Annual Reports in Computational Chemistry book cover

Annual Reports in Computational Chemistry

Edited by
  • Ralph Wheeler, Department of Chemistry & Biochemistry, University of Oklahoma, Norman, USA
  • David Spellmeyer, Nodality, Inc., CA, USA

Paperback, 216 Pages

Published: October 2009

Imprint: Elsevier

ISBN: 978-0-444-53359-3

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

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