Download or read book Modeling Solvent Environments written by Michael Feig and published by John Wiley & Sons. This book was released on 2009-12-09 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive view of the current methods for modeling solvent environments with contributions from the leading researchers in the field. Throughout, the emphasis is placed on the application of such models in simulation studies of biological processes, although the coverage is sufficiently broad to extend to other systems as well. As such, this monograph treats a full range of topics, from statistical mechanics-based approaches to popular mean field formalisms, coarse-grained solvent models, more established explicit, fully atomic solvent models, and recent advances in applying ab initio methods for modeling solvent properties.
Download or read book Explicit Solvent Effects on Protein Physics Modeling Lattice Proteins in Aqueous Environments written by Giovanni Salvi and published by . This book was released on 2004 with total page 111 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Protein Modelling written by Andrew Gamble and published by Springer. This book was released on 2014-11-13 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this volume, a detailed description of cutting-edge computational methods applied to protein modeling as well as specific applications are presented. Chapters include: the application of Car-Parrinello techniques to enzyme mechanisms, the outline and application of QM/MM methods, polarizable force fields, recent methods of ligand docking, molecular dynamics related to NMR spectroscopy, computer optimization of absorption, distribution, metabolism and excretion extended by toxicity for drugs, enzyme design and bioinformatics applied to protein structure prediction. A keen emphasis is laid on the clear presentation of complex concepts, since the book is primarily aimed at Ph.D. students, who need an insight in up-to-date protein modeling. The inclusion of descriptive, color figures will allow the reader to get a pictorial representation of complicated structural issues.
Download or read book Annual Reports in Computational Chemistry written by Ralph A. Wheeler and published by Elsevier. This book was released on 2008-10-30 with total page 271 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a "must" for researchers and students wishing to stay up-to-date on current developments in computational chemistry.* Broad coverage of computational chemistry and up-to-date information * Topics covered include bioinformatics, drug discovery, protein NMR, simulation methodologies, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists
Download or read book Variational Methods in Molecular Modeling written by Jianzhong Wu and published by Springer. This book was released on 2016-12-17 with total page 331 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.
Download or read book Molecular Modeling and Dynamics of Bioinorganic Systems written by Lucia Banci and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 471 pages. Available in PDF, EPUB and Kindle. Book excerpt: A unique selection of papers on the most recent progress in the modelling of biological molecules containing metal ions. New approaches and techniques in this field are allowing researchers to discuss structures, electronic properties and reaction mechanisms of metalloproteins on the basis of computational studies. The book discusses different approaches in the development of new force fields and their application to the computation of the structures, electronic properties and dynamics of bioinorganic compounds as well as quantum mechanical and integrated QM/MM methods for understanding the function of metalloenzymes and the calculation of electrostatic interactions.
Download or read book Chemical Theory and Multiscale Simulation in Biomolecules written by Guohui Li and published by Elsevier. This book was released on 2024-03-29 with total page 399 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Theory and Multiscale Simulation in Biomolecules: From Principles to Case Studies helps readers understand what simulation is, what information modeling of biomolecules can provide, and how to compare this information with experiments. Beginning with an introduction to computational theory for modeling, the book goes on to describe how to control the conditions of modeling systems and possible strategies for time-cost savings in computation. Part Two further outlines key methods, with step-by-step guidance supporting readers in studying and practicing simulation processes. Part Three then shows how these theories are controlled and applied in practice, through examples and case studies on varied applications. This book is a practical guide for new learners, supporting them in learning and applying molecular modeling in practice, whilst also providing more experienced readers with the knowledge needed to gain a deep understanding of the theoretical background behind key methods. - Presents computational theory alongside case studies to help readers understand the use of simulation in practice - Includes extensive examples of different types of simulation methods and approaches to result analysis - Provides an overview of the current academic frontier and research challenges, encouraging creativity and directing attention to current problems
Download or read book Molecular Modeling of Geochemical Reactions written by James D. Kubicki and published by John Wiley & Sons. This book was released on 2016-07-22 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.
Download or read book Process Modeling Simulation and Environmental Applications in Chemical Engineering written by Bharat A. Bhanvase and published by CRC Press. This book was released on 2016-10-14 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this valuable volume, new and original research on various topics on chemical engineering and technology is presented on modeling and simulation, material synthesis, wastewater treatment, analytical techniques, and microreactors. The research presented here can be applied to technology in food, paper and pulp, polymers, petrochemicals, surface coatings, oil technology aspects, among other uses. The book is divided into five sections: modeling and simulation environmental applications materials and applications processes and applications analytical methods Topics include: modeling and simulation of chemical processes process integration and intensification separation processes advances in unit operations and processes chemical reaction engineering fuel and energy advanced materials CFD and transport processes wastewater treatment The valuable research presented here will be of interest to researchers, scientists, industry practitioners, as well as upper-level students.
Download or read book Continuum Solvation Models in Chemical Physics written by Benedetta Mennucci and published by John Wiley & Sons. This book was released on 2008-02-28 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers the theory and applications of continuum solvation models. The main focus is on the quantum-mechanical version of these models, but classical approaches and combined or hybrid techniques are also discussed. Devoted to solvation models in which reviews of the theory, the computational implementation Solvation continuum models are treated using the different points of view from experts belonging to different research fields Can be read at two levels: one, more introductive, and the other, more detailed (and more technical), on specific physical and numerical aspects involved in each issue and/or application Possible limitations or incompleteness of models is pointed out with, if possible, indications of future developments Four-colour representation of the computational modeling throughout.
