacuum and with an inert atmosphere were examined. In an extension to molecular dynamics technology, some simulations used a thermostat on the atmosphere while the hydrocarbon gear's temperature was allowed to fluctuate. This models cooling the gears with an atmosphere. Results suggest that these gears can operate at up to 50-100 gigahertz in a vacuum or inert atmosphere at room temperature. The failure mode involves tooth slip, not bond breaking, so failed gears can be returned to operation by lowering temperature and/or rotation rate. Videos and atomic trajectory files in xyz format are presented.

  16. 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.

  17. Molecular junctions based on SAMs of cruciform oligo(phenylene ethynylene)s

    DEFF Research Database (Denmark)

    Wei, Zhongming; Li, Tao; Jennum, Karsten Stein;

    2012-01-01

    . Molecular junctions based on these SAMs were investigated using conducting-probe atomic force microscopy (CP-AFM). The TTF substituent changes the molecular orbital energy levels and decreases the HOMO-LUMO energy gap, resulting in a nine-fold increase in conductance for both TTF cruciform OPEs compared...

  18. Molecular modeling of protonic acid doping of emeraldine base polyaniline for chemical sensors

    NARCIS (Netherlands)

    Chen, X.; Yuan, C.A.; Wong, C.K.Y.; Ye, H.; Leung, S.Y.Y.; Zhang, G.

    2012-01-01

    We proposed a molecular modeling methodology to study the protonic acid doping of emeraldine base polyaniline which can used in gas detection. The commercial forcefield COMPASS was used for the polymer and protonic acid molecules. The molecular model, which is capable of representing the polyaniline

  19. 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.

  20. 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...

  1. Graph of atomic orbitals and the molecular structure-descriptors based on it

    Directory of Open Access Journals (Sweden)

    ANDREY A. TOROPOV

    2005-04-01

    Full Text Available The graph of atomic orbitals (GAO is a novel type of molecular graph, recently proposed by one of the authors. Various molecular structure-descriptors computed for GAO are compared with their analogs computed for ordinary molecular graphs. The quality of these structure-descriptors was tested for correlation with the normal boiling points of alkanes and cycloalkanes. In all the studied cases, the results based on GAO are similar to, and usually slightly better than, those obtained by means of ordinary molecular graps.

  2. 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...... provincialism). Molecular functional richness and diversity show a distinct latitudinal gradient peaking at 20° N and correlate with primary production. The latter can also be predicted from the molecular functional composition of an environmental sample. Together, our results show that the functional community...... composition derived from metagenomes is an important quantitative readout for molecular trait-based biogeography and ecology....

  3. Replacing America's Job Bank

    Science.gov (United States)

    Vollman, Jim

    2009-01-01

    The Job Central National Labor Exchange (www.jobcentral.com) has become the effective replacement for America's Job Bank with state workforce agencies and, increasingly, with community colleges throughout the country. The American Association of Community Colleges (AACC) has formed a partnership with Job Central to promote its use throughout the…

  4. Robotic mitral valve replacement.

    Science.gov (United States)

    Senay, Sahin; Gullu, Ahmet Umit; Kocyigit, Muharrem; Degirmencioglu, Aleks; Karabulut, Hasan; Alhan, Cem

    2014-01-01

    Robotic surgical techniques allow surgeons to perform mitral valve surgery. This procedure has gained acceptance, particularly for mitral valve repair in degenerative mitral disease. However, mitral repair may not always be possible, especially in severely calcified mitral valve of rheumatic origin. This study demonstrates the basic concepts and technique of robotic mitral valve replacement for valve pathologies that are not suitable for repair.

  5. 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.

  6. Molecular Design of Ionization-Induced Proton Switching Element Based on Fluorinated DNA Base Pair.

    Science.gov (United States)

    Tachikawa, Hiroto; Kawabata, Hiroshi

    2016-03-10

    To design theoretically the high-performance proton switching element based on DNA base pair, the effects of fluorine substitution on the rate of proton transfer (PT) in the DNA model base pair have been investigated by means of direct ab initio molecular dynamics (AIMD) method. The 2-aminopyridine dimer, (AP)2, was used as the model of the DNA base pair. One of the hydrogen atoms of the AP molecule in the dimer was substituted by a fluorine (F) atom, and the structures of the dimer, expressed by F-(AP)2, were fully optimized at the MP2/6-311++G(d,p) level. The direct AIMD calculations showed that the proton is transferred within the base pair after the vertical ionization. The rates of PT in F-(AP)2(+) were calculated and compared with that of (AP)2(+) without an F atom. It was found that PT rate is accelerated by the F-substitution. Also, the direction of PT between F-AP and AP molecules can be clearly controlled by the position of F-substitution (AP)2 in the dimer.

  7. Molecular nanostamp based on one-dimensional porphyrin polymers.

    Science.gov (United States)

    Kanaizuka, Katsuhiko; Izumi, Atsushi; Ishizaki, Manabu; Kon, Hiroki; Togashi, Takanari; Miyake, Ryosuke; Ishida, Takao; Tamura, Ryo; Haga, Masa-aki; Moritani, Youji; Sakamoto, Masatomi; Kurihara, Masato

    2013-08-14

    Surface design with unique functional molecules by a convenient one-pot treatment is an attractive project for the creation of smart molecular devices. We have employed a silane coupling reaction of porphyrin derivatives that form one-dimensional polymer wires on substrates. Our simple one-pot treatment of a substrate with porphyrin has successfully achieved the construction of nanoscale bamboo shoot structures. The nanoscale bamboo shoots on the substrates were characterized by atomic force microscopy (AFM), UV-vis spectra, and X-ray diffraction (XRD) measurements. The uneven and rigid nanoscale structure has been used as a stamp for constructing bamboo shoot structures of fullerene.

  8. Bases moleculares de la inmunologia del cáncer

    OpenAIRE

    Raúl Barrera; Oscar Peralta; Vicente Madrid

    1995-01-01

    El sistema inmune es una red intrincada en la que participan diferentes tipos de células y de moléculas. La acción coordinada de todos sus elementos permite que se desarrolle una respuesta eficaz contra la célula tumoral. Sin embargo, los tumores presentan diversos mecanismos de evasión que permiten el desarrollo del mismo. En esta revisión se presentan eventos celulares y moleculares que participan en la regulación de la respuesta inmune contra tumores. Se discute la interacción de distintas...

  9. PET-based molecular nuclear neuro-imaging

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jong Ho [Gil Medical Center, Gachon (Korea, Republic of)

    2004-04-01

    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.

  10. 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.

  11. 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.

  12. Structural assembly of molecular complexes based on residual dipolar couplings.

    Science.gov (United States)

    Berlin, Konstantin; O'Leary, Dianne P; Fushman, David

    2010-07-07

    We present and evaluate a rigid-body molecular docking method, called PATIDOCK, that relies solely on the three-dimensional structure of the individual components and the experimentally derived residual dipolar couplings (RDCs) for the complex. We show that, given an accurate ab initio predictor of the alignment tensor from a protein structure, it is possible to accurately assemble a protein-protein complex by utilizing the RDCs' sensitivity to molecular shape to guide the docking. The proposed docking method is robust against experimental errors in the RDCs and computationally efficient. We analyze the accuracy and efficiency of this method using experimental or synthetic RDC data for several proteins, as well as synthetic data for a large variety of protein-protein complexes. We also test our method on two protein systems for which the structure of the complex and steric-alignment data are available (Lys48-linked diubiquitin and a complex of ubiquitin and a ubiquitin-associated domain) and analyze the effect of flexible unstructured tails on the outcome of docking. The results demonstrate that it is fundamentally possible to assemble a protein-protein complex solely on the basis of experimental RDC data and the prediction of the alignment tensor from 3D structures. Thus, despite the purely angular nature of RDCs, they can be converted into intermolecular distance/translational constraints. Additionally, we show a method for combining RDCs with other experimental data, such as ambiguous constraints from interface mapping, to further improve structure characterization of protein complexes.

  13. 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.

  14. Environmental Assessment for Replacement of Taxiway Sierra, Taxiway Whiskey, Pad 12, and Pad 13 at Joint Base Andrews-Naval Air Facility Washington, Prince George’s County, Maryland

    Science.gov (United States)

    2013-04-01

    especially waterfowl, are common at the Base because of the ponds and wetlands and the proximity of JBA to the Chesapeake Bay. Reptiles found at JBA...Control. Acoustical Society of America , Sewickley, Pennsylvania. HDR (HDR Engineering, Inc.). 2012a. 35% Design Analysis. Design for Replacement of

  15. Prediction of Long-term Post-operative Testosterone Replacement Requirement Based on the Pre-operative Tumor Volume and Testosterone Level in Pituitary Macroadenoma.

    Science.gov (United States)

    Lee, Cheng-Chi; Chen, Chung-Ming; Lee, Shih-Tseng; Wei, Kuo-Chen; Pai, Ping-Ching; Toh, Cheng-Hong; Chuang, Chi-Cheng

    2015-11-05

    Non-functioning pituitary macroadenomas (NFPAs) are the most prevalent pituitary macroadenomas. One common symptom of NFPA is hypogonadism, which may require long-term hormone replacement. This study was designed to clarify the association between the pre-operative tumor volume, pre-operative testosterone level, intraoperative resection status and the need of long-term post-operative testosterone replacement. Between 2004 and 2012, 45 male patients with NFPAs were enrolled in this prospective study. All patients underwent transsphenoidal surgery. Hypogonadism was defined as total serum testosterone levels of testosterone to patients with defined hypogonadism or clinical symptoms of hypogonadism. Hormone replacement for longer than 1 year was considered as long-term therapy. The need for long-term post-operative testosterone replacement was significantly associated with larger pre-operative tumor volume (p = 0.0067), and lower pre-operative testosterone level (p = 0.0101). There was no significant difference between the gross total tumor resection and subtotal resection groups (p = 0.1059). The pre-operative tumor volume and testosterone level impact post-operative hypogonadism. By measuring the tumor volume and the testosterone level and by performing adequate tumor resection, surgeons will be able to predict post-operative hypogonadism and the need for long-term hormone replacement.

  16. Molecular basis of Acute Myelogenous Leukemia As bases moleculares da leucemia mielóide aguda

    Directory of Open Access Journals (Sweden)

    Eduardo M. Rego

    2002-01-01

    Full Text Available Acute Myelogenous Leukemia (AML is frequently associated with recurring chromosomal translocations, which lead to the fusion of two genes encoding transcription factors. As the moieties of these fusion proteins retain part of the functional domains of the wild-type proteins, they may interfere directly or indirectly with the transcriptional regulation of the leukemic cell, conferring survival advantage. The majority of the transcription factors commonly involved in recurring chromosomal translocations may be grouped in one of the following families: core binding factor (CBF, retinoic acid receptor alpha (RARalpha, homeobox (HOX family, and mixed lineage leukemia (MLL. In vivo analysis of the molecular basis of leukemogenesis through the generation of transgenic mouse models revealed that a common theme is the recruitment of transcriptional co-activators and co-repressors by these fusion proteins. However, the expression of the fusion protein is not sufficient to induce full blown leukemia, as evidenced in part by the long latencies required for disease development in the transgenic models of leukemia, and therefore, second mutagenic events may contribute to AML pathogenesis.A leucemia mielóide aguda (LMA está freqüentemente associada a translocações cromossômicas recorrentes. Em muitos casos, os genes presentes nos pontos de quebra cromossômica são conhecidos e, quase todos codificam para fatores de transcrição. O gene híbrido, resultante da justaposição de exons de genes distintos, codifica para proteínas de fusão. Como estas retêm a maior parte dos domínios funcionais das proteínas selvagens, elas interferem direta ou indiretamente com regulação da transcrição gênica, conferindo vantagem à sobrevivência das células leucêmicas. A maioria dos fatores de transcrição afetados pelas translocações cromossômicas associadas a LMA pode ser agrupada numa das seguintes famílias: dos core binding factors (CBF, do receptor

  17. Molecular modeling-based antioxidant arylidene barbiturates as urease inhibitors.

    Science.gov (United States)

    Khan, Khalid Mohammed; Ali, Muhammad; Wadood, Abdul; Zaheer-ul-Haq; Khan, Momin; Lodhi, Muhammad Arif; Perveen, Shahnaz; Choudhary, Muhammad Iqbal; Voelter, Wolfgang

    2011-09-01

    Previously we have reported arylidene barbiturates 1-18 as a novel class of antioxidants; however, their urease inhibitory potential has not yet been explored. In this communication, molecular docking studies were used to predict the potential ligands from compounds 1-18 which culminated in the identification of certain new urease inhibitors. Ligands were screened in vitro for their urease inhibitory potential. Compound 1, as deduced from modeling studies, was found to be the most active urease inhibitor (13.0 ± 1.2 μM), when compared with the standard thiourea (IC₅₀=21.1 ± 0.3 μM). All of the compounds were found to be nontoxic to Artemia salina in brine shrimp lethality bioassay.

