Modeling Solvent Environments
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Modeling Solvent Environments
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Author : Michael Feig
language : en
Publisher: John Wiley & Sons
Release Date : 2009-12-09
Modeling Solvent Environments written by Michael Feig and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-12-09 with Science categories.
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.
Molecular Modeling
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Author : Hans-Dieter Höltje
language : en
Publisher: John Wiley & Sons
Release Date : 2008-07-11
Molecular Modeling written by Hans-Dieter Höltje and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-07-11 with Science categories.
Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!
Continuum Solvation Models In Chemical Physics
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Author : Benedetta Mennucci
language : en
Publisher: John Wiley & Sons
Release Date : 2008-02-28
Continuum Solvation Models In Chemical Physics written by Benedetta Mennucci and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-02-28 with Science categories.
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.
Molecular Modeling Of Geochemical Reactions
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Author : James D. Kubicki
language : en
Publisher: John Wiley & Sons
Release Date : 2016-07-22
Molecular Modeling Of Geochemical Reactions written by James D. Kubicki and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-07-22 with Science categories.
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.
Combining Simulations Theory And Experiments Into Multiscale Models Of Biological Events
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Author : Fabio Trovato
language : en
Publisher: Frontiers Media SA
Release Date : 2022-01-11
Combining Simulations Theory And Experiments Into Multiscale Models Of Biological Events written by Fabio Trovato and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-01-11 with Science categories.
Organic Synthesis Natural Products Isolation Drug Design Industry And The Environment
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Author : Chhanda Mukhopadhyay
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2023-07-04
Organic Synthesis Natural Products Isolation Drug Design Industry And The Environment written by Chhanda Mukhopadhyay and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-04 with Science categories.
Over the years, applications of various non-conventional solvents diversified in various fields such as organic synthesis, natural products, drug design, pharmaceuticals, dyes and agrochemical industries. This book consists of nine chapters, which present recent advances and applications of various non-conventional solvents in organic transformations, drug design and bioremediation. Environmental impacts of non-conventional solvents and comparison between traditional solvents and non-conventional solvents are also discussed in this book.
Modelling Molecular Structure And Reactivity In Biological Systems
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Author : Kevin Naidoo
language : en
Publisher: Royal Society of Chemistry
Release Date : 2007-10-31
Modelling Molecular Structure And Reactivity In Biological Systems written by Kevin Naidoo and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-10-31 with Science categories.
Computational and theoretical tools for understanding biological processes at the molecular level is an exciting and innovative area of science. Using these methods to study the structure, dynamics and reactivity of biomacromolecules in solution, computational chemistry is becoming an essential tool, complementing the more traditional methods for structure and reactivity determination. Modelling Molecular Structure and Reactivity in Biological Systems covers three main areas in computational chemistry; structure (conformational and electronic), reactivity and design. Initial sections focus on the link between computational and spectroscopic methods in the investigation of electronic structure. The use of Free Energy calculations for the elucidation of reaction mechanisms in enzymatic systems is also discussed. Subsequent sections focus on drug design and the use of database methods to determine ADME (absorption, distribution, metabolism, excretion) properties. This book provides a complete reference on state of the art computational chemistry practised on biological systems. It is ideal for researchers in the field of computational chemistry interested in its application to biological systems.
Encyclopedia Of Environmental Control Technology Volume 7
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Author : Paul Cheremisinoff
language : en
Publisher: Elsevier
Release Date : 1994-11-28
Encyclopedia Of Environmental Control Technology Volume 7 written by Paul Cheremisinoff and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994-11-28 with Science categories.
This volume focuses on the effects of various toxic agents on human health. It covers advances in research, testing, remediation, and removal methods.
Mixed Valence Systems
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Author : Yu-Wu Zhong
language : en
Publisher: John Wiley & Sons
Release Date : 2023-03-13
Mixed Valence Systems written by Yu-Wu Zhong and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-03-13 with Science categories.
Mixed-Valence Systems Comprehensive overview on the advanced development of mixed-valence chemistry Mixed-Valence Systems: Fundamentals, Synthesis, Electron Transfer, and Applications covers all topics related to the theory and experimental results of mixed-valence systems, including the design, synthesis, and applications of mixed-valence compounds containing inorganic, organometallic and organic redox-active centers. The text also covers the recent advances in mixed-valence chemistry, including the development of new mixed-valence systems, transition of mixed valency, better understanding of the spectral characteristics of intervalence charge transfer, and controllable electron transfer related to molecular electronics. In Mixed-Valence Systems, readers can expect to find detailed information on sample topics such as: Characterization and evaluation of mixed-valence systems, electron paramagnetic resonance spectroscopy, and electrochemical methods Optical analysis, important issues in mixed-valence chemistry, transition of mixed valency from localized to delocalized, and solvent control of electron transfer Theoretical background, potential energy surfaces from classical two-state model, and quantum description of the potential energy surfaces Reorganization energies, electronic coupling matrix element and the transition moments, generalized Mulliken–Hush theory, and analysis of the band shape of intervalence charge transfer Strengthening the relationship of mixed-valence electron transfer and molecular electronics, Mixed-Valence Systems is of immense value to researchers and professionals working in the field of electron transfer, molecular electronics, and optoelectronics.
Protein Simulations
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Author : Valerie Daggett
language : en
Publisher: Elsevier
Release Date : 2003-11-26
Protein Simulations written by Valerie Daggett and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-11-26 with Medical categories.
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