Download or read book Solvents and Solvent Effects in Organic Chemistry written by Christian Reichardt and published by John Wiley & Sons. This book was released on 2011-08-04 with total page 722 pages. Available in PDF, EPUB and Kindle. Book excerpt: Now in its 4th edition, this book remains the ultimate reference for all questions regarding solvents and solvent effects in organic chemistry. Retaining its proven concept, there is no other book which covers the subject in so much depth, the handbook is completely updated and contains 15% more content, including new chapters on "Solvents and Green chemistry", "Classification of Solvents by their Environmental Impact", and "Ionic Liquids". An essential part of every organic chemist's library.
Download or read book Physics Based and Data Driven Mulitiscale Modeling of the Structural Formation in Macromolecular Systems Band 25 written by Philipp Nicolas Depta and published by Cuvillier Verlag. This book was released on 2024-02-27 with total page 297 pages. Available in PDF, EPUB and Kindle. Book excerpt: In order to improve knowledge on macromolecular structural formation and self-assembly, this work proposes a physics-based and data-driven multiscale modeling framework capable of describing structural formation on micro-meter and milli-second scales near molecular-level precision. The framework abstracts macromolecules as anisotropic unit objects and models the interactions and environment using data-driven approaches. The models are parameterized in a bottom-up fashion and validated top-down by comparison with literature and collaborator data for self-assembly of three model system: alginate gelation, hepatitis B virus capsids, and the pyruvate dehydrogenase complex.
Download or read book Analyzing Environmental Policies for Chlorinated Solvents with a Model of Markets and Regulations written by David Pekelney and published by . This book was released on 1991 with total page 150 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Multiscale Modeling in Biomechanics and Mechanobiology written by Suvranu De and published by Springer. This book was released on 2014-10-10 with total page 287 pages. Available in PDF, EPUB and Kindle. Book excerpt: Presenting a state-of-the-art overview of theoretical and computational models that link characteristic biomechanical phenomena, this book provides guidelines and examples for creating multiscale models in representative systems and organisms. It develops the reader's understanding of and intuition for multiscale phenomena in biomechanics and mechanobiology, and introduces a mathematical framework and computational techniques paramount to creating predictive multiscale models. Biomechanics involves the study of the interactions of physical forces with biological systems at all scales – including molecular, cellular, tissue and organ scales. The emerging field of mechanobiology focuses on the way that cells produce and respond to mechanical forces – bridging the science of mechanics with the disciplines of genetics and molecular biology. Linking disparate spatial and temporal scales using computational techniques is emerging as a key concept in investigating some of the complex problems underlying these disciplines. Providing an invaluable field manual for graduate students and researchers of theoretical and computational modelling in biology, this book is also intended for readers interested in biomedical engineering, applied mechanics and mathematical biology.
Download or read book Complex Flavoproteins Dehydrogenases and Physical Methods written by and published by Walter de Gruyter. This book was released on 2013-08-01 with total page 452 pages. Available in PDF, EPUB and Kindle. Book excerpt: The dynamic field of flavin and flavoprotein biochemistry has seen rapid advancement in recent years. This comprehensive two volume set provides an overview of all aspects of contemporary research in this important class of enzymes. Topics treated include flavoproteins involved in energy generation, signal transduction and electron transfer (including respiration); oxygen activation by flavoproteins; the biology and biochemistry of complex flavoproteins; flavin and flavoprotein photochemistry/photophysics as well as biotechnological applications of flavoproteins. Recent developments in this field include new structures (including those of large membrane-integral electron transfer complexes containing FMN or FAD), elucidation of the role of flavoproteins in cell signalling pathways (including both phototaxis and the circadian cycle) and important new insights into the reaction mechanisms of flavin-containing enzymes. This volume focusing on complex flavoproteins and physical methods is an essential reference for all researchers in biochemistry, chemistry, photochemistry and photophysics working on flavoenzymes.
Download or read book Handbook of Environmental and Ecological Modeling written by Sven E. Jorgensen and published by CRC Press. This book was released on 2017-11-22 with total page 698 pages. Available in PDF, EPUB and Kindle. Book excerpt: With descriptions of hundreds of the most important environmental and ecological models, this handbook is a unique and practical reference source. The Handbook of Environmental and Ecological Modeling is ideal for those working in environmental modeling, including regulators and managers who wish to understand the models used to make assessments. Overviews of more than 360 models are easily accessed in this handbook, allowing readers to quickly locate information they need about models available in a given ecosystem. The material in the Handbook of Environmental and Ecological Modeling is logically arranged according to ecosystem. Each of the sixteen chapters of the handbook covers a particular ecosystem, and includes not only the descriptions of the models, but also an overview of the state-of-the-art in modeling for that particular ecosystem. A summary of the spectrum of available models is also provided in each chapter. The extensive table of contents and the easy-to-use index put materials immediately at your fingertips.
Download or read book Protein Simulations written by Valerie Daggett and published by Elsevier. This book was released on 2003-11-26 with total page 477 pages. Available in PDF, EPUB and Kindle. Book excerpt: Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function.* Force Fields* Ligand Binding* Protein Membrane Simulation* Enzyme Dynamics* Protein Folding and unfolding simulations
