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Reviews in Computational Chemistry, Volume 6

Author : Kenny B. Lipkowitz

Publisher : John Wiley & Sons

Page : 502 pages

File Size : 37,99 MB

Release : 2009-09-22

Category : Science

ISBN : 0470126108

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Book Description

Volume 6 of the successful series 'Reviews in Computational Chemistry' contains articles of interest to pharmaceutical chemists, biological chemists, chemical engineers, inorganic and organometallic chemists, synthetic organic chemists, polymer chemists, and theoretical chemists. The series is designed to help the chemistry community keep current with the many new developments in computational techniques. The writing style is refreshingly pedagogical and non-mathematical, allowing students and researchers access to computational methods outside their immediate area of expertise.



Reviews in Computational Chemistry, Volume 31

Author : Abby L. Parrill

Publisher : John Wiley & Sons

Page : 368 pages

File Size : 36,59 MB

Release : 2018-11-06

Category : Science

ISBN : 1119518024

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Book Description

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 7

Author : Kenny B. Lipkowitz

Publisher : John Wiley & Sons

Page : 441 pages

File Size : 13,63 MB

Release : 2009-09-22

Category : Science

ISBN : 0470126116

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Book Description

This is the seventh volume in the successful series designed to help the chemistry community keep current with the many new developments in computational techniques. The writing style is refreshingly pedagogical and non-mathematical, allowing students and researchers access to computational methods outside their immediate area of expertise. Each invited author approaches a topic with the aim of helping the reader understand the material, solve problems, and locate key references quickly.



Reviews in Computational Chemistry

Author : Kenny B. Lipkowitz

Publisher : John Wiley & Sons

Page : 464 pages

File Size : 50,80 MB

Release : 2009-09-22

Category : Science

ISBN : 0470126175

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Book Description

THIS BOOK HAS SIX TUTORIALS AND REVIEWS WRITTEN BY INVITED EXPERTS. FIVE CHAPTERS TEACH TOPICS IN QUANTUM MECHANICS AND MOLECULAR SIMULATIONS. THE SIXTH CHAPTER EXPLAINS HOW PROGRAMS FOR CHEMICAL STRUCTURE DRAWING WORK. AN EDITORIAL DISCUSSES SOME OF THE MOST WELL-KNOWN PERSONAGES IN COMPUTATIONAL CHEMISTRY. FROM REVIEWS OF THE SERIES "Anyone who is doing or intends to do computational research on molecular structure and design should seriously consider purchasing this book for his or her personal library."-JOURNAL OF COMPUTATIONAL CHEMISTRY. "These reviews are becoming regarded as the standard reference among both specialists and novices in the expanding field of computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELLING. "[This book is] written for newcomers learning about molecular modeling techniques as well as for seasoned professionals who need to acquire expertise in areas outside their own."-JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCE.



Reviews in Computational Chemistry, Volume 25

Author : Kenny B. Lipkowitz

Publisher : John Wiley & Sons

Page : 450 pages

File Size : 36,28 MB

Release : 2007-11-02

Category : Science

ISBN : 0470189061

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Book Description

VOLUME 25 Reviews in Computational Chemistry Kenny B. Lipkowitz and Thomas R. Cundari This Volume, Like Those Prior To It, Features Pedagogically Driven Reviews By Experts In Various Fields Of Computational Chemistry. Volume 25 Contains: Eight Chapters Covering The Glass Transition In Polymer Melts, Atomistic Modeling Of Friction, The Computation Of Free Volume, Structural Order And Entropy Of Liquids And Glasses, The Reactivity Of Materials At Extreme Conditions, Magnetic Properties Of Transition Metal Clusters, Multiconfigurational Quantum Methods For The Treatment Of Heavy Metals, Recursive Solutions To Large Eigenvalue Problems, And The Development And Uses Of Artificial Intelligence In Chemistry. 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, Volume 23