  18. ChemPreview: an augmented reality-based molecular interface.

    Science.gov (United States)

    Zheng, Min; Waller, Mark P

    2017-05-01

    Human computer interfaces make computational science more comprehensible and impactful. Complex 3D structures such as proteins or DNA are magnified by digital representations and displayed on two-dimensional monitors. Augmented reality has recently opened another door to access the virtual three-dimensional world. Herein, we present an augmented reality application called ChemPreview with the potential to manipulate bio-molecular structures at an atomistic level. ChemPreview is available at https://github.com/wallerlab/chem-preview/releases, and is built on top of the Meta 1 platform https://www.metavision.com/. ChemPreview can be used to interact with a protein in an intuitive way using natural hand gestures, thereby making it appealing to computational chemists or structural biologists. The ability to manipulate atoms in real world could eventually provide new and more efficient ways of extracting structural knowledge, or designing new molecules in silico.

  19. 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.

  20. 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.

  1. Uncovering Molecular Bases Underlying Bone Morphogenetic Protein Receptor Inhibitor Selectivity.

    Directory of Open Access Journals (Sweden)

    Abdelaziz Alsamarah

    Full Text Available Abnormal alteration of bone morphogenetic protein (BMP signaling is implicated in many types of diseases including cancer and heterotopic ossifications. Hence, small molecules targeting BMP type I receptors (BMPRI to interrupt BMP signaling are believed to be an effective approach to treat these diseases. However, lack of understanding of the molecular determinants responsible for the binding selectivity of current BMP inhibitors has been a big hindrance to the development of BMP inhibitors for clinical use. To address this issue, we carried out in silico experiments to test whether computational methods can reproduce and explain the high selectivity of a small molecule BMP inhibitor DMH1 on BMPRI kinase ALK2 vs. the closely related TGF-β type I receptor kinase ALK5 and vascular endothelial growth factor receptor type 2 (VEGFR2 tyrosine kinase. We found that, while the rigid docking method used here gave nearly identical binding affinity scores among the three kinases; free energy perturbation coupled with Hamiltonian replica-exchange molecular dynamics (FEP/H-REMD simulations reproduced the absolute binding free energies in excellent agreement with experimental data. Furthermore, the binding poses identified by FEP/H-REMD led to a quantitative analysis of physical/chemical determinants governing DMH1 selectivity. The current work illustrates that small changes in the binding site residue type (e.g. pre-hinge region in ALK2 vs. ALK5 or side chain orientation (e.g. Tyr219 in caALK2 vs. wtALK2, as well as a subtle structural modification on the ligand (e.g. DMH1 vs. LDN193189 will cause distinct binding profiles and selectivity among BMP inhibitors. Therefore, the current computational approach represents a new way of investigating BMP inhibitors. Our results provide critical information for designing exclusively selective BMP inhibitors for the development of effective pharmacotherapy for diseases caused by aberrant BMP signaling.

  2. Fragment based G-QSAR and molecular dynamics based mechanistic simulations into hydroxamic-based HDAC inhibitors against spinocerebellar ataxia.

    Science.gov (United States)

    Sinha, Siddharth; Tyagi, Chetna; Goyal, Sukriti; Jamal, Salma; Somvanshi, Pallavi; Grover, Abhinav

    2016-10-01

    Expansion of polyglutamine (CAG) triplets within the coding gene ataxin 2 results in transcriptional repression, forming the molecular basis of the neurodegenerative disorder named spinocerebellar ataxia type-2 (SCA2). HDAC inhibitors (HDACi) have been elements of great interest in polyglutamine disorders such as Huntington's and Ataxia's. In this study, we have selected hydroxamic acid derivatives as HDACi and performed fragment-based G-QSAR, molecular docking studies and molecular dynamics simulations for elucidating the dynamic mode of action of HDACi with His-Asp catalytic dyad of HDAC4. The model was statistically validated to establish its predictive robustness. The model was statistically significant with r(2) value of .6297, cross-validated co-relation coefficient q(2) value of .5905 and pred_r(2) (predicted square co-relation coefficient) value of .85. An F-test value of 56.11 confirms absolute robustness of the model. Two combinatorial libraries comprising of 3180 compounds were created with hydroxamate moiety as the template and their pIC50 activities were predicted based on the G-QSAR model. The combinatorial library created was screened on the basis of predicted activity (pIC50), with two resultant top scoring compounds, HIC and DHC. The interaction of the compounds with His-Asp dyad in terms of H-bond interactions with His802, Asp840, Pro942, and Gly975 residues of HDAC4 was evaluated by docking and 20 ns long molecular dynamics simulations. This study provides valuable leads for structural substitutions required for hydroxamate moiety to exhibit enhanced inhibitory activity against HDAC4. The reported compounds demonstrated good binding and thus can be considered as potent therapeutic leads against ataxia.

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

    Science.gov (United States)

    Foti, Giuseppe; Vázquez, Héctor

    2016-03-01

    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.

  4. Ulnar head replacement.

    Science.gov (United States)

    Herbert, Timothy J; van Schoonhoven, Joerg

    2007-03-01

    Recent years have seen an increasing awareness of the anatomical and biomechanical significance of the distal radioulnar joint (DRUJ). With this has come a more critical approach to surgical management of DRUJ disorders and a realization that all forms of "excision arthroplasty" can only restore forearm rotation at the expense of forearm stability. This, in turn, has led to renewed interest in prosthetic replacement of the ulnar head, a procedure that had previously fallen into disrepute because of material failures with early implants, in particular, the Swanson silicone ulnar head replacement. In response to these early failures, a new prosthesis was developed in the early 1990s, using materials designed to withstand the loads across the DRUJ associated with normal functional use of the upper limb. Released onto the market in 1995 (Herbert ulnar head prosthesis), clinical experience during the last 10 years has shown that this prosthesis is able to restore forearm function after ulnar head excision and that the materials (ceramic head and noncemented titanium stem), even with normal use of the limb, are showing no signs of failure in the medium to long term. As experience with the use of an ulnar head prosthesis grows, so does its acceptance as a viable and attractive alternative to more traditional operations, such as the Darrach and Sauve-Kapandji procedures. This article discusses the current indications and contraindications for ulnar head replacement and details the surgical procedure, rehabilitation, and likely outcomes.

  5. Gene replacement in Penicillium roqueforti.

    Science.gov (United States)

    Goarin, Anne; Silar, Philippe; Malagnac, Fabienne

    2015-05-01

    Most cheese-making filamentous fungi lack suitable molecular tools to improve their biotechnology potential. Penicillium roqueforti, a species of high industrial importance, would benefit from functional data yielded by molecular genetic approaches. This work provides the first example of gene replacement by homologous recombination in P. roqueforti, demonstrating that knockout experiments can be performed in this fungus. To do so, we improved the existing transformation method to integrate transgenes into P. roqueforti genome. In the meantime, we cloned the PrNiaD gene, which encodes a NADPH-dependent nitrate reductase that reduces nitrate to nitrite. Then, we performed a deletion of the PrNiaD gene from P. roqueforti strain AGO. The ΔPrNiaD mutant strain is more resistant to chlorate-containing medium than the wild-type strain, but did not grow on nitrate-containing medium. Because genomic data are now available, we believe that generating selective deletions of candidate genes will be a key step to open the way for a comprehensive exploration of gene function in P. roqueforti.

  6. Density functional theory based study of molecular interactions, recognition, engineering, and quantum transport in π molecular systems.

    Science.gov (United States)

    Cho, Yeonchoo; Cho, Woo Jong; Youn, Il Seung; Lee, Geunsik; Singh, N Jiten; Kim, Kwang S

    2014-11-18

    CONSPECTUS: In chemical and biological systems, various interactions that govern the chemical and physical properties of molecules, assembling phenomena, and electronic transport properties compete and control the microscopic structure of materials. The well-controlled manipulation of each component can allow researchers to design receptors or sensors, new molecular architectures, structures with novel morphology, and functional molecules or devices. In this Account, we describe the structures and electronic and spintronic properties of π-molecular systems that are important for controlling the architecture of a variety of carbon-based systems. Although DFT is an important tool for describing molecular interactions, the inability of DFT to accurately represent dispersion interactions has made it difficult to properly describe π-interactions. However, the recently developed dispersion corrections for DFT have allowed us to include these dispersion interactions cost-effectively. We have investigated noncovalent interactions of various π-systems including aromatic-π, aliphatic-π, and non-π systems based on dispersion-corrected DFT (DFT-D). In addition, we have addressed the validity of DFT-D compared with the complete basis set (CBS) limit values of coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] and Møller-Plesset second order perturbation theory (MP2). The DFT-D methods are still unable to predict the correct ordering in binding energies within the benzene dimer and the cyclohexane dimer. Nevertheless, the overall DFT-D predicted binding energies are in reasonable agreement with the CCSD(T) results. In most cases, results using the B97-D3 method closely reproduce the CCSD(T) results with the optimized energy-fitting parameters. On the other hand, vdW-DF2 and PBE0-TS methods estimate the dispersion energies from the calculated electron density. In these approximations, the interaction energies around the equilibrium

  7. 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.

  8. 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

  9. 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.

  10. DESCIFRANDO LAS BASES MOLECULARES DE LA RESISTENCIA CUANTITATIVA

    Directory of Open Access Journals (Sweden)

    CAMILO LÓPEZ

    2011-01-01

    Full Text Available Uno de los factores que más afectan los cultivos son las enfermedades ocasionadas por patógenos. La resistencia vegetal ha sido clásicamente dividida en dos tipos: i completa, vertical o cualitativa que es gobernada por un solo gen e 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 mecanismos moleculares subyacentes no han sido estudiados en detalle. En esta revisión se propone un modelo basado en colocalización de genes similares a los genes clásicos 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, lo que culminó con la clonación de varios genes asociados a 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.

  11. QSAR models based on quantum topological molecular similarity.

    Science.gov (United States)

    Popelier, P L A; Smith, P J

    2006-07-01

    A new method called quantum topological molecular similarity (QTMS) was fairly recently proposed [J. Chem. Inf. Comp. Sc., 41, 2001, 764] to construct a variety of medicinal, ecological and physical organic QSAR/QSPRs. QTMS method uses quantum chemical topology (QCT) to define electronic descriptors drawn from modern ab initio wave functions of geometry-optimised molecules. It was shown that the current abundance of computing power can be utilised to inject realistic descriptors into QSAR/QSPRs. In this article we study seven datasets of medicinal interest : the dissociation constants (pK(a)) for a set of substituted imidazolines , the pK(a) of imidazoles , the ability of a set of indole derivatives to displace [(3)H] flunitrazepam from binding to bovine cortical membranes , the influenza inhibition constants for a set of benzimidazoles , the interaction constants for a set of amides and the enzyme liver alcohol dehydrogenase , the natriuretic activity of sulphonamide carbonic anhydrase inhibitors and the toxicity of a series of benzyl alcohols. A partial least square analysis in conjunction with a genetic algorithm delivered excellent models. They are also able to highlight the active site, of the ligand or the molecule whose structure determines the activity. The advantages and limitations of QTMS are discussed.

  12. Preparation of a PTE simulacrum based on surface molecular imprinting

    Institute of Scientific and Technical Information of China (English)

    Yong Guo; Ying Yang; Tian Ying Guo

    2011-01-01

    Firstly, we synthesized N-methacryloyl-histidine monomer and N-methacryIoyl-histidine-Cu2+ complex (MAH-Cu2+). Then the molecular imprinting polymers (MIP) has been prepared by surface grafting on uniform polystyrene (PS) core using reversible addition-fragmentation transfer polymerization (RAFT) with MAH-Cu2+ as the functional monomer, methyl paraoxon as the template to simulate phosphotriesterase (PTE). Finally, we have investigated the catalytic hydrolytic activities of MIP and non-imprinting polymers (NIP) to the template methyl paraoxon and the template analogue ethyl paraoxon respectively by UV spectrophotometry. The results showed that the catalytic hydrolytic activity of MIP to the template methyl paraoxon was highest and the value of k is 8.67 × 105 mmol L-1 min-1 3.89-fold higher than MIP to the template analogue ethyl paraoxon, 2.79-fold higher than NIP to the template methyl paraoxon. The KM, rm of MIP are also determined, and Km = 3.95 × 10-4 mol/L, rm = 2.12 μmol/ min. The MIP can be reused with only lose 7% of catalytic activity for four cycles.

  13. 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

  14. 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....

  15. 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.

