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Computational Molecular Dynamics: Challenges, Methods, Ideas

Proceedings of the 2nd International Symposium on Algorithms for Macromolecular Modelling, Berlin, May 21–24, 1997

  • Peter Deuflhard
  • Jan Hermans
  • Benedict Leimkuhler
  • Alan E. Mark
  • Sebastian Reich
  • Robert D. Skeel

Part of the Lecture Notes in Computational Science and Engineering book series (LNCSE, volume 4)

Table of contents

  1. Front Matter
    Pages N1-XI
  2. Introductory Survey

    1. Front Matter
      Pages 1-1
    2. Herman J. C. Berendsen
      Pages 3-36
  3. Conformational Dynamics

    1. Front Matter
      Pages 37-37
    2. Sergei Izrailev, Sergey Stepaniants, Barry Isralewitz, Dorina Kosztin, Hui Lu, Ferenc Molnar et al.
      Pages 39-65
    3. Volkhard Helms, J. Andrew McCammon
      Pages 66-77
    4. Markus Eichinger, Berthold Heymann, Helmut Heller, Helmut Grubmüller, Paul Tavan
      Pages 78-97
    5. Peter Deuflhard, Michael Dellnitz, Oliver Junge, Christof Schütte
      Pages 98-115
  4. Thermodynamic Modelling

    1. Front Matter
      Pages 127-127
    2. Jan Hermans, Geoffrey Mann, Lu Wang, Li Zhang
      Pages 129-148
    3. Alan E. Mark, Heiko Schäfer, Haiyan Liu, Wilfred van Gunsteren
      Pages 149-162
    4. Krzysztof Kuczera
      Pages 163-175
    5. Jan Antosiewicz, Elzbieta Błachut-Okrasińska, Tomasz Grycuk, James M. Briggs, Stanisław T. Włodek, Bogdan Lesyng et al.
      Pages 176-196
    6. John E. Straub, Ioan Andricioaei
      Pages 197-211
    7. Arnold Neumaier, Stefan Dallwig, Waltraud Huyer, Hermann Schichl
      Pages 212-224
  5. Enhanced Time-Stepping Algorithms

  6. Quantum-Classical Simulations

  7. Parallel Force Field Evaluation

    1. Front Matter
      Pages 457-457
    2. John A. Board Jr., Christopher W. Humphres, Christophe G. Lambert, William T. Rankin, Abdulnour Y. Toukmaji
      Pages 459-471
    3. James C. Phillips, Robert Brunner, Aritomo Shinozaki, Milind Bhandarkar, Neal Krawetz, Attila Gursoy et al.
      Pages 472-482
    4. Daniel Okunbor, Ravi Murty
      Pages 483-494
  8. Back Matter
    Pages 495-498

About these proceedings

Introduction

On May 21-24, 1997 the Second International Symposium on Algorithms for Macromolecular Modelling was held at the Konrad Zuse Zentrum in Berlin. The event brought together computational scientists in fields like biochemistry, biophysics, physical chemistry, or statistical physics and numerical analysts as well as computer scientists working on the advancement of algorithms, for a total of over 120 participants from 19 countries. In the course of the symposium, the speakers agreed to produce a representative volume that combines survey articles and original papers (all refereed) to give an impression of the present state of the art of Molecular Dynamics.
The 29 articles of the book reflect the main topics of the Berlin meeting which were i) Conformational Dynamics, ii) Thermodynamic Modelling, iii) Advanced Time-Stepping Algorithms, iv) Quantum-Classical Simulations and Fast Force Field and v) Fast Force Field Evaluation.

Keywords

Approximation Potential Radiologieinformationssystem algorithms statistics

Editors and affiliations

  • Peter Deuflhard
    • 1
  • Jan Hermans
    • 2
  • Benedict Leimkuhler
    • 3
  • Alan E. Mark
    • 4
  • Sebastian Reich
    • 5
  • Robert D. Skeel
    • 6
  1. 1.Konrad-Zuse-Zentrum Berlin (ZIB)Berlin-DahlemGermany
  2. 2.Department of Biochemistry and BiophysicsUniversity of North CarolinaChapel HillUSA
  3. 3.Department of MathematicsUniversity of KansasLawrenceUSA
  4. 4.Laboratorium für Physikalische Chemie ETH ZentrumZürichSwitzerland
  5. 5.Department of Mathematics and StatisticsUniversity of SurreyGuildford, SurreyUK
  6. 6.Department of Computer ScienceUniversity of IllinoisUrbanaUSA

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-642-58360-5
  • Copyright Information Springer-Verlag Berlin Heidelberg 1999
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Springer Book Archive
  • Print ISBN 978-3-540-63242-9
  • Online ISBN 978-3-642-58360-5
  • Series Print ISSN 1439-7358
  • Buy this book on publisher's site
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