Author : Kenny B. Lipkowitz

Publisher : John Wiley & Sons

Page : 518 pages

File Size : 27,44 MB

Release : 2007-02-26

Category : Science

ISBN : 0470116439

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Book Description

THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. Volume 23 COVERS LINEAR SCALING METHODS FOR QUANTUM CHEMISTRY, VARIATIONAL TRANSITION STATE THEORY, COARSE GRAIN MODELING OF POLYMERS, SUPPORT VECTOR MACHINES, CONICAL INTERSECTIONS, ANALYSIS OF INFORMATION CONTENT USING SHANNON ENTROPY, AND HISTORICAL INSIGHTS INTO HOW COMPUTING EVOLVED IN THE PHARMACEUTICAL INDUSTRY. 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, Volume 16

Author : Kenny B. Lipkowitz

Publisher : John Wiley & Sons

Page : 370 pages

File Size : 13,49 MB

Release : 2009-09-22

Category : Science

ISBN : 0470126213

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Book Description

Volume 16 Reviews In Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd The focus of this book is on methods useful in molecular design. Tutorials and reviews span (1) methods for designing compound libraries for combinatorial chemistry and high throughput screening, (2) the workings of artificial neural networks and their use in chemistry, (3) force field methods for modeling materials and designing new substances, and (4) free energy perturbation methods of practical usefulness in ligand design. From Reviews of the Series "This series spans all the subdisciplines in the field, from techniques to practical applications, and includes reviews from many of the acknowledged leaders in the field. the reviews cross many subdisciplines yet are both general enough to be of wide interest while including detailed information of use to workers in particular subdisciplines." -Journal of the American Chemical Society



Reviews in Computational Chemistry, Volume 29

Author : Abby L. Parrill

Publisher : John Wiley & Sons

Page : 581 pages

File Size : 10,39 MB

Release : 2016-03-09

Category : Science

ISBN : 1119157552

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Book Description

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 29 include: Noncovalent Interactions in Density-Functional Theory Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist Machine Learning in Materials Science: Recent Progress and Emerging Applications Discovering New Materials via a priori Crystal Structure Prediction Introduction to Maximally Localized Wannier Functions Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding



Reviews in Computational Chemistry, Volume 18

Author : Kenny B. Lipkowitz

Publisher : John Wiley & Sons

Page : 384 pages

File Size : 42,56 MB

Release : 2003-04-14

Category : Science

ISBN : 0471461423

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Book Description

Seit vielen Jahren praxisbewährt! Auch dieser 18. Band der Reihe Reviews in Computational Chemistry gibt Studenten und Forschern einen Einblick in Rechenverfahren, die sie anwenden wollen, ohne daß die theoretischen Grundlagen zu ihrem Arbeitsgebiet gehören. Das methodische Spektrum umfaßt Molecular Modeling, Quantenchemie, CAMD, QSAR, Molekülmechanik und -dynamik. Mit einem Autoren- und einem Stichwortverzeichnis sowie einer ausführlichen Softwareliste, die Hunderte von Programmen, Dienstleistungen und Anbietern umfaßt.



Frontiers in Computational Chemistry: Volume 6

Author : Zaheer Ul-Haq

Publisher : Bentham Science Publishers

Page : 310 pages

File Size : 20,42 MB

Release : 2022-09-08

Category : Science

ISBN : 9815036858

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Book Description

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The sixth volume of this series features these six different perspectives on the application of computational chemistry in rational drug design: 1. Computer-aided molecular design in computational chemistry 2. The role of ensemble conformational sampling using molecular docking & dynamics in drug discovery 3. Molecular dynamics applied to discover antiviral agents 4. Pharmacophore modeling approach in drug discovery against the tropical infectious disease malaria 5. Advances in computational network pharmacology for Traditional Chinese Medicine (TCM) research 6. Progress in electronic-structure based computational methods: from small molecules to large molecular systems of biological significance