  16. Conductance of three-terminal molecular bridge based on tight-binding theory

    Institute of Scientific and Technical Information of China (English)

    Wang Li-Guang; Li Yong; Yu Ding-Wen; Katsunori Tagami; Masaru Tsukada

    2005-01-01

    The quantum transmission characteristic of three-benzene ring nano-molecular bridge is investigated theoretically by using Green's function approach based on tight-binding theory with only aπ orbital per carbon atom at the site.The transmission probabilities that electrons transport through the molecular bridge from one terminal to the other two terminals are obtained. The electronic current distributions inside the molecular bridge are calculated and shown in graphical analogy by the current density method based on Fisher-Lee formula at the energy points E=±0.42,±1.06 and ±1.5, respectively, where the transmission spectra appear peaks. We find that the transmission spectra are related to the incident electronic energy and the molecular levels strongly, and the current distributions agree well with Kirchhoff quantum current momentum conservation law.

  17. Bases biomoleculares do fotoenvelhecimento Molecular basis of photoaging

    Directory of Open Access Journals (Sweden)

    Suelen Montagner

    2009-07-01

    Full Text Available Com o aumento da expectativa de vida, o estudo do processo de envelhecimento orgânico tem sido estimulado. O envelhecimento da pele, órgão que espelha os sinais do tempo, é processo de deterioração progressiva, tempo-dependente, e pode ser intensificado pela exposição solar, então designado fotoenvelhecimento. O dano das radiações sobre diversas estruturas celulares e cutâneas leva a alterações morfológicas nesses componentes, fruto de modificações biomoleculares. Muitas pesquisas são desenvolvidas com o intuito de combater ou minimizar os efeitos do fotoenvelhecimento, porém a principal estratégia nesse sentido continua sendo a prevenção, só conseguida pelo progressivo desvendar dos mecanismos fisiopatogênicos envolvidos nesse processo.As a result of the increase in life expectancy, the study of the organic process of aging has been stimulated. Skin ageing, which reflects the signs of time, is a time-dependent process of progressive deterioration that can be intensified by sun exposure, which is known as photoaging. The damage of radiation on various cell structures and on the skin results in molecular and morphological changes to these components. Many research studies are performed to try to minimize the effects of photoaging; however, the main strategy to manage it is still prevention, which will only be achieved once we learn about the mechanisms involved in the process.

  18. Thermodynamics and kinetics of ion speciation in supercritical aqueous solutions: A molecular based study

    Energy Technology Data Exchange (ETDEWEB)

    Chialvo, A.A.; Cummings, P.T. [Tennessee Univ., Knoxville, TN (United States). Dept. of Chemical Engineering]|[Oak Ridge National Lab., TN (United States); Simonson, J.M.; Mesmer, R.E. [Oak Ridge National Lab., TN (United States)

    1997-05-01

    Molecular simulation of infinitely dilute NaCl aqueous solutions are performed to study the Na{sup +}/Cl{sup -} ion pairing in a polarizable and a nonpolarizable solvent at supercritical conditions. The Simple Point Charge, Pettitt-Rossky, and Fumi-Tosi models for the water-water, ion-water, and ion-ion interactions are used in determining the degree of dissociation, its temperature and density dependence, and the kinetics of the interconversion between ion-pair configurations in a nonpolarizable medium. To assess the effect of the solvent polarizability on the stability of the ion-pair configurations, we replace the Simple Point Charge by the Polarizable Point Charge water model and determine the anion-cation potential of mean force at T{sub r}=1.20 and {rho}{sub r}=1.5.

  19. On the Physical Design of Molecular Communication Receiver Based on Nanoscale Biosensors

    OpenAIRE

    2015-01-01

    1 On the Physical Design of Molecular Communication Receiver Based on Nanoscale Biosensors Murat Kuscu, Student Member, IEEE and Ozgur B. Akan, Fellow, IEEE Abstract—Molecular communications (MC), where molecules are used to encode, transmit, and receive information, is a promising means of enabling the coordination of nanoscale devices. The paradigm has been extensively studied from var-ious aspects, including channel modeling and noise analysis. Comparatively l...

  20. 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.

  1. Molecular pathways: the immunogenic effects of platinum-based chemotherapeutics

    NARCIS (Netherlands)

    Hato, S.V.; Khong, A.; Vries, I.J.M. de; Lesterhuis, W.J.

    2014-01-01

    The platinum-based drugs cisplatin, carboplatin, and oxaliplatin belong to the most widely used chemotherapeutics in oncology, showing clinical efficacy against many solid tumors. Their main mechanism of action is believed to be the induction of cancer cell apoptosis as a response to their covalent

  2. 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.

  3. A portable lab-on-a-chip instrument based on MCE with dual top-bottom capacitive coupled contactless conductivity detector in replaceable cell cartridge.

    Science.gov (United States)

    Ansari, Kambiz; Ying, Jasmine Yuen Shu; Hauser, Peter C; de Rooij, Nico F; Rodriguez, Isabel

    2013-05-01

    A new design for a compact portable lab-on-a-chip instrument based on MCE and dual capacitively coupled contactless conductivity detection (dC(4) D) is described. The instrument is battery powered with total dimension of 14 × 25 × 8 cm(3) (w × l × h), and weighs 1.2 kg. The device consists of a front electrophoresis compartment which has the chip holder and the chip, the associated high-voltage electrodes for electrophoresis injection and separation and the detector. The detection cell is integrated into the device housing with an exchangeable plug-and-play cartridge format. The design of the dC(4) D cell has been optimized for maximum performance. The cartridge includes the top-bottom excitation and pick up electrodes incorporated into the cell and connected to push-pull self-latching pins that are insulated with plastic. The metal frame of the cartridge is grounded completely to eliminate electronic interferences. The cartridge is designed to clamp a thin fluidic chip at the detection point. The cartridges are replaceable whereby different cartridges have different detection electrode configurations to employ according to the sensitivity or resolution needed in the specific analytical application. The second compartment consists of all the electronics, data acquisition card, high-voltage modules of up to ±5 kV both polarity, and batteries for 10 h of operation. The improved detector performance is illustrated by the electrophoresis analysis of six cations (NH4 (+) , K(+) , Ca(2+) , Na(+) , Mg(2+) , Li(+) ) with a detection limit of approximately 5 μM and the analysis of the anions (Br(-) , Cl(-) , NO2 (-) , NO3 (-) , SO4 (2-) , F(-) ) with a detection limit of about 3 μM. Analytical capabilities of the instrument for food and medical applications were evaluated by simultaneous detection of organic and inorganic acids in fruit juice and inorganic cations and anions in rabbit blood samples and human urine samples are also demonstrated.

  4. 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)

  5. 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

    The detection of specific DNA sequences has facilitated the diagnosis and targeted treatment of several human diseases. Although great advances have been made in the last few years, the detection of certain pathogenic bacteria is still based on bacterial culture and colony counts or on the polyme......The detection of specific DNA sequences has facilitated the diagnosis and targeted treatment of several human diseases. Although great advances have been made in the last few years, the detection of certain pathogenic bacteria is still based on bacterial culture and colony counts...... transmission modulation caused by the AC magnetic field-stimulated reversible formation and disruption of elongated MNB supra-structures during a cycle of the uniaxial applied magnetic field. As a specific clinically relevant diagnostic case, we detect DNA coils formed via padlock probe recognition...

  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. 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.

  8. Molecular engineering of manipulated alginate-based polyurethanes.

    Science.gov (United States)

    Daemi, Hamed; Barikani, Mehdi

    2014-11-04

    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.

  9. 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.

  10. 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...

  11. 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...

  12. 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...

  13. 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...

  14. 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.

  15. 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.

  16. Faster Replacement Paths

    CERN Document Server

    Williams, Virginia Vassilevska

    2010-01-01

    The replacement paths problem for directed graphs is to find for given nodes s and t and every edge e on the shortest path between them, the shortest path between s and t which avoids e. For unweighted directed graphs on n vertices, the best known algorithm runtime was \\tilde{O}(n^{2.5}) by Roditty and Zwick. For graphs with integer weights in {-M,...,M}, Weimann and Yuster recently showed that one can use fast matrix multiplication and solve the problem in O(Mn^{2.584}) time, a runtime which would be O(Mn^{2.33}) if the exponent \\omega of matrix multiplication is 2. We improve both of these algorithms. Our new algorithm also relies on fast matrix multiplication and runs in O(M n^{\\omega} polylog(n)) time if \\omega>2 and O(n^{2+\\eps}) for any \\eps>0 if \\omega=2. Our result shows that, at least for small integer weights, the replacement paths problem in directed graphs may be easier than the related all pairs shortest paths problem in directed graphs, as the current best runtime for the latter is \\Omega(n^{2.5...

  17. 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.

  18. RNA interference-based therapeutics: molecular platforms for infectious diseases.

    Science.gov (United States)

    Dyawanapelly, Sathish; Ghodke, Sharwari Bhagwat; Vishwanathan, Ramya; Dandekar, Prajakta; Jain, Ratnesh

    2014-09-01

    The potential uses and therapeutic benefits of RNA interference (RNAi) are enormous. Recent insights into RNAi technologies have highlighted their role in analyzing the functions and regulation of gene expression in eukaryotes and further utilizing this information for identification and amelioration of many diseases. These studies have also established the role of RNAi mediated post-transcriptional gene silencing (PTGS) mechanism in mammals by several endogenous, gene regulation systems including small interfering RNAs (siRNA), micro RNA (miRNA) and small hairpin RNAs (shRNA). Moreover, these RNAi-based therapeutics have demonstrated the capability to silence therapeutically relevant genes in various in vivo models of cancer, infections autoimmune diseases and other genetic disorders. Over the past few decades, infectious diseases have been one of the leading causes of death around the world. Ubiquitously, intracellular obligate or facultative microorganisms cause serious or fatal infections and associated diseases in humans. Currently available literature suggests that infections caused by intracellular pathogens present an intriguing area, wherein RNAi technology may be effectively employed to neutralize the harmful effects of various intracellular pathogens. In this manuscript, we have emphasized on the challenges and opportunities involved in the therapy of such intracellular infections, especially employing RNAi-based interventions. We have focused our discussion on the current state-of-the-art RNAi-based therapies, which have been explored for various intracellular infections mediated by bacteria, fungi, viruses and protozoa. Nanocarrier mediated delivery of siRNA and shRNA molecules have also been found to overcome the various delivery challenges of these biotherapeutics; these have also been briefly summarized here. Furthermore, the outcomes and progresses that have been made in pre-clinical models and clinical trials have also been presented to review the

  19. 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.

  20. 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.

  1. Electrophoretic deposition of organic/inorganic composite coatings on metallic substrates for bone replacement applications: mechanisms and development of new bioactive materials based on polysaccharides

    OpenAIRE

    Cordero Arias, Luis Eduardo

    2015-01-01

    Regarding the need to improve the usually encountered osteointegration of metallic implants with the surrounding body tissue in bone replacement applications, bioactive organic/inorganic composite coatings on metallic substrates were developed in this work using electrophoretic deposition (EPD) as coating technology. In the present work three polysaccharides, namely alginate, chondroitin sulfate and chitosan were used as the organic part, acting as the matrix of the coating and enabling the c...

  2. Controversies in hormone replacement therapy

    Directory of Open Access Journals (Sweden)

    A. Baziad

    2001-09-01

    Full Text Available Deficiency of estrogen hormone will result in either long-term or short-term health problems which may reduce the quality of life. There are numerous methods by which the quality of female life can be achieved. Since the problems occuring are due to the deficiency of estrogen hormone, the appropriate method to tackle the problem is by administration of estrogen hormone. The administration of hormone replacement therapy (HRT with estrogen may eliminate climacteric complaints, prevent osteoporosis, coronary heart disease, dementia, and colon cancer. Although HRT has a great deal of advantage, its use is still low and may result in controversies. These controversies are due to fact that both doctor and patient still hold on to the old, outmoded views which are not supported by numerous studies. Currently, the use of HRT is not only based on experience, or temporary observation, but more on evidence based medicine. (Med J Indones 2001; 10: 182-6Keywords: controversies, HRT

  3. Molecular Systematics of Polygonum minus Huds. Based on ITS Sequences

    Directory of Open Access Journals (Sweden)

    Normah Mohd Noor

    2011-11-01

    Full Text Available Plastid trnL-trnF and nuclear ribosomal ITS sequences were obtained from selected wild-type individuals of Polygonum minus Huds. in Peninsular Malaysia. The 380 bp trnL-trnF sequences of the Polygonum minus accessions were identical. Therefore, the trnL-trnF failed to distinguish between the Polygonum minus accessions. However, the divergence of ITS sequences (650 bp among the Polygonum minus accessions was 1%, indicating that these accessions could be distinguished by the ITS sequences. A phylogenetic relationship based on the ITS sequences was inferred using neighbor-joining, maximum parsimony and Bayesian inference. All of the tree topologies indicated that Polygonum minus from Peninsular Malaysia is unique and different from the synonymous Persicaria minor (Huds. Opiz and Polygonum kawagoeanum Makino.

