Molecular modeling

Xem 1-20 trên 179 kết quả Molecular modeling
  • Computational chemistry and molecular modeling is a fast emerging area which is used for the modeling and simulation of small chemical and biological systems in order to understand and predict their behavior at the molecular level. It has a wide range of applications in various disciplines of engineering sciences, such as materials science, chemical engineering, biomedical engineering, etc.

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  • A tri-functional monomeric primase–polymerase domain encoded by the plasmid pIT3 fromSulfolobus solfataricusstrain IT3 was identified using a structural–functional approach. The N-terminal domain of the pIT3 repli-cation protein encompassing residues 31–245 (i.e. Rep245) was modeled onto the crystallographic structure of the bifunctional primase–polymerase domain of the archaeal plasmid pRN1 and refined by molecular dynamics in solution.

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  • Kinetic experiments with a substrate series of phenylacetyl-arylamides reveal that at least one polar group in the amine moiety is required for the proper orientation of the substrate in the large nucleophile-binding subsite of penicillin acylase ofEscherichia coli. Quantum mechanical molecular model-ling of enzyme–substrate interactions in the enzyme active site shows that in the case of substrates lacking local sym-metry, the productive binding implies two nonsymmetrical arrangements with respect to the two positively charged guanidinium residues of ArgA145 and ArgB263....

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  • Lipoprotein lipase (LPL) plays a key role in lipid metabo-lism. Molecular modeling of dimeric LPL was carried out usingINSIGHT IIbased upon the crystal structures of human, porcine, and horse pancreatic lipase. The dimeric model reveals a saddle-shaped structure and the key heparin-binding residues in the amino-terminal domain located on the top of this saddle.

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  • Tuyển tập các báo cáo nghiên cứu về y học được đăng trên tạp chí y học quốc tế cung cấp cho các bạn kiến thức về ngành y đề tài: "Molecular model of the outward facing state of the human P-glycoprotein (ABCB1), and comparison to a model of the human MRP5 (ABCC5)

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  • To achieve a structural context for the analysis of G-protein coupled recep-tor (GPCR) oligomers, molecular modeling must be used to predict the corresponding interaction interfaces. The task is complicated by the paucity of detailed structural data at atomic resolution, and the large number of possible modes in which the bundles of seven transmembrane (TM) seg-ments of the interacting GPCR monomers can be packed together into dimers and⁄or higher-order oligomers.

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  • This book provides an example of the successful and rapid expansion of bioengineering within the world of the science. It includes a core of studies on bioengineering technology applications so important that their progress is expected to improve both human health and ecosystem. These studies provide an important update on technology and achievements in molecular and cellular engineering as well as in the relatively new field of environmental bioengineering.

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  • This book provides an example of the successful and rapid expansion of bioengineering within the world of the science. It includes a core of studies on bioengineering technology applications so important that their progress is expected to improve both human health and ecosystem. These studies provide an important update on technology and achievements in molecular and cellular engineering as well as in the relatively new field of environmental bioengineering.

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  • This book is divided into different research areas relevant in Bioinformatics such as biological networks, next generation sequencing, high performance computing, molecular modeling, structural bioinformatics, molecular modeling and intelligent data analysis. Each book section introduces the basic concepts and then explains its application to problems of great relevance, so both novice and expert readers can benefit from the information and research works presented here.

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  • This book was conceived as a result of many years research with students and postdocs in molecular simulation, and shaped over several courses on the subject given at the University of Groningen, the Eidgen¨ossische Technische Hochschule (ETH) in Z¨urich, the University of Cambridge, UK, the University of Rome (La Sapienza), and the University of North Carolina at Chapel Hill, NC, USA.

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  • Modelling and simulation are disciplines of major importance for science and engineering. There is no science without models, and simulation has nowadays become a very useful tool, sometimes unavoidable, for development of both science and engineering. The main attractive feature of cellular automata is that, in spite of their conceptual simplicity which allows an easiness of implementation for computer simulation, as a detailed and complete mathematical analysis in principle, they are able to exhibit a wide variety of amazingly complex behaviour....

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  • In the Biomedical Applications of Biophysics, Volume 3 of the Handbook of Modern Biophysics, the authors have added to the topics introduced in Volume 1, Fundamental Concepts in Biophysics. These additional topics help trace the broad field of biophysics. Patrice Koehl starts the book with an introduction to protein structure prediction based on energetics, homology modeling, and ab-initio calculations. Dickey and Faller follow with a “how-to approach” to model biomembranes.

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  • In the last decade the progress of molecular biology has made a strong influence on the theoretical framework of population genetics and evolution. Introduction of molecular techniques in this area has resulted in many new discoveries. As a result, a new interdisciplinary science, which may be called 'Molecular Population Genetics and Evolution', has emerged. In this book I have attempted to discuss the development and outline of this science. In recent years a large number of papers have been published on this subject.

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  • Fungalb-N-acetylhexosaminidases are inducible extracellular enzymes with many biotechnological applications. The enzyme fromPenicillium oxalicum has unique enzymatic properties despite its close evolutionary relationship with other fungal hexosaminidases.

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  • The availability of such rich imagery of large parts of the earth’s surface under many different viewing conditions presents enormous opportunities, both in computer vision research and for practical applications. From the standpoint of shape modeling research, Internet imagery presents the ultimate data set, which should enable modeling a significant portion of the world’s surface geometry at high resolution.

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  • It is often said that computers are revolutionizing science and engineering. By using computers we are able to construct complex engineering designs such as space shuttles. We are able to compute the properties of the universe as it was fractions of a second after the big bang. Our ambitions are ever-increasing. We want to create even more complex designs such as better spaceships, cars, medicines, computerized cellular phone systems, and the like. We want to understand deeper aspects of nature. These are just a few examples of computer-supported modeling and simulation.

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  • In the quest for knowledge, it is not uncommon for researchers to push the limits of simulation techniques to the point where they have to be adapted or totally new techniques or approaches become necessary. True multiscale modeling techniques are becoming increasingly necessary given the growing interest in materials and processes on which large-scale properties are dependent or that can be tuned by their low-scale properties. An example would be nanocomposites, where embedded nanostructures completely change the matrix properties due to effects occurring at the atomic level.

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  • We analyse the mathematical structure of portfolio credit risk models with particular regard to the modelling of dependence between default events in these models. We explore the role of copulas in latent variable models (the approach that underlies KMV and CreditMetrics) and use non-Gaussian copulas to present extensions to standard industry models. We explore the role of the mixing distribution in Bernoulli mixture models (the approach underlying CreditRisk+) and derive large portfolio approximations for the loss distribution.

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  • This book, with its 16 chapters, documents the present state of knowledge of the adenosine A3 receptor. It covers a wide range of information, including data from studies of theoretical, molecular and cellular pharmacology, signal transduction, integrative physiology, new drug discoveries and clinical applications. It fills an important gap in the literature since no alternative source of such information is currently available.

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  • The purpose of this paper is to present in a uni¯ed context the reduced form modelling approach, in which a credit event is modelled as a totally inaccessible stopping time. Once the general framework is introduced (frequently referred to as \pure intensity" set-up), we focus on the special case where the full information at the disposal of the traders may be split in two sub-¯ltrations, one of them carrying the full information of the occurrence of the credit event (in general referred to as \hazard process" approach).

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