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Quantum Mechanical Simulation Methods for Studying Biological Systems

Les Houches Workshop, May 2–7, 1995

  • Conference proceedings
  • © 1996

Overview

Editors:
  1. Dominique Bicout

    1. Institut de Biologie Structurale, Laboratoire de Dynamique Molculaire, Grenoble Cedex 1, France

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  2. Martin Field

    1. Institut de Biologie Structurale, Laboratoire de Dynamique Molculaire, Grenoble Cedex 1, France

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    You can also search for this editor in PubMed   Google Scholar

Part of the book series: Centre de Physique des Houches (LHWINTER, volume 4)

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Table of contents (14 papers)

  1. Front Matter

    Pages I-XIV
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  2. Density Functional Theory

    • N. C. Handy
    Pages 1-35

  3. Practical Density Functional Approaches in Chemistry and Biochemistry

    • A. St-Amant
    Pages 37-60

  4. A Quantum Chemical View of the Initial Photochemical Event in Photosynthesis

    • M. C. Zerner
    Pages 61-84

  5. Curve Crossing in a Protein: Coupling of the Elementary Quantum Process to Motions of the Protein

    • K. Schulten
    Pages 85-118

  6. Quantum-Classical Molecular Dynamics. Models and Applications

    • P. Bała, P. Grochowski, B. Lesyng, J. A. McCammon
    Pages 119-156

  7. Quantum Dynamics Simulation of a Small Quantum System Embedded in a Classical Environment

    • H. J. C. Berendsen, J. Mavri
    Pages 157-179

  8. A Tubular View of Electron Transfer in Azurin

    • J. J. Regan, J. N. Onuchic
    Pages 181-200

  9. Biological Electron Transfer: Measurement, Mechanism, Engineering Requirements

    • C. C. Moser, P. L. Dutton
    Pages 201-214

  10. The Photodetachment of an Electron from a Chloride Ion in Water Studied by Quantum Molecular Dynamics Simulation

    • A. Staib, D. Borgis
    Pages 215-234

  11. Quantum Chemistry of in situ Retinal: Study of the Spectral Properties and Dark Adaptation of Bacteriorhodopsin

    • I. Logunov, K. Schulten
    Pages 235-256

  12. Towards an Understanding of Quantum Factors in Small Ligand Geminate Recombination to Heme Proteins

    • W. Nowak, J.-L. Martin
    Pages 257-270

  13. A Parallel Direct SCF Method for Large Molecular Systems

    • T. R. Furlani, H. F. King
    Pages 271-284

  14. Multigrid Electrostatic Computations in Density Functional Theory

    • M. P. Merrick, K. A. Iyer, T. L. Beck
    Pages 285-294

  15. Symmetry-Oriented Research of Polymers PC Program POLSym and DNA

    • I. Milošević, A. Damjanović, M. Damnjanović
    Pages 295-311

  16. Back Matter

    Pages 313-313
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Keywords

About this book

It is now generally agreed that a deeper understanding of biological processes requires a multi-disciplinary approach employing the tools of biology, chemistry, and physics. Such understanding involves study of biomacromolecules and their functions, which includes how they interact, their reactions, and how information is transmitted between them. This volume is devoted to quantum mechanical simulation techniques, which have developed rapidly in recent years. It covers quantum mechanical calculations of large systems, molecular dynamics combining quantum and classical algorithms, quantum dynamical simulations, and electron and proton transfer processes in proteins and in solutions.

Editors and Affiliations

  • Institut de Biologie Structurale, Laboratoire de Dynamique Molculaire, Grenoble Cedex 1, France

    Dominique Bicout, Martin Field

Bibliographic Information

  • Book Title: Quantum Mechanical Simulation Methods for Studying Biological Systems

  • Book Subtitle: Les Houches Workshop, May 2–7, 1995

  • Editors: Dominique Bicout, Martin Field

  • Series Title: Centre de Physique des Houches

  • DOI: https://doi.org/10.1007/978-3-662-09638-3

  • Publisher: Springer Berlin, Heidelberg

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer-Verlag Berlin Heidelberg 1996

  • Softcover ISBN: 978-3-540-60869-1Published: 11 March 1996

  • eBook ISBN: 978-3-662-09638-3Published: 09 March 2013

  • Edition Number: 1

  • Number of Pages: XIV, 311

  • Number of Illustrations: 22 b/w illustrations

  • Additional Information: Jointly published with EDP Sciences, Les Ulis, France

  • Topics: Biological and Medical Physics, Biophysics, Quantum Physics, Theoretical, Mathematical and Computational Physics

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