  4. Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics

    Science.gov (United States)

    Minary, Peter; Martyna, Glenn J.; Tuckerman, Mark E.

    2003-02-01

    In this paper (Paper I) and a companion paper (Paper II), novel new algorithms and applications of the isokinetic ensemble as generated by Gauss' principle of least constraint, pioneered for use with molecular dynamics 20 years ago, are presented for biophysical, path integral, and Car-Parrinello based ab initio molecular dynamics. In Paper I, a new "extended system" version of the isokinetic equations of motion that overcomes the ergodicity problems inherent in the standard approach, is developed using a new theory of non-Hamiltonian phase space analysis [M. E. Tuckerman et al., Europhys. Lett. 45, 149 (1999); J. Chem. Phys. 115, 1678 (2001)]. Reversible multiple time step integrations schemes for the isokinetic methods, first presented by Zhang [J. Chem. Phys. 106, 6102 (1997)] are reviewed. Next, holonomic constraints are incorporated into the isokinetic methodology for use in fast efficient biomolecular simulation studies. Model and realistic examples are presented in order to evaluate, critically, the performance of the new isokinetic molecular dynamic schemes. Comparisons are made to the, now standard, canonical dynamics method, Nosé-Hoover chain dynamics [G. J. Martyna et al., J. Chem. Phys. 97, 2635 (1992)]. The new isokinetic techniques are found to yield more efficient sampling than the Nosé-Hoover chain method in both path integral molecular dynamics and biophysical molecular dynamics calculations. In Paper II, the use of isokinetic methods in Car-Parrinello based ab initio molecular dynamics calculations is presented.

  5. Identification of promising DNA GyrB inhibitors for Tuberculosis using pharmacophore-based virtual screening, molecular docking and molecular dynamics studies.

    Science.gov (United States)

    Islam, Md Ataul; Pillay, Tahir S

    2017-01-21

    In this study, we searched for potential DNA GyrB inhibitors using pharmacophore-based virtual screening followed by molecular docking and molecular dynamics simulation approaches. For this purpose, a set of 248 DNA GyrB inhibitors was collected from the literature and a well-validated pharmacophore model was generated. The best pharmacophore model explained that two each of hydrogen bond acceptors and hydrophobicity regions were critical for inhibition of DNA GyrB. Good statistical results of the pharmacophore model indicated that the model was robust in nature. Virtual screening of molecular databases revealed three molecules as potential antimycobacterial agents. The final screened promising compounds were evaluated in molecular docking and molecular dynamics simulation studies. In the molecular dynamics studies, RMSD and RMSF values undoubtedly explained that the screened compounds formed stable complexes with DNA GyrB. Therefore, it can be concluded that the compounds identified may have potential for the treatment of TB.

  6. 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.

  7. 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...

  8. 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.

  9. 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.

  10. 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.

  11. SWIFT MODELLER: a Java based GUI for molecular modeling.

    Science.gov (United States)

    Mathur, Abhinav; Shankaracharya; Vidyarthi, Ambarish S

    2011-10-01

    MODELLER is command line argument based software which requires tedious formatting of inputs and writing of Python scripts which most people are not comfortable with. Also the visualization of output becomes cumbersome due to verbose files. This makes the whole software protocol very complex and requires extensive study of MODELLER manuals and tutorials. Here we describe SWIFT MODELLER, a GUI that automates formatting, scripting and data extraction processes and present it in an interactive way making MODELLER much easier to use than before. The screens in SWIFT MODELLER are designed keeping homology modeling in mind and their flow is a depiction of its steps. It eliminates the formatting of inputs, scripting processes and analysis of verbose output files through automation and makes pasting of the target sequence as the only prerequisite. Jmol (3D structure visualization tool) has been integrated into the GUI which opens and demonstrates the protein data bank files created by the MODELLER software. All files required and created by the software are saved in a folder named after the work instance's date and time of execution. SWIFT MODELLER lowers the skill level required for the software through automation of many of the steps in the original software protocol, thus saving an enormous amount of time per instance and making MODELLER very easy to work with.

  12. Property Assessment of Sponge Cake Added with Egg Replacer

    Directory of Open Access Journals (Sweden)

    Yaqiang He

    2015-08-01

    Full Text Available Chicken egg which is always used in sponge cake production is likely to deteriorate during storage or transportation. This weakness prevents the wide use of chicken egg in sponge cake making. In order to solve this problem, egg replacer has been developed. In this study, effect of egg replacer on the property of sponge cake was analyzed. The result indicated egg replacer could improve the yield rate and specific volume of sponge cake. However, high content of egg replacer would negatively impact the internal structure and sensory property of sponge cake. Based on the result of this research, optimum content of egg replacer in sponge cake is 3.6 g. In the industrial production of sponge cake, different types of wheat flour and additives would be used. The optimum content of egg replacer may be different from the result of this research. Therefore, in the industrial production, the optimum content of egg replacer should be determined based on experiment.

  13. 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.

  14. Modelling and enhanced molecular dynamics to steer structure-based drug discovery.

    Science.gov (United States)

    Kalyaanamoorthy, Subha; Chen, Yi-Ping Phoebe

    2014-05-01

    The ever-increasing gap between the availabilities of the genome sequences and the crystal structures of proteins remains one of the significant challenges to the modern drug discovery efforts. The knowledge of structure-dynamics-functionalities of proteins is important in order to understand several key aspects of structure-based drug discovery, such as drug-protein interactions, drug binding and unbinding mechanisms and protein-protein interactions. This review presents a brief overview on the different state of the art computational approaches that are applied for protein structure modelling and molecular dynamics simulations of biological systems. We give an essence of how different enhanced sampling molecular dynamics approaches, together with regular molecular dynamics methods, assist in steering the structure based drug discovery processes.

  15. Boron Subphthalocyanine Based Molecular Triad Systems for the Capture of Solar Energy.

    Science.gov (United States)

    Storm, Freja E; Olsen, Stine T; Hansen, Thorsten; De Vico, Luca; Jackson, Nicholas E; Ratner, Mark A; Mikkelsen, Kurt V

    2016-10-06

    In this study a number of chromophores based on boron subphthalocyanines are investigated for use in the future design of organic photovoltaic devices based on molecular triad systems. The computational study is performed at the TD-DFT CAM-B3LYP/6-311G(d) level of theory. The absorption spectra of these chromophores are simulated using TD-DFT and compared to experimental results. All investigated chromophores absorb light in the visible range and thus are suitable for absorption of sunlight in solar cell applications. On the basis of energy-level alignments, suitable combinations of moieties for a molecular triad system are proposed. The molecular triads will be used in future work as the functional part of organic photovoltaic devices, where the chromophore will be used both to absorb the incoming solar radiation and to increase the distance between the separated charges on donor and acceptor units to increase the lifetime of the charge-separated state.

  16. Flexibility and explicit solvent in molecular-dynamics-based docking of protein-glycosaminoglycan systems.

    Science.gov (United States)

    Samsonov, Sergey A; Gehrcke, Jan-Philip; Pisabarro, M Teresa

    2014-02-24

    We present Dynamic Molecular Docking (DMD), a novel targeted molecular dynamics-based protocol developed to address ligand and receptor flexibility as well as the inclusion of explicit solvent in local molecular docking. A class of ligands for which docking performance especially benefits from overcoming these challenges is the glycosaminoglycans (GAGs). GAGs are periodic, highly flexible, and negatively charged polysaccharides playing an important role in the extracellular matrix via interaction with proteins such as growth factors and chemokines. The goal of our work has been to develop a proof of concept for an MD-based docking approach and to analyze its applicability for protein-GAG systems. DMD exploits the electrostatics-driven attraction of a ligand to its receptor, treats both as entirely flexible, and considers solvent explicitly. We show that DMD has high predictive significance for systems dominated by electrostatic attraction and demonstrate its capability to reliably identify the receptor residues contributing most to binding.

  17. Quantitative and qualitative validations of a sonication-based DNA extraction approach for PCR-based molecular biological analyses.

    Science.gov (United States)

    Dai, Xiaohu; Chen, Sisi; Li, Ning; Yan, Han

    2016-05-15

    The aim of this study was to comprehensively validate the sonication-based DNA extraction method, in hope of the replacement of the so-called 'standard DNA extraction method' - the commercial kit method. Microbial cells in the digested sludge sample, containing relatively high amount of PCR-inhibitory substances, such as humic acid and protein, were applied as the experimental alternatives. The procedure involving solid/liquid separation of sludge sample and dilution of both DNA templates and inhibitors, the minimum templates for PCR-based analyses, and the in-depth understanding from the bias analysis by pyrosequencing technology were obtained and confirmed the availability of the sonication-based DNA extraction method.

  18. A Cost Analysis for Life-Cycle Preventive Maintenance, Administrative Storage, and Condition-Based Maintenance for the U.S. Marine Corps Medium Tactical Vehicle Replacement

    Science.gov (United States)

    2013-12-04

    MTTR mean time to repair MTVR Medium Tactical Vehicle Replacement NMC not mission capable NPV net present value OMB Office of Management and...capable ( NMC ) status and given a reason. A vehicle can be NMC while it is waiting for repair parts. It can also be designated as NMC because of a lack...coolant overflow tank and coolant level 0.1 Inspect fuel/water separator 0.2 Inspect radiator and coolant hoses 0.2 Inspect batteries /box 1.0

  19. [New strategies in the clinical evaluation of patients with colon cancer based on molecular studies].

    Science.gov (United States)

    Panduro, A; Morales, L; Santos, A; Valdés, L; Lima, G; Meléndez, J; Cabrera, G; Maldonado, V; Villalobos, J J

    1993-01-01

    During the last five years molecular studies allowed important advances in the knowledge of cancer colon with important clinical implications. The main finding was the identification and sequence analysis of the APC gen. Structural alterations of this gene have been detected in patients with Familial Adenomatous Polyposis and Gardner syndrome, which suggest a common disease. Furthermore, alterations of the APC gen appears to be also altered in cases of cancer of colon sporadic. Indicating that structural alteration of the APC gen can be inherited and/or acquired. Restriction fragment-length polymorphisms in the chromosome 5q21-22 can now be used clinically for premorbid diagnosis and counseling in familial adenomatous polyposis. The molecular studies allow the clinician to have a new approach in the management and screening of families with familial adenomatous polyposis. The sequence analysis and specific identification of the structural alteration of the APC gene is a more expensive and sophisticated study, although represent a more direct approach. In the Department of Gastroenterology of the INNSZ we are performing such molecular studies. The main purpose of our group is to proportionate integral clinical-molecular studies for families with hereditary colon cancer, create a national register of these diseases and investigate the molecular bases in order to generate new molecular diagnosis tools.

  20. Prediction of human clearance based on animal data and molecular properties.

    Science.gov (United States)

    Huang, Wenkang; Geng, Lv; Deng, Rong; Lu, Shaoyong; Ma, Guangli; Yu, Jianxiu; Zhang, Jian; Liu, Wei; Hou, Tingjun; Lu, Xuefeng

    2015-11-01

    Human clearance is often predicted prior to clinical study from in vivo preclinical data by virtue of interspecies allometric scaling methods. The aims of this study were to determine the important molecular descriptors for the extrapolation of animal data to human clearance and further to build a model to predict human clearance by combination of animal data and the selected molecular descriptors. These important molecular descriptors selected by genetic algorithm (GA) were from five classes: quantum mechanical, shadow indices, E-state keys, molecular properties, and molecular property counts. Although the data set contained many outliers determined by the conventional Mahmood method, the variation of most outliers was reduced significantly by our final support vector machine (SVM) model. The values of cross-validated correlation coefficient and root-mean-squared error (RMSE) for leave-one-out cross-validation (LOOCV) of the final SVM model were 0.783 and 0.305, respectively. Meanwhile, the reliability and consistency of the final model were also validated by an external test set. In conclusion, the SVM model based on the molecular descriptors selected by GA and animal data achieved better prediction performance than the Mahmood method. This approach can be applied as an improved interspecies allometric scaling method in drug research and development.

  1. 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.

  2. 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.

  3. Dead pixel replacement in LWIR microgrid polarimeters.

    Science.gov (United States)

    Ratliff, Bradley M; Tyo, J Scott; Boger, James K; Black, Wiley T; Bowers, David L; Fetrow, Matthew P

    2007-06-11

    LWIR imaging arrays are often affected by nonresponsive pixels, or "dead pixels." These dead pixels can severely degrade the quality of imagery and often have to be replaced before subsequent image processing and display of the imagery data. For LWIR arrays that are integrated with arrays of micropolarizers, the problem of dead pixels is amplified. Conventional dead pixel replacement (DPR) strategies cannot be employed since neighboring pixels are of different polarizations. In this paper we present two DPR schemes. The first is a modified nearest-neighbor replacement method. The second is a method based on redundancy in the polarization measurements.We find that the redundancy-based DPR scheme provides an order-of-magnitude better performance for typical LWIR polarimetric data.

