Computer Modeling Of Chemical Reactions In Enzymes And Solutions
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Computer Modeling Of Chemical Reactions In Enzymes And Solutions
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Author : Arieh Warshel
language : en
Publisher: John Wiley & Sons
Release Date : 1997-03-28
Computer Modeling Of Chemical Reactions In Enzymes And Solutions written by Arieh Warshel 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 1997-03-28 with Science categories.
This practical reference explores computer modeling of enzyme reations--techniques that help chemists, biochemists and pharmaceutical researchers understand drug and enzyme action.
Computer Modeling Of Chemical Reactions In Enzymes And Solutions
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Author : Arieh Warshel
language : en
Publisher: Wiley-Interscience
Release Date : 1991-11-29
Computer Modeling Of Chemical Reactions In Enzymes And Solutions written by Arieh Warshel and has been published by Wiley-Interscience this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991-11-29 with Computers categories.
This practical reference explores computer modeling of enzyme reations--techniques that help chemists, biochemists and pharmaceutical researchers understand drug and enzyme action.
Chemical Modelling
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Author : Alan Hinchliffe
language : en
Publisher: Royal Society of Chemistry
Release Date : 2006
Chemical Modelling written by Alan Hinchliffe 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 2006 with Reference categories.
Critical literature reviews of molecular modelling, both theoretical and applied.
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
Molecular Mechanics Across Chemistry
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Author : Anthony K. Rappé
language : en
Publisher: University Science Books
Release Date : 1997-05-07
Molecular Mechanics Across Chemistry written by Anthony K. Rappé and has been published by University Science Books this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-05-07 with Science categories.
The remarkable breadth of modern molecular mechanics is covered in this textbook, developed for an undergraduate or first-time course on molecular mechanics. With applications ranging from drug design to homogeneous transition metal catalysis, the book implements a case-study approach designed to give readers exposure to the relevance and utility of molecular mechanics, as well as the opportunity to study a particular problem and its solution in depth.
Physical Chemistry For The Biological Sciences
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Author : Gordon G. Hammes
language : en
Publisher: John Wiley & Sons
Release Date : 2015-04-10
Physical Chemistry For The Biological Sciences written by Gordon G. Hammes 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 2015-04-10 with Science categories.
This book provides an introduction to physical chemistry that is directed toward applications to the biological sciences. Advanced mathematics is not required. This book can be used for either a one semester or two semester course, and as a reference volume by students and faculty in the biological sciences.
Computational Chemistry
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Author : Jerzy Leszczynski
language : en
Publisher: World Scientific
Release Date : 2000
Computational Chemistry written by Jerzy Leszczynski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with Science categories.
This volume comprises six chapters which explore the development and applications of the methods of computational chemistry. The first chapter is on new developments in coupled-cluster (CC) theory. The homotopy method is used to obtain complete sets of solutions of nonlinear CC equations. The correspondence between multiple solutions to the CCSD, CCSDT, and full CI equations is established, and the applications of the new approach in modeling molecular systems are discussed. The second chapter reviews the computational theory for the time-dependent calculations of a solution to the Schrodinger equation for two electrons and focuses on the development of propagators to the solution. The next chapter features a discussion on a new self-consistent field for molecular interactions (SCF-MI) scheme for modifying Roothaan equations in order to avoid basis set superposition errors (BSSE). This method is especially suitable for computations of intermolecular interactions. Details of the theory, alongwith examples of applications to nucleic acid base pair complexes, are given. This chapter is well complemented by the following chapter, which reports the current status of computational studies of aromatic stacking and hydrogen bonding interactions among nucleic acid bases. The next chapter reveals the possibility of calculating the kinetics of chemical reactions in biological systems from the first principles. The last chapter reviews the results of rigorous ab initio studies of the series of derivatives of methane, silane, and germane. The presented molecular and vibrational parameters complement experimental data for these systems. In addition, the theoretical approach allows the predictionof the effects of halogeno-substitutions on their structures and properties.
Reviews In Computational Chemistry Volume 17
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2003-05-08
Reviews In Computational Chemistry Volume 17 written by Kenny B. Lipkowitz 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 2003-05-08 with Science categories.
Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Quantum Tunnelling In Enzyme Catalysed Reactions
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Author : Rudolf K. Allemann
language : en
Publisher: Royal Society of Chemistry
Release Date : 2009
Quantum Tunnelling In Enzyme Catalysed Reactions written by Rudolf K. Allemann 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 2009 with Science categories.
In recent years, there has been an explosion in knowledge and research associated with the field of enzyme catalysis and H-tunneling. Rich in its breath and depth, this introduction to modern theories and methods of study is suitable for experienced researchers those new to the subject. Edited by two leading experts, and bringing together the foremost practitioners in the field, this up-to-date account of a rapidly developing field sits at the interface between biology, chemistry and physics. It covers computational, kinetic and structural analysis of tunnelling and the synergy in combining these methods (with a major focus on H-tunneling reactions in enzyme systems). The book starts with a brief overview of proton and electron transfer history by Nobel Laureate, Rudolph A. Marcus. The reader is then guided through chapters covering almost every aspect of reactions in enzyme catalysis ranging from descriptions of the relevant quantum theory and quantum/classical theoretical methodology to the description of experimental results. The theoretical interpretation of these large systems includes both quantum mechanical and statistical mechanical computations, as well as simple more approximate models. Most of the chapters focus on enzymatic catalysis of hydride, proton and H" transfer, an example of the latter being proton coupled electron transfer. There is also a chapter on electron transfer in proteins. This is timely since the theoretical framework developed fifty years ago for treating electron transfers has now been adapted to H-transfers and electron transfers in proteins. Accessible in style, this book is suitable for a wide audience but will be particularly useful to advanced level undergraduates, postgraduates and early postdoctoral workers.
Computational Medicinal Chemistry For Drug Discovery
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Author : Patrick Bultinck
language : en
Publisher: CRC Press
Release Date : 2003-12-17
Computational Medicinal Chemistry For Drug Discovery written by Patrick Bultinck and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-12-17 with Science categories.
Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands in its selection and authoritative treatment of topics. The book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.