Annual Reports in Computational Chemistry book cover

Annual Reports in Computational Chemistry

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.

Researchers and students interested in computational chemistry

Paperback, 344 Pages

Published: August 2010

Imprint: Elsevier

ISBN: 978-0-444-53552-8


  • Section A

    1. Advancements in Molecular Dynamics Simulations of Biomolecules on Graphical Processing Units
    2. Dong Xu, Mark J. Williamson, Ross C. Walker

    3. Quantum Chemistry on Graphics Processing Units
    4. Andreas W. Gotz, Thorsten Wole, Ross C. Walker

    5. Computing Free-Energy Profiles using Multidimensional Potentials of Mean Force and Polynomial Quadrature Methods
    6. Jonah Z. Vilseck and Orlando Acevedo

    7. QM/MM Alchemical Free Energy Simulations: Challenges and Recent Developments
    8. Wei Yang, Qiang Cui, Donghong Min, and Hongzhi Li

      Section B

    9. Deciphering Structural Fingerprints for Metalloproteins with Quantum Chemical Calculations
    10. Yan Ling and Yong Zhang

    11. Ab initio Electron Propagator Methods:Applications to Fullerenes and Nucleic Acid Fragments
    12. Viatcheslav G. Zakrzewski, Olga Dolgounitcheva, Alexander V. Zakjevskii and J. V. Ortiz

      Section C

    13. Using Density Functional Theory methods for modeling induction and dispersion interactions in ligand-protein complexes
    14. Hunter Utkov, Maura Livengood, and Mauricio Cafiero

    15. Theoretical Calculations of Acid Dissociation Constants: A Review Article
    16. Kristin S. Alongi and George C. Shields

    17. Antibiotics Targeting the Ribosome: Structure Based Design and the Nobel Prize
    18. Edward C. Sherer

      Section D

    19. Insights into the role of conformational transitions and metal ion binding in RNA catalysis from molecular simulations
    20. Tai-Sung Lee, George M. Giambasu, Darrin M. York

    21. Atomistic Modeling of Solid Oxide Fuel Cells

    C. Heath Turner, Xian Wang, Kah Chun Lau, Wei An, and Brett I. Dunlap

    Section E

    1. Modelling signalling processes across cellular membranes using a mesoscopic approach
    2. George Khelashvili and Daniel Harries

    3. Folding of conjugated proteins

    Dalit Shental-Bechor, Oshrit Arviv, Tzachi Hagai, and Yaakov Levy

    Section F

    1. Mean-force scoring functions for protein-ligand binding

    Sheng-You Huang and Xiaoqin Zou


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