  4. Quantum Computing Using Pulse-Based Electron-Nuclear Double Resonance (endor):. Molecular Spin-Qubits

    Science.gov (United States)

    Sato, Kazuo; Nakazawa, Shigeki; Rahimi, Robabeh D.; Nishida, Shinsuke; Ise, Tomoaki; Shimoi, Daisuke; Toyota, Kazuo; Morita, Yasushi; Kitagawa, Masahiro; Carl, Parick; Höfner, Peter; Takui, Takeji

    2009-06-01

    Electrons with the spin quantum number 1/2, as physical qubits, have naturally been anticipated for implementing quantum computing and information processing (QC/QIP). Recently, electron spin-qubit systems in organic molecular frames have emerged as a hybrid spin-qubit system along with a nuclear spin-1/2 qubit. Among promising candidates for QC/QIP from the materials science side, the reasons for why electron spin-qubits such as molecular spin systems, i.e., unpaired electron spins in molecular frames, have potentialities for serving for QC/QIP will be given in the lecture (Chapter), emphasizing what their advantages or disadvantages are entertained and what technical and intrinsic issues should be dealt with for the implementation of molecular-spin quantum computers in terms of currently available spin manipulation technology such as pulse-based electron-nuclear double resonance (pulsed or pulse ENDOR) devoted to QC/QIP. Firstly, a general introduction and introductory remarks to pulsed ENDOR spectroscopy as electron-nuclear spin manipulation technology is given. Super dense coding (SDC) experiments by the use of pulsed ENDOR are also introduced to understand differentiating QC ENDOR from QC NMR based on modern nuclear spin technology. Direct observation of the spinor inherent in an electron spin, detected for the first time, will be shown in connection with the entanglement of an electron-nuclear hybrid system. Novel microwave spin manipulation technology enabling us to deal with genuine electron-electron spin-qubit systems in the molecular frame will be introduced, illustrating, from the synthetic strategy of matter spin-qubits, a key-role of the molecular design of g-tensor/hyperfine-(A-)tensor molecular engineering for QC/QIP. Finally, important technological achievements of recently-emerging CD ELDOR (Coherent-Dual ELectron-electron DOuble Resonance) spin technology enabling us to manipulate electron spin-qubits are described.

  5. 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…

  6. 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

  7. 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…

  8. 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...

  9. Base de linhas moleculares para síntese espectral estelar

    Science.gov (United States)

    Milone, A.; Sanzovo, G.

    2003-08-01

    A análise das abundâncias quí micas fotosféricas em estrelas do tipo solar ou tardia, através do cálculo teórico de seus espectros, emprega a espectroscopia de alta resolução e necessita de uma base representativa de linhas atômicas e moleculares com suas respectivas constantes bem determinadas. Nesse trabalho, utilizamos como ponto de partida as extensas listas de linhas espectrais de sistemas eletrônicos de algumas moléculas diatômicas compiladas por Kurucz para a construção de uma base de linhas moleculares para a sí ntese espectral estelar. Revisamos as determinações dos fatores rotacionais de Honl-London das forças de oscilador das linhas moleculares, para cada banda vibracional de alguns sistemas eletrônicos, seguindo a regra usual de normalização. Usamos as forças de oscilador eletrônicas da literatura. Os fatores vibracionais de Franck-Condon de cada banda foram especialmente recalculados empregando-se novas constantes moleculares. Reproduzimos, com êxito, as absorções espectrais de determinadas bandas eletrônicas-vibracionais das espécies moleculares C12C12, C12N14 e Mg24H em espectros de estrelas de referência como o Sol e Arcturus.

  10. 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.

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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

  20. Synchrotron-based and globar-sourced molecular (micro)spectroscopy contributions to advances in new hulless barley (with structure alteration) research on molecular structure, molecular nutrition, and nutrient delivery.

    Science.gov (United States)

    Yang, Ling; Yu, Peiqiang

    2017-01-02

    This paper aimed to review synchrotron-based and globar-sourced molecular infrared (micro)spectroscopy contributions to advances in new hulless barley (with structure alteration) research on molecular structure, molecular nutrition, and nutrient delivery in ruminants. It reviewed recent progress in barley varieties, its utilization for animal and human, inherent structure features and chemical make-up, evaluation and research methodology, breeding progress, rumen degradation, and intestinal digestion. The emphasis of this review was focused on the effect of alteration of carbohydrate traits of newly developed hulless barley on molecular structure changes and nutrient delivery and quantification of the relationship between molecular structure features and changes and truly absorbed nutrient supply to ruminants. This review provides an insight into how inherent structure changes on a molecular basis affect nutrient utilization and availability in ruminants.

  1. 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.

  2. A Cobalt Supramolecular Triple-Stranded Helicate-based Discrete Molecular Cage

    Science.gov (United States)

    Mai, Hien Duy; Kang, Philjae; Kim, Jin Kyung; Yoo, Hyojong

    2017-01-01

    We report a strategy to achieve a discrete cage molecule featuring a high level of structural hierarchy through a multiple-assembly process. A cobalt (Co) supramolecular triple-stranded helicate (Co-TSH)-based discrete molecular cage (1) is successfully synthesized and fully characterized. The solid-state structure of 1 shows that it is composed of six triple-stranded helicates interconnected by four linking cobalt species. This is an unusual example of a highly symmetric cage architecture resulting from the coordination-driven assembly of metallosupramolecular modules. The molecular cage 1 shows much higher CO2 uptake properties and selectivity compared with the separate supramolecular modules (Co-TSH, complex 2) and other molecular platforms. PMID:28262690

  3. [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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. A tetraphenylethylene core-based 3D structure small molecular acceptor enabling efficient non-fullerene organic solar cells.

    Science.gov (United States)

    Liu, Yuhang; Mu, Cheng; Jiang, Kui; Zhao, Jingbo; Li, Yunke; Zhang, Lu; Li, Zhengke; Lai, Joshua Yuk Lin; Hu, Huawei; Ma, Tingxuan; Hu, Rongrong; Yu, Demei; Huang, Xuhui; Tang, Ben Zhong; Yan, He

    2015-02-01

    A tetraphenylethylene core-based small molecular acceptor with a unique 3D molecular structure is developed. Bulk-heterojunction blend films with a small feature size (≈20 nm) are obtained, which lead to non-fullerene organic solar cells (OSCs) with 5.5% power conversion efficiency. The work provides a new molecular design approach to efficient non-fullerene OSCs based on 3D-structured small-molecule acceptors.

  9. Hierarchical QSAR technology based on the Simplex representation of molecular structure

    Science.gov (United States)

    Kuz'min, V. E.; Artemenko, A. G.; Muratov, E. N.

    2008-06-01

    This article is about the hierarchical quantitative structure-activity relationship technology (HiT QSAR) based on the Simplex representation of molecular structure (SiRMS) and its application for different QSAR/QSP(property)R tasks. The essence of this technology is a sequential solution (with the use of the information obtained on the previous steps) to the QSAR problem by the series of enhanced models of molecular structure description [from one dimensional (1D) to four dimensional (4D)]. It is a system of permanently improved solutions. In the SiRMS approach, every molecule is represented as a system of different simplexes (tetratomic fragments with fixed composition, structure, chirality and symmetry). The level of simplex descriptors detailing increases consecutively from the 1D to 4D representation of the molecular structure. The advantages of the approach reported here are the absence of "molecular alignment" problems, consideration of different physical-chemical properties of atoms (e.g. charge, lipophilicity, etc.), the high adequacy and good interpretability of obtained models and clear ways for molecular design. The efficiency of the HiT QSAR approach is demonstrated by comparing it with the most popular modern QSAR approaches on two representative examination sets. The examples of successful application of the HiT QSAR for various QSAR/QSPR investigations on the different levels (1D-4D) of the molecular structure description are also highlighted. The reliability of developed QSAR models as predictive virtual screening tools and their ability to serve as the base of directed drug design was validated by subsequent synthetic and biological experiments, among others. The HiT QSAR is realized as a complex of computer programs known as HiT QSAR software that also includes a powerful statistical block and a number of useful utilities.

  10. Hierarchical QSAR technology based on the Simplex representation of molecular structure.

    Science.gov (United States)

    Kuz'min, V E; Artemenko, A G; Muratov, E N

    2008-01-01

    This article is about the hierarchical quantitative structure-activity relationship technology (HiT QSAR) based on the Simplex representation of molecular structure (SiRMS) and its application for different QSAR/QSP(property)R tasks. The essence of this technology is a sequential solution (with the use of the information obtained on the previous steps) to the QSAR problem by the series of enhanced models of molecular structure description [from one dimensional (1D) to four dimensional (4D)]. It is a system of permanently improved solutions. In the SiRMS approach, every molecule is represented as a system of different simplexes (tetratomic fragments with fixed composition, structure, chirality and symmetry). The level of simplex descriptors detailing increases consecutively from the 1D to 4D representation of the molecular structure. The advantages of the approach reported here are the absence of "molecular alignment" problems, consideration of different physical-chemical properties of atoms (e.g. charge, lipophilicity, etc.), the high adequacy and good interpretability of obtained models and clear ways for molecular design. The efficiency of the HiT QSAR approach is demonstrated by comparing it with the most popular modern QSAR approaches on two representative examination sets. The examples of successful application of the HiT QSAR for various QSAR/QSPR investigations on the different levels (1D-4D) of the molecular structure description are also highlighted. The reliability of developed QSAR models as predictive virtual screening tools and their ability to serve as the base of directed drug design was validated by subsequent synthetic and biological experiments, among others. The HiT QSAR is realized as a complex of computer programs known as HIT QSAR: software that also includes a powerful statistical block and a number of useful utilities.

  11. 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.

  12. 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.

  13. Molecular and cellular bases of adaptation to a changing environment in microorganisms.

    Science.gov (United States)

    Bleuven, Clara; Landry, Christian R

    2016-10-26

    Environmental heterogeneity constitutes an evolutionary challenge for organisms. While evolutionary dynamics under variable conditions has been explored for decades, we still know relatively little about the cellular and molecular mechanisms involved. It is of paramount importance to examine these molecular bases because they may play an important role in shaping the course of evolution. In this review, we examine the diversity of adaptive mechanisms in the face of environmental changes. We exploit the recent literature on microbial systems because those have benefited the most from the recent emergence of genetic engineering and experimental evolution followed by genome sequencing. We identify four emerging trends: (i) an adaptive molecular change in a pathway often results in fitness trade-off in alternative environments but the effects are dependent on a mutation's genetic background; (ii) adaptive changes often modify transcriptional and signalling pathways; (iii) several adaptive changes may occur within the same molecular pathway but be associated with pleiotropy of different signs across environments; (iv) because of their large associated costs, macromolecular changes such as gene amplification and aneuploidy may be a rapid mechanism of adaptation in the short-term only. The course of adaptation in a variable environment, therefore, depends on the complexity of the environment but also on the molecular relationships among the genes involved and between the genes and the phenotypes under selection.

  14. Criteria for the replacement of restorations

    DEFF Research Database (Denmark)

    Wilson, Nairn; Lynch, Christopher; Brunton, Paul Brunton

    2016-01-01

    The replacement of a restoration is one of the most common procedures in dentistry. However, the criteria for such intervention, excluding catastrophic failure and persistent discomfort and pain, continue to be the subject of considerable debate. The decision-making process remains subjective...... on the part of the treating clinician, while the evidence base for refurbishment and repair rather than replacement for the management of defective and failing restorations continues to grow and strengthen. This article, prepared as an Academy of Operative Dentistry European Section consensus publication...

  15. 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

  16. Using your shoulder after replacement surgery

    Science.gov (United States)

    Joint replacement surgery - using your shoulder; Shoulder replacement surgery - after ... You have had shoulder replacement surgery to replace the bones of your shoulder joint with artificial parts. The parts include a stem made of metal and a ...

  17. 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.

  18. Educating My Replacement

    Science.gov (United States)

    Tarter, Jill

    , in partnership with the dedicated teachers out there, I think I can help promote the critical thinking skills and scientific literacy of the next generation of voters. Hopefully, I can also help train my replacement to be a better scientist, capable of seizing all the opportunities generated by advances in technology and our improved understanding of the universe to craft search strategies with greater probability of success than those I have initiated.

  19. [Ascending aorta replacement late after aortic valve replacement].

