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

Annual Reports in Computational Chemistry, Volume 5

1st Edition

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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

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

Readership

Researchers and students interested in computational chemistry


Details

No. of pages:
216
Language:
English
Copyright:
© Elsevier Science 2009
Published:
7th October 2009
Imprint:
Elsevier Science
Paperback ISBN:
9780444533593
eBook ISBN:
9780080888675

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