Reviews in Computational Chemistry, Volume 31

Reviews in Computational Chemistry, Volume 31

Author: Abby L. Parrill

Publisher: John Wiley & Sons

ISBN: 9781119518020

Category: Science

Page: 368

View: 503

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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, Volume 28

Reviews in Computational Chemistry, Volume 28

Author: Abby L. Parrill

Publisher: John Wiley & Sons

ISBN: 9781118407776

Category: Science

Page: 570

View: 429

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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 around 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 28 include: Free-energy Calculations with Metadynamics Polarizable Force Fields for Biomolecular Modeling Modeling Protein Folding Pathways Assessing Structural Predictions of Protein-Protein Recognition Kinetic Monte Carlo Simulation of Electrochemical Systems Reactivity and Dynamics at Liquid Interfaces

Reviews in Computational Chemistry

Reviews in Computational Chemistry

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

ISBN: 9780470126127

Category: Science

Page: 346

View: 695

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Not only a major reference work for sale to the library market, this series is now receiving an increase in purchases by individuals. This increase is due to the explosive growth in the use of computational chemistry throughout many scientific disciplines As each volume does not follow a singular theme, the table of contents is a vital tool in the defining the areas examined by a volume The series 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 Detailed author and subject indices on each volume help the reader to quickly discover particular topics Uniting the most respected authors in their fields, the series is designed to help the reader stay abreast of the many new developments in computational techniques The chapters are approached in a tutorial manner and wirtten in a non-mathematical style allowing students and researches to access computational methods outside their immediate area of expertise

Reviews in Computational Chemistry

Reviews in Computational Chemistry

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

ISBN: 9780471678847

Category: Science

Page: 488

View: 503

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THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTSIN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. TOPICS COVERED INVOLUME 20 INCLUDE VALENCE THEORY, ITS HISTORY, FUNDAMENTALS, ANDAPPLICATIONS; MODELING OF SPIN-FORBIDDEN REACTIONS; CALCULATION OFTHE ELECTRONIC SPECTRA OF LARGE MOLECULES; SIMULATING CHEMICALWAVES AND PATTERNS; FUZZY SOFT-COMPUTING METHODS AND THEIRAPPLICATIONS IN CHEMISTRY; AND DEVELOPMENT OF COMPUTATIONAL MODELSFOR ENZYMES, TRANSPORTERS, CHANNELS, AND RECEPTORS RELEVANT TOADME/TOX. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuablereference to methods and techniques in computationalchemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELING "One cannot generally do better than to try to find an appropriatearticle in the highly successful Reviews in ComputationalChemistry. The basic philosophy of the editors seems to be to helpthe authors produce chapters that are complete, accurate, clear,and accessible to experimentalists (in particular) and othernonspecialists (in general)." -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reviews in Computational Chemistry

Reviews in Computational Chemistry

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

ISBN: 9780471458814

Category: Science

Page: 432

View: 132

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Computational chemistry is increasingly used in most areas ofmolecular science including organic, inorganic, medicinal,biological, physical, and analytical chemistry. Researchers inthese fields who do molecular modelling need to understand and staycurrent with recent developments. This volume, like those prior toit, features chapters by experts in various fields of computationalchemistry. Two chapters focus on molecular docking, one of whichrelates to drug discovery and cheminformatics and the other toproteomics. In addition, this volume contains tutorials onspin-orbit coupling and cellular automata modeling, as well as anextensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistryremains the most valuable reference to methods and techniques incomputational chemistry."—JOURNAL OF MOLECULAR GRAPHICS ANDMODELLING "One cannot generally do better than to try to find anappropriate article in the highly successful Reviews inComputational Chemistry. The basic philosophy of the editors seemsto 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 THEAMERICAN CHEMICAL SOCIETY

Reviews in Computational Chemistry

Reviews in Computational Chemistry

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

ISBN: 9780471461425

Category: Science

Page: 384

View: 804

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This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics covered in Volume 18 include molecular modeling, computer-assisted molecular design (camd), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (qsar).

Reviews in Computational Chemistry

Reviews in Computational Chemistry

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

ISBN: 0470890894

Category: Science

Page: 400

View: 194

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This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline. 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

Reviews in Computational Chemistry

Reviews in Computational Chemistry

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

ISBN: 9780470126059

Category: Science

Page: 440

View: 722

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This book is an account of current developments in computational chemistry, a new multidisciplinary area of research. Experts in computational chemistry, the editors use and develop techniques for computer-assisted molecular design. The core of the text itself deals with techniques for computer-assisted molecular design. The book is suitable for both beginners and experts. In addition, protocols and software for molecular recognition and the relationship between structure and biological activity of drug molecules are discussed in detail. Each chapter includes a mini-tutorial, as well as discussion of advanced topics. Special Feature: The appendix to this book contains an extensive list of available software for molecular modeling.

Reviews in Computational Chemistry

Reviews in Computational Chemistry

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

ISBN: 9780470126080

Category: Science

Page: 300

View: 328

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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

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

ISBN: 9780470126066

Category: Science

Page: 544

View: 656

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This second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and quantitative structure-activity relationships (QSAR) using topological and electronic descriptors. A compendium of molecular modeling software will help users select the computational tools they need. Each chapter in 'Reviews in Computational Chemistry' serves as a brief tutorial for organic, physical, pharmaceutical, and biological chemists new to the field. Practitioners will be interested in the recent advances.

Reviews in Computational Chemistry

Reviews in Computational Chemistry

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

ISBN: 9780470126097

Category: Science

Page: 458

View: 113

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This series is reviewing advances in the rapidly growing and evolving field of computational chemistry. It was established to keep track of the many new developments and is therefore providing a valuable service to the scientific community.

Reviews in Computational Chemistry, Volume 30

Reviews in Computational Chemistry, Volume 30

Author: Abby L. Parrill

Publisher: John Wiley & Sons

ISBN: 9781119355434

Category: Science

Page: 404

View: 564

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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