    Science.gov (United States)

    Hayashi, Yasunari; Ito, Toshiaki; Maekawa, Atsuo; Sawaki, Sadanari; Fujii, Genyo; Hoshino, Satoshi; Tokoro, Masayoshi; Yanagisawa, Junji

    2013-07-01

    Replacement of the asceding aorta is indicated in patients undergoing aortic valve replacement( AVR), if the diameter of the ascending aorta is greater than 5.0 cm. If the diameter of the asceding aorta is from 4.0 to 5.0 cm, it was arguable whether replacement of the ascending aorta should be performed. Nine patients who underwent reoperative ascending aorta replacement after AVR were reviewed retrospectively. Reoperation on the asending aorta replacement was performed 11.8±7.2 years (range 1y5m~23y3m) after AVR. Mean patient age was 69.9±6.3 (range 60~81). In 2 cases, reoperations were performed early year after AVR. Although ascending aorta was dilated at the 1st operation, replacement wasn't performed for the age and minimally invasive cardiac surgery (MICS). In 3 cases, reoperations were performed more than 10 years later. On these cases, ascending aorta aneurysm and dissection occurred with no pain and were pointed out by computed tomography(CT) or ultrasonic cardiogram(UCG). We think that patients with dilatation of the ascending aorta should undergo AVR and aorta replacement at the 1st operation regardness of age. It is important that patients who underwent AVR should undergo a regular checkup on the ascending aorta.

  20. Triazines based Molecular Imprinted Polymers: As a novel technology for occupational trace pollutants monitoring

    Directory of Open Access Journals (Sweden)

    Alireza Koohpaei

    2015-06-01

    Full Text Available Background and Objective: Biological adsorbents under undesirable conditions have not suitable performance. Based on this problem, the using of the molecular imprinted polymers (MIPs have been proposed. This study was conducted to adsorption of trace triazinic pesticides with synthesis and optimization of molecular imprinted polymers as a novel solid phase extraction (MISPE. Methods: In this study, atrazine and ametrin polymer and blank were synthesized by central composite design method and optimized based on the amount of functional monomer, template, cross linker, initiator, solvents and polymerization temperature. Then the appropriate cartridge was selected and SPE procedure based on the concentration, sample volume, flow rate and sample pH were optimized with response surface methodology. Concentration factor and as well as reusability of the cartridges were examined finally. Results: Based on the obtained results, for ametryn and atrazine, optimized temperature was calculated equals to 40.86 °c, 6.41 and 5.03 ml for solvent, 27.070 and 21.32 for crosslinker, 2.03 and 2.27 mmol of initiator, 5.41 and 4.73 mmol for monomer and 1.204 and 0.811 for template respectively. Based on the optimization results of the molecular imprinted solid phase extraction, it was revealed that there are recovery rate over 90 percent for the drinking water and urine as spike. Conclusion: The results showed that central composite design can be used as a general tool for polymer synthesis and optimization of molecular imprinted solid phase extraction. Polymers according to theirs high-performance and selectivity also can assume an important role in monitoring the work environment.

  1. Molecular analysis of single oocyst of Eimeria by whole genome amplification (WGA) based nested PCR.

    Science.gov (United States)

    Wang, Yunzhou; Tao, Geru; Cui, Yujuan; Lv, Qiyao; Xie, Li; Li, Yuan; Suo, Xun; Qin, Yinghe; Xiao, Lihua; Liu, Xianyong

    2014-09-01

    PCR-based molecular tools are widely used for the identification and characterization of protozoa. Here we report the molecular analysis of Eimeria species using combined methods of whole genome amplification (WGA) and nested PCR. Single oocyst of Eimeria stiedai or Eimeriamedia was directly used for random amplification of the genomic DNA with either primer extension preamplification (PEP) or multiple displacement amplification (MDA), and then the WGA product was used as template in nested PCR with species-specific primers for ITS-1, 18S rDNA and 23S rDNA of E. stiedai and E. media. WGA-based PCR was successful for the amplification of these genes from single oocyst. For the species identification of single oocyst isolated from mixed E. stiedai or E. media, the results from WGA-based PCR were exactly in accordance with those from morphological identification, suggesting the availability of this method in molecular analysis of eimerian parasites at the single oocyst level. WGA-based PCR method can also be applied for the identification and genetic characterization of other protists.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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...

  9. Recent emergence of photon upconversion based on triplet energy migration in molecular assemblies.

    Science.gov (United States)

    Yanai, Nobuhiro; Kimizuka, Nobuo

    2016-04-07

    An emerging field of triplet energy migration-based photon upconversion (TEM-UC) is reviewed. Highly efficient photon upconversion has been realized in a wide range of chromophore assemblies, such as non-solvent liquids, ionic liquids, amorphous solids, gels, supramolecular assemblies, molecular crystals, and metal-organic frameworks (MOFs). The control over their assembly structures allows for unexpected air-stability and maximum upconversion quantum yield at weak solar irradiance that has never been achieved by the conventional molecular diffusion-based mechanism. The introduction of the "self-assembly" concept offers a new perspective in photon upconversion research and triplet exciton science, which show promise for numerous applications ranging from solar energy conversion to chemical biology.

  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. Development of a molecularly imprinted polymer based surface plasmon resonance sensor for theophylline monitoring

    Science.gov (United States)

    Zheng, Rui; Cameron, Brent D.

    2011-03-01

    Molecularly imprinted polymer (MIP) thin films and surface plasmon resonance (SPR) sensing technologies were combined to develop a novel sensing platform for monitoring real-time theophylline concentration, which is a compound of interest in environmental monitoring and a molecular probe for phenotyping certain cytochrome P450 enzymes. The MIPs hydrogel is easy to synthesize and provides shape-selective recognition with high affinity to specific target molecules. Different polymerization formulas were tested and optimized. The influence of the monomer sensitive factors were addressed by SPR. SPR is an evanescent wave optics based sensing technique that is suitable for real-time and label free sensing purposes. Gold nanorods (Au NRs) were uniformly immobilized onto a SPR sensing surface for the construction of a fiber optics based prism-free localized SPR (LSPR) measurement. This technique can be also applied to assess the activities of other small organic molecules by adjusting the polymerization formula, thus, this approach also has many other potential applications.

  12. Zinc to cadmium replacement in the A. thaliana SUPERMAN Cys₂ His₂ zinc finger induces structural rearrangements of typical DNA base determinant positions.

    Science.gov (United States)

    Malgieri, Gaetano; Zaccaro, Laura; Leone, Marilisa; Bucci, Enrico; Esposito, Sabrina; Baglivo, Ilaria; Del Gatto, Annarita; Russo, Luigi; Scandurra, Roberto; Pedone, Paolo V; Fattorusso, Roberto; Isernia, Carla

    2011-11-01

    Among heavy metals, whose toxicity cause a steadily increasing of environmental pollution, cadmium is of special concern due to its relatively high mobility in soils and potential toxicity at low concentrations. Given their ubiquitous role, zinc fingers domains have been proposed as mediators for the toxic and carcinogenic effects exerted by xenobiotic metals. To verify the structural effects of zinc replacement by cadmium in zinc fingers, we have determined the high resolution structure of the single Cys₂ His₂ zinc finger of the Arabidopsis thaliana SUPERMAN protein (SUP37) complexed to the cadmium ion by means of UV-vis and NMR techniques. SUP37 is able to bind Cd(II), though with a dissociation constant higher than that measured for Zn(II). Cd-SUP37 retains the ββα fold but experiences a global structural rearrangement affecting both the relative orientation of the secondary structure elements and the position of side chains involved in DNA recognition: among them Ser17 side chain, which we show to be essential for DNA binding, experiences the largest displacement.

  13. Modeling of Car-Following Required Safe Distance Based on Molecular Dynamics

    OpenAIRE

    Dayi Qu; Xiufeng Chen; Wansan Yang; Xiaohua Bian

    2014-01-01

    In car-following procedure, some distances are reserved between the vehicles, through which drivers can avoid collisions with vehicles before and after them in the same lane and keep a reasonable clearance with lateral vehicles. This paper investigates characters of vehicle operating safety in car following state based on required safe distance. To tackle this problem, we probe into required safe distance and car-following model using molecular dynamics, covering longitudinal and lateral safe...

  14. Molecular-based tumour subtypes of canine mammary carcinomas assessed by immunohistochemistry

    OpenAIRE

    Sarli Giuseppe; Castellani Gastone; Benazzi Cinzia; Sassi Francesco

    2010-01-01

    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 a...

  15. Low molecular weight Neutral Boron Dipyrromethene (Bodipy) dyads for fluorescence-based neural imaging

    Science.gov (United States)

    Bai, Dan; Benniston, Andrew C.; Clift, Sophie; Baisch, Ulrich; Steyn, Jannetta; Everitt, Nicola; Andras, Peter

    2014-05-01

    The neutral low molecular weight julolidine-based borondipyrromethene (Bodipy) dyads JULBD and MJULBD were used for fast voltage-sensitive dye imaging of neurons in the crab stomatogastric ganglion. The fluorescence modulation of the dyads mirrors alterations in the membrane potential of the imaged neurons. The toxicity of the dyes towards the neurons is related to their structure in that methyl groups at the 3,5 positions results in reduced toxic effects.

  16. Systematic studies of Australian stipoid grasses (Austrostipa) based on micro-morphological and molecular characteristics

    OpenAIRE

    BETTY MAULIYA BUSTAM

    2010-01-01

    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...

  17. 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...

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. Vibrational dynamics of zero-field-splitting hamiltonian in gadolinium-based MRI contrast agents from ab initio molecular dynamics.

    Science.gov (United States)

    Lasoroski, Aurélie; Vuilleumier, Rodolphe; Pollet, Rodolphe

    2014-07-07

    The electronic relaxation of gadolinium complexes used as MRI contrast agents was studied theoretically by following the short time evolution of zero-field-splitting parameters. The statistical analysis of ab initio molecular dynamics trajectories provided a clear separation between static and transient contributions to the zero-field-splitting. For the latter, the correlation time was estimated at approximately 0.1 ps. The influence of the ligand was also probed by replacing one pendant arm of our reference macrocyclic complex by a bulkier phosphonate arm. In contrast to the transient contribution, the static zero-field-splitting was significantly influenced by this substitution.

  3. 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.

  4. 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.

  5. Hybrid schemes based on quantum mechanics/molecular mechanics simulations goals to success, problems, and perspectives.

    Science.gov (United States)

    Ferrer, Silvia; Ruiz-Pernía, Javier; Martí, Sergio; Moliner, Vicent; Tuñón, Iñaki; Bertrán, Juan; Andrés, Juan

    2011-01-01

    The development of characterization techniques, advanced synthesis methods, as well as molecular modeling has transformed the study of systems in a well-established research field. The current research challenges in biocatalysis and biotransformation evolve around enzyme discovery, design, and optimization. How can we find or create enzymes that catalyze important synthetic reactions, even reactions that may not exist in nature? What is the source of enzyme catalytic power? To answer these and other related questions, the standard strategies have evolved from trial-and-error methodologies based on chemical knowledge, accumulated experience, and common sense into a clearly multidisciplinary science that allows one to reach the molecular design of tailor-made enzyme catalysts. This is even more so when one refers to enzyme catalysts, for which the detailed structure and composition are known and can be manipulated to introduce well-defined residues which can be implicated in the chemical rearrangements taking place in the active site. The methods and techniques of theoretical and computational chemistry are becoming more and more important in both understanding the fundamental biological roles of enzymes and facilitating their utilization in biotechnology. Improvement of the catalytic function of enzymes is important from scientific and industrial viewpoints, and to put this fact in the actual perspective as well as the potentialities, we recommend the very recent report of Sanderson [Sanderson, K. (2011). Chemistry: enzyme expertise. Nature 471, 397.]. Great fundamental advances have been made toward the ab initio design of enzyme catalysts based on molecular modeling. This has been based on the molecular mechanistic knowledge of the reactions to be catalyzed, together with the development of advanced synthesis and characterization techniques. The corresponding molecular mechanism can be studied by means of powerful quantum chemical calculations. The catalytic

  6. Genetic Diversity of Some Sweet Cherry Cultivars Based on Molecular Markers

    Directory of Open Access Journals (Sweden)

    Ioana Virginia Berindean

    2016-11-01

    Full Text Available Sweet cherry (Prunus avium L., originated around the Caspian and Black Sea, is an important fruit tree species of economic interest, and hence, breeding and conservation are requested (. Genetic analysis at the molecular level can be used effectively to study molecular polymorphism existing between intraspecific and interspecific tree species and phylogenetic relationships between them and their hybrids. The purpose of this study was to characterize and determine genetic relationships among the sweet cherry native genotypes belonging to Fruit Research & Development Station Bistrita, Romania, using RAPD markers. To eliminate the existence of possible synonyms from national romanian collection, we collect four Van cultivars, from four different national collection. For molecular analysis of the 16 varieties of sweet cherry were considered 13 RAPD primers selected from the literature. They were later used to determine the genetic variability at the molecular level using PAST program, and the dendrogram was generated based on Jaccard’s genetic distance. The dendrogram constructed by PAST software. The quantity and quality of the DNA obtained was suitable to achieve PCR amplification step. Only seven out of the 13 RAPD primers have generate polymorphic bands. The rest of seven were monomorphics. The most polymorphic primer was OPB10 which generated 11 bands from which 100% were polymorphic.Seven RAPD primers generated a high level of polymorphism which allowed to divide these cherry varieties into two groups according to their genetic geographical origin and the pedigree.

