Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry

1st Edition - August 23, 2010

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  • Editors: Ralph Wheeler, David Spellmeyer
  • eBook ISBN: 9780444535535

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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.

Key Features

  • 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


Researchers and students interested in computational chemistry

Table of Contents

  • Section A
    1. Advancements in Molecular Dynamics Simulations of Biomolecules on Graphical Processing Units
    Dong Xu, Mark J. Williamson, Ross C. Walker
    2. Quantum Chemistry on Graphics Processing Units
    Andreas W. Gotz, Thorsten Wole, Ross C. Walker
    3. Computing Free-Energy Profiles using Multidimensional Potentials of Mean Force and Polynomial Quadrature Methods
    Jonah Z. Vilseck and Orlando Acevedo
    4. QM/MM Alchemical Free Energy Simulations: Challenges and Recent Developments
    Wei Yang, Qiang Cui, Donghong Min, and Hongzhi Li

    Section B
    5. Deciphering Structural Fingerprints for Metalloproteins with Quantum Chemical Calculations
    Yan Ling and Yong Zhang
    6. Ab initio Electron Propagator Methods:Applications to Fullerenes and Nucleic Acid Fragments
    Viatcheslav G. Zakrzewski, Olga Dolgounitcheva, Alexander V. Zakjevskii and J. V. Ortiz

    Section C
    7. Using Density Functional Theory methods for modeling induction and dispersion interactions in ligand-protein complexes
    Hunter Utkov, Maura Livengood, and Mauricio Cafiero
    8. Theoretical Calculations of Acid Dissociation Constants: A Review Article
    Kristin S. Alongi and George C. Shields
    9. Antibiotics Targeting the Ribosome: Structure Based Design and the Nobel Prize
    Edward C. Sherer

    Section D
    10. Insights into the role of conformational transitions and metal ion binding in RNA catalysis from molecular simulations
    Tai-Sung Lee, George M. Giambasu, Darrin M. York
    11. Atomistic Modeling of Solid Oxide Fuel Cells
    C. Heath Turner, Xian Wang, Kah Chun Lau, Wei An, and Brett I. Dunlap

    Section E
    12. Modelling signalling processes across cellular membranes using a mesoscopic approach
    George Khelashvili and Daniel Harries
    13. Folding of conjugated proteins
    Dalit Shental-Bechor, Oshrit Arviv, Tzachi Hagai, and Yaakov Levy

    Section F
    14. Mean-force scoring functions for protein-ligand binding
    Sheng-You Huang and Xiaoqin Zou

Product details

  • No. of pages: 344
  • Language: English
  • Copyright: © Elsevier 2010
  • Published: August 23, 2010
  • Imprint: Elsevier
  • eBook ISBN: 9780444535535

About the Editors

Ralph Wheeler

Affiliations and Expertise

Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA

David Spellmeyer

David Spellmeyer, PhD is an Advisor to startup and early venture companies providing technical and scientific guidance on overcoming technological, scientific and business development challenges. He brings broad business and technical expertise from companies both large (IBM, DuPont) and small (Chiron, CombiChem, Signature BioScience, Nodality). David has been involved in the development of advanced functional assays such as Nodality’s Single Cell Network Profiling (SCNP) and Signature’s label-free molecular and cellular screening systems. He has extensive experience in the management and analysis of high dimensional data (combinatorial chemistry and SCNP). He has worked closely with business development teams in establishing over 20 non-dilutive strategic corporate partnerships, 4 mergers and acquisitions, several rounds of venture financing, and two joint ventures. David received his Ph.D. in theoretical organic chemistry from UCLA. He completed his post-doctoral training in pharmaceutical chemistry at UCSF, where he remains an active Adjunct Associate Professor.

Affiliations and Expertise

Nodality, Inc., CA, USA

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