© 1997

Computer Simulation of Biomolecular Systems

Theoretical and Experimental Applications

  • Wilfred F. van Gunsteren
  • Paul K. Weiner
  • Anthony J. Wilkinson

Part of the Computer Simulations of Biomolecular Systems book series (CSBS, volume 3)

Table of contents

  1. Front Matter
    Pages i-xxvi
  2. Methodology

    1. Front Matter
      Pages 1-1
    2. P. H. Hünenberger, W. F. van Gunsteren
      Pages 3-82
    3. Eric Barth, Margaret Mandziuk, Tamar Schlick
      Pages 97-121
    4. James Turner, Paul K. Weiner, Barry Robson, Ravi Venugopal, Harry Schubele III, Ramen Singh
      Pages 122-149
    5. J. A. Grant, B. T. Pickup
      Pages 150-176
  3. Electrostatics and solvation

    1. Front Matter
      Pages 197-197
    2. Michael K. Gilson
      Pages 199-222
    3. Richard C. Brower, S. Roy Kimura
      Pages 223-243
    4. Adrian H. Elcock, Michael J. Potter, J. Andrew McCammon
      Pages 244-261
  4. Structure refinement

  5. Simulation of large systems

    1. Front Matter
      Pages 303-303
  6. Protein folding

    1. Front Matter
      Pages 361-361

About this book


The third volume in the series on Computer Simulation of Biomolecular Systems continues with the format introduced in the first volume [1] and elaborated in the second volume [2]. The primary emphasis is on the methodological aspects of simulations, although there are some chapters that present the results obtained for specific systems of biological interest. The focus of this volume has changed somewhat since there are several chapters devoted to structure-based ligand design, which had only a single chapter in the second volume. It seems useful to set the stage for this volume by quoting from my preface to Volume 2 [2]. "The long-range 'goal of molecular approaches to biology is to describe living systems in terms of chemistry and physics. Over the last fifty years great progress has been made in applying the equations representing the underlying physical laws to chemical problems involv­ ing the structures and reactions of small molecules. Corresponding studies of mesoscopic systems have been undertaken much more recently. Molecular dynamics simulations, which are the primary focus of this volume, represent the most important theoretical approach to macromolecules of biological interest." ...


Dynamics Potential X-ray computer simulation development experiment protein simulation

Editors and affiliations

  • Wilfred F. van Gunsteren
    • 1
  • Paul K. Weiner
    • 2
  • Anthony J. Wilkinson
    • 3
  1. 1.Laboratory of Physical Chemistry, Swiss Federal Institute of TechnologyETH ZentrumZürichSwitzerland
  2. 2.Amdyn Systems Inc.SomervilleUSA
  3. 3.Zeneca PharmaceuticalsCheshireUK

Bibliographic information

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