  7. 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.

  8. 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(®).

  9. 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.

  10. 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.

  11. Logic integration of mRNA signals by an RNAi-based molecular computer.

    Science.gov (United States)

    Xie, Zhen; Liu, Siyuan John; Bleris, Leonidas; Benenson, Yaakov

    2010-05-01

    Synthetic in vivo molecular 'computers' could rewire biological processes by establishing programmable, non-native pathways between molecular signals and biological responses. Multiple molecular computer prototypes have been shown to work in simple buffered solutions. Many of those prototypes were made of DNA strands and performed computations using cycles of annealing-digestion or strand displacement. We have previously introduced RNA interference (RNAi)-based computing as a way of implementing complex molecular logic in vivo. Because it also relies on nucleic acids for its operation, RNAi computing could benefit from the tools developed for DNA systems. However, these tools must be harnessed to produce bioactive components and be adapted for harsh operating environments that reflect in vivo conditions. In a step toward this goal, we report the construction and implementation of biosensors that 'transduce' mRNA levels into bioactive, small interfering RNA molecules via RNA strand exchange in a cell-free Drosophila embryo lysate, a step beyond simple buffered environments. We further integrate the sensors with our RNAi 'computational' module to evaluate two-input logic functions on mRNA concentrations. Our results show how RNA strand exchange can expand the utility of RNAi computing and point toward the possibility of using strand exchange in a native biological setting.

  12. Electrocatalysts Prepared by Galvanic Replacement

    OpenAIRE

    Athanasios Papaderakis; Ioanna Mintsouli; Jenia Georgieva; Sotiris Sotiropoulos

    2017-01-01

    Galvanic replacement is the spontaneous replacement of surface layers of a metal, M, by a more noble metal, Mnoble, when the former is treated with a solution containing the latter in ionic form, according to the general replacement reaction: nM + mMnoblen+ → nMm+ + mMnoble. The reaction is driven by the difference in the equilibrium potential of the two metal/metal ion redox couples and, to avoid parasitic cathodic processes such as oxygen reduction and (in some cases) hydrogen evolution too...

  13. 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.

  14. Molecular dynamics study of the structure and performance of simple and double bases propellants.

    Science.gov (United States)

    Ma, Xiufang; Zhu, Weihua; Xiao, Jijun; Xiao, Heming

    2008-08-15

    To investigate the structure and performance of simple and double bases propellants, the nitrocellulose (NC), nitroglycerin (NG), and double mixed system (NC+NG) have been simulated by using the molecular dynamics (MD) method with the COMPASS force field. The interactions between NC and NG have been analyzed by means of pair correlation functions. The mechanical properties of the three model systems, i.e. elastic coefficients, modulus, Cauchy pressure, and Poisson's ratio, etc., have been obtained. It is found that the rigidity, ductibility, and tenacity of the double bases propellants (NC+NG) are stronger than those of simple base propellants (NC), which attributes to the effect of NG and the strong interactions between NC and NG. The detonation properties of the three systems have also been calculated and the results show that compared with the simple base propellant (NC), the detonation heat and detonation velocity of the double base propellants (NC+NG) are increased.

  15. 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.

  16. 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。

  17. 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....... The 30-day mortality rate for the 98 patients was zero, although 14 of the 98 mini-sternotomies had to be converted to complete sternotomies intraoperatively due to technical problems. Such conversion doubled the operative time over that of the planned full sternotomies. In the group of patients whose...... 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...

  18. 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

  19. Design of protein-ligand binding based on the molecular-mechanics energy model.

    Science.gov (United States)

    Boas, F Edward; Harbury, Pehr B

    2008-07-04

    While the molecular-mechanics field has standardized on a few potential energy functions, computational protein design efforts are based on potentials that are unique to individual laboratories. Here we show that a standard molecular-mechanics potential energy function without any modifications can be used to engineer protein-ligand binding. A molecular-mechanics potential is used to reconstruct the coordinates of various binding sites with an average root-mean-square error of 0.61 A and to reproduce known ligand-induced side-chain conformational shifts. Within a series of 34 mutants, the calculation can always distinguish between weak (K(d)>1 mM) and tight (K(d)mechanics potential is used to redesign a ribose-binding site. Out of a search space of 2 x 10(12) sequences, the calculation selects a point mutant of the native protein as the top solution (experimental K(d)=17 microM) and the native protein as the second best solution (experimental K(d)=210 nM). The quality of the predictions depends on the accuracy of the generalized Born electrostatics model, treatment of protonation equilibria, high-resolution rotamer sampling, a final local energy minimization step, and explicit modeling of the bound, unbound, and unfolded states. The application of unmodified molecular-mechanics potentials to protein design links two fields in a mutually beneficial way. Design provides a new avenue for testing molecular-mechanics energy functions, and future improvements in these energy functions will presumably lead to more accurate design results.

  20. DART: Denoising Algorithm based on Relevance network Topology improves molecular pathway activity inference

    Directory of Open Access Journals (Sweden)

    Purushotham Arnie

    2011-10-01

    Full Text Available Abstract Background Inferring molecular pathway activity is an important step towards reducing the complexity of genomic data, understanding the heterogeneity in clinical outcome, and obtaining molecular correlates of cancer imaging traits. Increasingly, approaches towards pathway activity inference combine molecular profiles (e.g gene or protein expression with independent and highly curated structural interaction data (e.g protein interaction networks or more generally with prior knowledge pathway databases. However, it is unclear how best to use the pathway knowledge information in the context of molecular profiles of any given study. Results We present an algorithm called DART (Denoising Algorithm based on Relevance network Topology which filters out noise before estimating pathway activity. Using simulated and real multidimensional cancer genomic data and by comparing DART to other algorithms which do not assess the relevance of the prior pathway information, we here demonstrate that substantial improvement in pathway activity predictions can be made if prior pathway information is denoised before predictions are made. We also show that genes encoding hubs in expression correlation networks represent more reliable markers of pathway activity. Using the Netpath resource of signalling pathways in the context of breast cancer gene expression data we further demonstrate that DART leads to more robust inferences about pathway activity correlations. Finally, we show that DART identifies a hypothesized association between oestrogen signalling and mammographic density in ER+ breast cancer. Conclusions Evaluating the consistency of prior information of pathway databases in molecular tumour profiles may substantially improve the subsequent inference of pathway activity in clinical tumour specimens. This de-noising strategy should be incorporated in approaches which attempt to infer pathway activity from prior pathway models.

  1. A Bayesian Target Predictor Method based on Molecular Pairing Energies estimation.

    Science.gov (United States)

    Oliver, Antoni; Canals, Vincent; Rosselló, Josep L

    2017-03-06

    Virtual screening (VS) is applied in the early drug discovery phases for the quick inspection of huge molecular databases to identify those compounds that most likely bind to a given drug target. In this context, there is the necessity of the use of compact molecular models for database screening and precise target prediction in reasonable times. In this work we present a new compact energy-based model that is tested for its application to Virtual Screening and target prediction. The model can be used to quickly identify active compounds in huge databases based on the estimation of the molecule's pairing energies. The greatest molecular polar regions along with its geometrical distribution are considered by using a short set of smart energy vectors. The model is tested using similarity searches within the Directory of Useful Decoys (DUD) database. The results obtained are considerably better than previously published models. As a Target prediction methodology we propose the use of a Bayesian Classifier that uses a combination of different active compounds to build an energy-dependent probability distribution function for each target.

  2. Characterization of nanoparticle-based contrast agents for molecular magnetic resonance imaging

    Science.gov (United States)

    Shan, Liang; Chopra, Arvind; Leung, Kam; Eckelman, William C.; Menkens, Anne E.

    2012-09-01

    The development of molecular imaging agents is currently undergoing a dramatic expansion. As of October 2011, 4,800 newly developed agents have been synthesized and characterized in vitro and in animal models of human disease. Despite this rapid progress, the transfer of these agents to clinical practice is rather slow. To address this issue, the National Institutes of Health launched the Molecular Imaging and Contrast Agents Database (MICAD) in 2005 to provide freely accessible online information regarding molecular imaging probes and contrast agents for the imaging community. While compiling information regarding imaging agents published in peer-reviewed journals, the MICAD editors have observed that some important information regarding the characterization of a contrast agent is not consistently reported. This makes it difficult for investigators to evaluate and meta-analyze data generated from different studies of imaging agents, especially for the agents based on nanoparticles. This article is intended to serve as a guideline for new investigators for the characterization of preclinical studies performed with nanoparticle-based MRI contrast agents. The common characterization parameters are summarized into seven categories: contrast agent designation, physicochemical properties, magnetic properties, in vitro studies, animal studies, MRI studies, and toxicity. Although no single set of parameters is suitable to define the properties of the various types of contrast agents, it is essential to ensure that these agents meet certain quality control parameters at the preclinical stage, so that they can be used without delay for clinical studies.

  3. A Bayesian Target Predictor Method based on Molecular Pairing Energies estimation

    Science.gov (United States)

    Oliver, Antoni; Canals, Vincent; Rosselló, Josep L.

    2017-03-01

    Virtual screening (VS) is applied in the early drug discovery phases for the quick inspection of huge molecular databases to identify those compounds that most likely bind to a given drug target. In this context, there is the necessity of the use of compact molecular models for database screening and precise target prediction in reasonable times. In this work we present a new compact energy-based model that is tested for its application to Virtual Screening and target prediction. The model can be used to quickly identify active compounds in huge databases based on the estimation of the molecule’s pairing energies. The greatest molecular polar regions along with its geometrical distribution are considered by using a short set of smart energy vectors. The model is tested using similarity searches within the Directory of Useful Decoys (DUD) database. The results obtained are considerably better than previously published models. As a Target prediction methodology we propose the use of a Bayesian Classifier that uses a combination of different active compounds to build an energy-dependent probability distribution function for each target.

  4. Discriminating single-molecule sensing by crown-ether-based molecular junctions

    Science.gov (United States)

    Ismael, Ali K.; Al-Jobory, Alaa; Grace, Iain; Lambert, Colin J.

    2017-02-01

    Crown-ether molecules are well known to selectively bind alkali atoms, so by incorporating these within wires, any change in electrical conductance of the wire upon binding leads to discriminating sensing. Using a density functional theory-based approach to quantum transport, we investigate the potential sensing capabilities of single-molecule junctions formed from crown ethers attached to anthraquinone units, which are in turn attached to gold electrodes via alkyl chains. We calculate the change in electrical conductance for binding of three different alkali ions (lithium, sodium, and potassium). Depending on the nature of the ionic analyte, the conductance is enhanced by different amounts. This change in electrical conductance is due to charge transfer from the ion to molecular wire causing the molecular resonances to shift closer to the electrode Fermi energy.

  5. 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 ...

  6. Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

    Science.gov (United States)

    Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

  7. 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.

  8. MALDI mass spectrometry based molecular phenotyping of CNS glial cells for prediction in mammalian brain tissue

    DEFF Research Database (Denmark)

    Hanrieder, Jørg; Wicher, Grzegorz; Bergquist, Jonas

    2011-01-01

    profiling of mammalian neural cells using direct analysis by means of matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF-MS). MALDI-MS analysis is rapid, sensitive, robust, and specific for large biomolecules in complex matrices. Here, we describe a newly developed...... and straightforward methodology for direct characterization of rodent CNS glial cells using MALDI-MS-based intact cell mass spectrometry (ICMS). This molecular phenotyping approach enables monitoring of cell growth stages, (stem) cell differentiation, as well as probing cellular responses towards different....... Complementary proteomic experiments revealed the identity of these signature proteins that were predominantly expressed in the different glial cell types, including histone H4 for oligodendrocytes and S100-A10 for astrocytes. MALDI imaging MS was performed, and signature masses were employed as molecular...

  9. 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.

  10. 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.

