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
  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


No. of pages:
© 2010
eBook ISBN:
Print ISBN:

About the editors

Ralph Wheeler

Affiliations and Expertise

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

David Spellmeyer

Affiliations and Expertise

Nodality, Inc., CA, USA