Modeling Solvent Environments PDF Download
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| Author | : Michael Feig |
| Publisher | : John Wiley & Sons |
| Total Pages | : 334 |
| Release | : 2009-12-09 |
| Genre | : Science |
| ISBN | : 3527629262 |
Download Modeling Solvent Environments Book in PDF, ePub and Kindle
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.
| Author | : Giovanni Salvi |
| Publisher | : |
| Total Pages | : 111 |
| Release | : 2004 |
| Genre | : |
| ISBN | : |
Download Explicit Solvent Effects on Protein Physics - Modeling Lattice Proteins in Aqueous Environments Book in PDF, ePub and Kindle
| Author | : Andrew Gamble |
| Publisher | : Springer |
| Total Pages | : 332 |
| Release | : 2014-11-13 |
| Genre | : Science |
| ISBN | : 3319099760 |
Download Protein Modelling Book in PDF, ePub and Kindle
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.
| Author | : Ralph A. Wheeler |
| Publisher | : Elsevier |
| Total Pages | : 271 |
| Release | : 2008-10-30 |
| Genre | : Science |
| ISBN | : 0080932789 |
Download Annual Reports in Computational Chemistry Book in PDF, ePub and Kindle
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
| Author | : Jianzhong Wu |
| Publisher | : Springer |
| Total Pages | : 331 |
| Release | : 2016-12-17 |
| Genre | : Science |
| ISBN | : 9811025029 |
Download Variational Methods in Molecular Modeling Book in PDF, ePub and Kindle
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.
| Author | : Bharat A. Bhanvase |
| Publisher | : CRC Press |
| Total Pages | : 370 |
| Release | : 2016-10-14 |
| Genre | : Science |
| ISBN | : 1315342227 |
Download Process Modeling, Simulation, and Environmental Applications in Chemical Engineering Book in PDF, ePub and Kindle
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.
| Author | : Lucia Banci |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 471 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 9401151717 |
Download Molecular Modeling and Dynamics of Bioinorganic Systems Book in PDF, ePub and Kindle
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.
| Author | : Guohui Li |
| Publisher | : Elsevier |
| Total Pages | : 399 |
| Release | : 2024-03-28 |
| Genre | : Science |
| ISBN | : 0323959180 |
Download Chemical Theory and Multiscale Simulation in Biomolecules Book in PDF, ePub and Kindle
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
| Author | : James D. Kubicki |
| Publisher | : John Wiley & Sons |
| Total Pages | : 440 |
| Release | : 2016-07-22 |
| Genre | : Science |
| ISBN | : 1118845161 |
Download Molecular Modeling of Geochemical Reactions Book in PDF, ePub and Kindle
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.
| Author | : Benedetta Mennucci |
| Publisher | : John Wiley & Sons |
| Total Pages | : 636 |
| Release | : 2008-02-28 |
| Genre | : Science |
| ISBN | : 9780470515228 |
Download Continuum Solvation Models in Chemical Physics Book in PDF, ePub and Kindle
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.
