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New approaches to bridging the timescale gap in the computer simulation of biomolecular processes

Part 3. Proteomics

3.7. Structural Proteomics

Short Specialist Review

  1. Leo S. D. Caves1,
  2. Chandra S. Verma2

Published Online: 15 APR 2005

DOI: 10.1002/047001153X.g307305

Encyclopedia of Genetics, Genomics, Proteomics and Bioinformatics

Encyclopedia of Genetics, Genomics, Proteomics and Bioinformatics

How to Cite

Caves, L. S. D. and Verma, C. S. 2005. New approaches to bridging the timescale gap in the computer simulation of biomolecular processes. Encyclopedia of Genetics, Genomics, Proteomics and Bioinformatics. 3:3.7:102.

Author Information

  1. 1

    University of York, York, UK

  2. 2

    Bioinformatics Institute, Singapore

Publication History

  1. Published Online: 15 APR 2005

Abstract

Current state-of-the-art computer simulations of biomolecules probe timescales that are generally very short compared to those that characterize most interesting biochemical and biological processes. New developments in simulation methods extend the reach of simulation in a trend that reflects the increasing time resolution of experimental spectroscopic techniques. We propose that the tools of dynamical systems analysis offer a potentially powerful approach to reconciling the view of biomolecular dynamics emerging from both simulation and experiment.

Keywords:

  • molecular dynamics simulations;
  • biomolecules;
  • reaction pathways;
  • time-resolved spectroscopy;
  • dynamical systems