Reviews in Computational Chemistry, Volume 16


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




Annual Reports in Computational Chemistry


Book Description

Annual Reports in Computational Chemistry provides 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. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Quantum chemistry - Molecular mechanics - Force fields - Chemical education and applications in academic and industrial settings




Reviews in Computational Chemistry, Volume 31


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 17


Book Description

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




Reviews in Computational Chemistry, Volume 18


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.




Reviews in Computational Chemistry, Volume 22


Book Description

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 25


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 21


Book Description

REVIEWS IN COMPUTATIONAL CHEMISTRY Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. TOPICS COVERED IN Volume 21 iNCLUDE AB INITIO QUANTUM SIMULATION IN SOLID STATE CHEMISTRY; MOLECULAR QUANTUM SIMILARITY; ENUMERATING MOLECULES; VARIABLE SELECTION; BIOMOLECULAR APPLICATIONS OF POISSON-BOLTZMANN METHODS; AND DATA SOURCES AND COMPUTATIONAL APPROACHES FOR GENERATING MODELS OF GENE REGULATORY NETWORKS. 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


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




Computational Chemistry Using the PC


Book Description

Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.