Annual Reports in Computational Chemistry - 1st Edition - ISBN: 9780444533593, 9780080888675

Annual Reports in Computational Chemistry, Volume 5

1st Edition

Editors: Ralph Wheeler David Spellmeyer
Paperback ISBN: 9780444533593
eBook ISBN: 9780080888675
Imprint: Elsevier Science
Published Date: 7th October 2009
Page Count: 216
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Table of Contents

1. Free energies of lipid – lipid interactions in membranes

- W.F. Drew Bennett and D. Peter Tieleman

2. Quantifying uncertainty and sampling quality in biomolecular simulations

- Alan Grossfield and Daniel M. Zuckerman

 3. Methods for Monte Carlo simulations of biomacromolecules

- Andreas Vitalis, and Rohit V. Pappu

4. Accelerated Molecular Dynamics Methods: Introduction and Recent Developments

-D. Perez, B. P. Uberuaga, Y. Shim, J. G. Amar and A. F. Voter

5. Recent Advances on in silico ADME Modeling

-Junmei Wang and Tingjun Hou

6. Explicitly correlated coupled-cluster methods

- Toru Shiozaki∗ Edward F. Valeev∗ and So Hirata

7. The Density Matrix Renormalization Group in Quantum Chemistry

Garnet Kin-Lic Chan and Dominika Zgid

8. Electron Transfer in Gaseous Positively Charged Peptides - Relation to Mass Spectrometry

- Jack Simons


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 Science 2009
7th October 2009
Elsevier Science
Paperback ISBN:
eBook ISBN:

Ratings and Reviews

About the Editors

Ralph Wheeler Editor

Affiliations and Expertise

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

David Spellmeyer Editor

Affiliations and Expertise

Nodality, Inc., CA, USA