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9.6 New Technologies for Molecular Dynamics Simulations

Authors
  • Chow, E.
  • Klepeis, J.L.
  • Rendleman, C.A.
  • Dror, R.O.
  • Shaw, D.E.
Type
Book
Journal
Comprehensive Biophysics
Publication Date
Jan 01, 2012
Pages
86–104
Identifiers
DOI: 10.1016/B978-0-12-374920-8.00908-5
ISBN: 978-0-12-374920-8
Source
Elsevier
Keywords
License
Unknown

Abstract

Molecular dynamics (MD) simulation is becoming an invaluable tool for studying biomolecular structure and dynamics, the relationship between which is central to understanding important cellular processes. This chapter surveys recent technological developments that have enabled all-atom MD simulation on timescales orders of magnitude longer than was previously possible, dramatically extending the range of problems to which the biophysicist can apply these methods. Advances covered include those in computer architectures, parallel algorithms, simulation accuracy, and data analysis methods. This chapter also highlights scientific results discovered through the application of these technologies to long-timescale MD simulation.

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