Reviews In Computational Chemistry

Reviews in Computational Chemistry PDF
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0470126086
Size: 27.64 MB
Format: PDF, Kindle
Category : Science
Languages : en
Pages : 300
View: 5448

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This volume in the series brings together reknowned experts in the field to present the reader with an account of the latest developments in quantum mechanics, molecular dynamics, and the teaching of computational chemistry. There are so many developments in the field of computational chemistry that it is difficult to keep track of them. The series was established to review the high volume of developments in the field. Rather than create a traditional article, each author approaches a topic to enable the reader to understand and solve problems and locate key references quickly. Each article has tutorial value. An updated compendium of software for molecular modeling appears as an appendix as in previous volumes. To the editors' knowledge, this is the most complete listing of sources of software for computational chemistry anywhere.

Reviews In Computational Chemistry

Reviews in Computational Chemistry PDF
Author: Abby L. Parrill
Publisher: John Wiley & Sons
ISBN: 1119355435
Size: 74.17 MB
Format: PDF, ePub
Category : Science
Languages : en
Pages : 388
View: 7052

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The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling. • Provides background and theory, strategies for using the methods correctly, pitfalls to avoid, applications, and references • Contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful • Includes detailed indices on each volume help the reader to quickly discover particular topics • Uses a tutorial manner and non-mathematical style, allowing students and researchers to access computational methods outside their immediate area of expertise

Reviews In Computational Chemistry

Reviews in Computational Chemistry PDF
Author: Abby L. Parrill
Publisher: Wiley
ISBN: 1119518024
Size: 60.22 MB
Format: PDF, ePub
Category : Science
Languages : en
Pages : 368
View: 6884

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The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics

Reviews In Computational Chemistry Bundle

Reviews in Computational Chemistry Bundle PDF
Author: Lipkowitz
Publisher: Wiley-VCH
ISBN: 9780470387894
Size: 46.22 MB
Format: PDF, ePub
Category : Chemistry
Languages : en
Pages : 3580
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"Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry" Journal of Molecular Graphics and Modeling Reviews in Computational Chemistry provides an ideal one-stop resource for researchers from all chemical and biochemical disciplines. Covering all areas of computational chemistry from chemoinformatics to molecular modeling, this series gives researchers a review of key developments including a historic picture of research with the access to the early volumes.

Annual Reports In Computational Chemistry

Annual Reports in Computational Chemistry PDF
Author: David C. Spellmeyer
Publisher: Elsevier
ISBN: 9780080460307
Size: 59.89 MB
Format: PDF, ePub, Docs
Category : Science
Languages : en
Pages : 263
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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 * The topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Annual Reports In Computational Chemistry

Annual Reports in Computational Chemistry PDF
Author: Ralph A. Wheeler
Publisher: Elsevier
ISBN: 0444535527
Size: 70.43 MB
Format: PDF, Kindle
Category : Science
Languages : en
Pages : 324
View: 559

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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

Computational Chemistry

Computational Chemistry PDF
Author: Jerzy Leszczynski
Publisher: World Scientific
ISBN: 9810243715
Size: 33.15 MB
Format: PDF, Docs
Category : Science
Languages : en
Pages : 325
View: 3849

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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.

Essentials Of Computational Chemistry

Essentials of Computational Chemistry PDF
Author: Christopher J. Cramer
Publisher: John Wiley & Sons
ISBN: 1118712277
Size: 57.62 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : en
Pages : 624
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Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

Introduction To Computational Chemistry

Introduction to Computational Chemistry PDF
Author: Frank Jensen
Publisher: John Wiley & Sons
ISBN: 1118825993
Size: 60.26 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : en
Pages : 660
View: 4043

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Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3

Textbook Of Drug Design And Discovery Third Edition

Textbook of Drug Design and Discovery  Third Edition PDF
Author: Tommy Liljefors
Publisher: CRC Press
ISBN: 9780415282888
Size: 68.65 MB
Format: PDF, Mobi
Category : Medical
Languages : en
Pages : 592
View: 1854

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Building on the success of the previous editions, Textbook of Drug Design and Discovery has been thoroughly revised and updated to provide a complete source of information on all facets of drug design and discovery for students of chemistry, pharmacy, pharmacology, biochemistry, and medicine. The book follows drug design from the initial lead identification through optimization and structure-activity relationship with reference to the final processes of clinical evaluation and registration. Chapters investigate the design of enzyme inhibitors and drugs for particular cellular targets such as ion channels and receptors, and also explore specific classes of drug such as peptidomimetics, antivirals and anticancer agents. The use of gene technology in pharmaceutical research, computer modeling techniques, and combinatorial approaches are also included.

Free Energy Calculations In Rational Drug Design

Free Energy Calculations in Rational Drug Design PDF
Author: M. Rami Reddy
Publisher: Springer Science & Business Media
ISBN: 9780306466762
Size: 24.16 MB
Format: PDF
Category : Mathematics
Languages : en
Pages : 384
View: 1570

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Free energy calculations represent the most accurate computational method available for predicting enzyme inhibitor binding affinities. Advances in computer power in the 1990s enabled the practical application of these calculations in rationale drug design. This book represents the first comprehensive review of this growing area of research and covers the basic theory underlying the method, numerous state of the art strategies designed to improve throughput and dozen examples wherein free energy calculations were used to design and evaluate potential drug candidates.

Computational Chemistry

Computational Chemistry PDF
Author:
Publisher: Academic Press
ISBN: 0128157291
Size: 51.79 MB
Format: PDF, ePub
Category : Science
Languages : en
Pages : 558
View: 7192

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Computational Chemistry, Volume 73, the latest release in the Advances in Inorganic Chemistry series, presents timely and informative summaries on current progress in a variety of subject areas. This acclaimed serial features reviews written by experts in the field, serving as an indispensable reference to advanced researchers that empowers readers to pursue new developments in each field. Users will find this to be a comprehensive overview of recent findings and trends from the last decade that covers various kinds of inorganic topics, from theoretical oriented supramolecular chemistry, to the quest for accurate calculations of spin states in transition metals. Features comprehensive reviews on the latest developments in computational studies in inorganic chemistry Includes contributions from leading experts in the field of inorganic reaction mechanisms Serves as an indispensable reference to advanced researchers in many related fields