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Annual Reports in Computational Chemistry - 1st Edition - ISBN: 9780444535528, 9780444535535

Annual Reports in Computational Chemistry, Volume 6

1st Edition

Editors: Ralph Wheeler David Spellmeyer
Paperback ISBN: 9780444535528
eBook ISBN: 9780444535535
Imprint: Elsevier
Published Date: 23rd August 2010
Page Count: 344
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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


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


No. of pages:
© Elsevier 2010
23rd August 2010
Paperback ISBN:
eBook ISBN:

Ratings and Reviews

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