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


Description

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

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

Readership

Researchers and students interested in computational chemistry


Details

No. of pages:
216
Language:
English
Copyright:
© Elsevier Science 2009
Published:
Imprint:
Elsevier Science
eBook ISBN:
9780080888675
Paperback ISBN:
9780444533593

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