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. 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。

  16. NONLINEAR OPTICAL MOLECULAR CRYSTAL BASED ON 2,6-DIAMINOPYRIDINE: SYNTHESIS AND CHARACTERIZATION

    Directory of Open Access Journals (Sweden)

    I. M. Pavlovetc

    2014-05-01

    Full Text Available The paper deals with investigation of a new nonlinear optical material based on nonlinear optical chromophore (4-Nitrophenol and aminopyridine (2,6-Diaminopyridine. Calculation results are presented for molecular packing in the crystalline compound, based on the given components. According to these results the finite material must have a noncentrosymmetric lattice, which determines the presence of the second order nonlinear optical response. Investigations carried out in this work confirm these calculations. Results of experiments are given describing the co-crystallization of these components and the following re-crystallization of the obtained material. In order to get a monocrystal form, the optimal conditions for the synthesis of molecular crystals based on these components are determined. Sufficiently large homogeneous crystals are obtained, that gave the possibility to record their spectra in the visible and near infrared parts of the spectrum, to determine their nonlinear optical properties and the level of homogeneity. Their optical (optical transmission and optical laser damage threshold and nonlinear optical properties are presented. For observation and measurement of the nonlinear optical properties an installation was built which implements the comparative method for measurements of nonlinear optical properties. A potassium titanyl oxide phosphate crystal was used as a sample for comparison. Results are given for the conversion efficiency of the primary laser radiation in the second optical harmonic relative to the signal obtained on the potassium titanyl oxide phosphate crystal. Obtained results show that the molecular co-crystal based on 2,6-Diaminopyridine is a promising nonlinear optical material for generating the second optical harmonic on the Nd: YAG laser (532 nm.

  17. 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.

  18. 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.

  19. 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.

  20. Structural and molecular docking studies of biologically active mercaptopyrimidine Schiff bases

    Science.gov (United States)

    Kirubavathy, S. Jone; Velmurugan, R.; Karvembu, R.; Bhuvanesh, N. S. P.; Enoch, Israel V. M. V.; Selvakumar, P. Mosae; Premnath, D.; Chitra, S.

    2017-01-01

    Novel Schiff bases derived from the treatment of mercapto-diamino pyrimidine with two different aldehydes are characterized using elemental analysis, single crystal X-ray diffraction and 1H NMR spectroscopy. The pharmacological action of the synthesized compounds viz., antimicrobial, anticancer and antitubercular activities is studied. The Schiff bases show a very good activity against various test pathogens. DNA and β-CD binding interactions of the compounds are studied using UV-Visible absorption and fluorescence spectral measurements. The binding constants of the compounds towards β-CD are in the order of 103 to 104. Molecular docking is done using MOE program on the 3D structure of the enzymes, viz., human thymidylate synthase complexed with dump and raltitrex, candida albicans N-myristoyltransferasepeptidic inhibitor, catalytic domain of protein kinase pKnb from mycobacterium tuberculosis in complex with mitoxantrone, pare, topoisomerase atpase inhibitor, E. coli and lactobacillus casdihydrofolatereductase. The MIC/IC50 values of the Schiff bases are compared with the glide scores from the molecular docking studies. The number of hydrogen bonding interactions between the Schiff bases and amino acid residues are also reported.

  1. 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.

  2. Effect of early supervised progressive resistance training compared to unsupervised home-based exercise after fast-track total hip replacement applied to patients with preoperative functional limitations. A single-blinded randomised controlled trial

    DEFF Research Database (Denmark)

    Mikkelsen, Lone Ramer; Mechlenburg, I; Søballe, K

    2014-01-01

    10 weeks after total hip replacement (THR) in patients with lower pre-operative function. METHOD: A total of 73 patients scheduled for THR were randomised (1:1) to intervention group (IG, home based exercise 5 days/week and PRT 2 days/week) or control group (CG, home based exercise 7 days....../week). The primary endpoint was change in leg extension power at 10 week follow up. Secondary outcomes were isometric hip muscle strength, sit-to-stand test, stair climb test, 20 m walking speed and patient-reported outcome (HOOS). RESULTS: Sixty-two completed the trial (85%). Leg extension power increased from...... of the operated leg, at the primary endpoint 10 weeks after surgery in THR patients with lower pre-operative function. TRIAL REGISTRATION: NCT01214954....

  3. 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...

  4. 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

    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......-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......: The safety and efficacy results of this study suggest that a AVE5026 dose of between 20 and 40 mg presents an adequate benefit-to-risk ratio....

  5. Supporting the Delivery of Total Knee Replacements Care for Both Patients and Their Clinicians With a Mobile App and Web-Based Tool: Randomized Controlled Trial Protocol

    Science.gov (United States)

    Li, Jane; Brindal, Emily; van Kasteren, Yasmin; Varnfield, Marlien; Reeson, Andrew; Berkovsky, Shlomo; Freyne, Jill

    2017-01-01

    Background Total knee replacement (TKR) surgeries have increased in recent years. Exercise programs and other interventions following surgery can facilitate the recovery process. With limited clinician contact time, patients with TKR have a substantial burden of self-management and limited communication with their care team, thus often fail to implement an effective rehabilitation plan. Objective We have developed a digital orthopedic rehabilitation platform that comprises a mobile phone app, wearable activity tracker, and clinical Web portal in order to engage patients with self-management tasks for surgical preparation and recovery, thus addressing the challenges of adherence to and completion of TKR rehabilitation. The study will determine the efficacy of the TKR platform in delivering information and assistance to patients in their preparation and recovery from TKR surgery and a Web portal for clinician care teams (ie, surgeons and physiotherapists) to remotely support and monitor patient progress. Methods The study will evaluate the TKR platform through a randomized controlled trial conducted at multiple sites (N=5) in a number of states in Australia with 320 patients undergoing TKR surgery; the trial will run for 13 months for each patient. Participants will be randomized to either a control group or an intervention group, both receiving usual care as provided by their hospital. The intervention group will receive the app and wearable activity tracker. Participants will be assessed at 4 different time points: 4 weeks before surgery, immediately before surgery, 12 weeks after surgery, and 52 weeks after surgery. The primary outcome measure is the Oxford Knee Score. Secondary outcome measures include quality of life (Short-Form Health Survey); depression, anxiety, and stress (Depression, Anxiety, and Stress Scales); self-motivation; self-determination; self-efficacy; and the level of satisfaction with the knee surgery and care delivery. The study will also

  6. Mineralogical correlation between primary and replacement dolomites

    Institute of Scientific and Technical Information of China (English)

    黄志诚; 杨守业; 陈智娜

    1997-01-01

    Primary dolostones occur in the Upper Sinian Dengying Formation. Based on mineralogieal study the indicators for correlation between the primary dolomites which are not influenced by the diagenesis and the replacement dolomites of different periods have been obtained. It is shown that the primary dolomites are characterized by crystal forms precipitated and deposited directly from sea water, stable and homogeneous distribution of Mg and Ca, ideal chemical composition, regular modulated microstructures, low positive δ13C and low negative δ18O.

  7. 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.

  8. A nitrogen-vacancy spin based molecular structure microscope using multiplexed projection reconstruction

    Science.gov (United States)

    Lazariev, Andrii; Balasubramanian, Gopalakrishnan

    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 using numerical simulations and reconstruct the structure of a molecular phantom β-cyclodextrin, revealing the characteristic toroidal shape. PMID:26370514

  9. "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.

  10. Synthesis and Self-Assembly Behaviors of Polyhedral Oligomeric Silsesquioxane Based Giant Molecular Shape Amphiphiles

    Science.gov (United States)

    Yue, Kan; Yu, Xinfei; Liu, Chang; Zhang, Wen-Bin; Cheng, Stephen

    2013-03-01

    Recently, our group has focus on the synthesis and characterization of novel giant molecular shape amphiphiles (GMSAs) based on functionalized molecular nanoparticles (MNPs), such as polyhedral oligomeric silsesquioxane (POSS), tethered with polymeric tails. A general synthetic method via the combination of sequential ?click? reactions has been developed and several model GMSAs with various tail lengths and distinct molecular topologies, which can be referred as the ?giant surfactants?, ?giant lipids?, ?giant gemini surfactants?, and ?giant bolaform surfactants? etc., have been demonstrated. Studies on their self-assembly behaviors in the bulk have revealed the formation of different ordered mesophase structures with feature sizes around 10 nanometers, which have been investigated in detail by small angle X-ray scattering (SAXS) technique and transmission electron microscopy (TEM). These findings have general implications on understanding the underlying principles of self-assembly behaviors of GMSAs, and might have potential applications in nano-patterning technology. This work is supported by NSF (DMR-0906898) and the Joint-Hope Foundation.

  11. Photoactive molecular junctions based on self-assembled monolayers of indoline dyes.

    Science.gov (United States)

    Caranzi, Lorenzo; Pace, Giuseppina; Guarnera, Simone; Canesi, Eleonora V; Brambilla, Luigi; Raavi, Sai S K; Petrozza, Annamaria; Caironi, Mario

    2014-11-26

    We demonstrate the feasibility of a photodetector based on an ensemble molecular junction, where a self-assembled monolayer of an organic donor-acceptor dye is directly sandwiched between two electrodes. In such a device, upon photoexcitation and generation of a charge-transfer state on the molecule, charges are dissociated and directly collected at the electrodes without the need of transport through a bulk phase, as in usual photodetectors. We show that the device can work in photovoltaic regime and the spectral response can be tuned by varying the light absorbing dye. Therefore, the electro-optical properties of the downscaled device can be unambiguously related to the physical-chemical properties of the molecules, a commonly difficult point to demonstrate in a molecular junction device, because of the uncertainties of the interplay between molecules and electrodes. The proposed device, which relies on a simple self-assembly process, has a strong potentiality for fast responding, downscaled detectors, ultimately limited by charge dissociation dynamics, and can be considered also as a useful tool to investigate fundamental electro-optical processes in molecular monolayers.

  12. A nitrogen-vacancy spin based molecular structure microscope using multiplexed projection reconstruction

    Science.gov (United States)

    Lazariev, Andrii; Balasubramanian, Gopalakrishnan

    2015-09-01

    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 using numerical simulations and reconstruct the structure of a molecular phantom β-cyclodextrin, revealing the characteristic toroidal shape.

  13. 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.

  14. 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.

  15. 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

  16. Quantum dot-based molecular imaging of cancer cell growth using a clone formation assay.

    Science.gov (United States)

    Geng, Xia-Fei; Fang, Min; Liu, Shao-Ping; Li, Yan

    2016-10-01

    This aim of the present study was to investigate clonal growth behavior and analyze the proliferation characteristics of cancer cells. The MCF‑7 human breast cancer cell line, SW480 human colon cancer cell line and SGC7901 human gastric cancer cell line were selected to investigate the morphology of cell clones. Quantum dot‑based molecular targeted imaging techniques (which stained pan‑cytokeratin in the cytoplasm green and Ki67 in the cell nucleus yellow or red) were used to investigate the clone formation rate, cell morphology, discrete tendency, and Ki67 expression and distribution in clones. From the cell clone formation assay, the MCF‑7, SW480 and SGC7901 cells were observed to form clones on days 6, 8 and 12 of cell culture, respectively. These three types of cells had heterogeneous morphology, large nuclear:cytoplasmic ratios, and conspicuous pathological mitotic features. The cells at the clone periphery formed multiple pseudopodium. In certain clones, cancer cells at the borderline were separated from the central cell clusters or presented a discrete tendency. With quantum dot‑based molecular targeted imaging techniques, cells with strong Ki67 expression were predominantly shown to be distributed at the clone periphery, or concentrated on one side of the clones. In conclusion, cancer cell clones showed asymmetric growth behavior, and Ki67 was widely expressed in clones of these three cell lines, with strong expression around the clones, or aggregated at one side. Cell clone formation assay based on quantum dots molecular imaging offered a novel method to study the proliferative features of cancer cells, thus providing a further insight into tumor biology.

  17. 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.

  18. Study of the Molecular Recognition of Nucleotides and Bases by a Novel Calixarene Derivative Containing Uracil

    Institute of Scientific and Technical Information of China (English)

    SHI,Hui-Jie; SHI,Xian-Fa; YAO,Tian-Ming; JI,Liang-Nian

    2008-01-01

    A calix[4]arene derivative containing uracil, 5-(uracil-N1-acetamido)-25,26,27,28-tetrahy droxycalix[4]-arene (UC), was designed and synthesized. The interaction with nucleotides and bases has also been studied by ESI-MS and π-A isotherms. The results of ESI-MS showed that UC could recognize adenine and adenosine from other nucleotides and bases. In addition, π-A isotherms at the air-water interface indicated that there was interaction between UC and the species in the subphase, and the respective complexes were formed in the monolayer. The mean molecular area at zero surface pressure increased with the sizes of the nucleotides and bases in the subphase in the order: water<adenine<adenosine<ATP·Na2.

  19. 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.

  20. 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 ...