Long time dynamics of complex systems

Acc Chem Res. 2002 Jun;35(6):396-403. doi: 10.1021/ar010021d.

Abstract

Molecular dynamics trajectories of large biological molecules are restricted to nanoseconds. We describe a computational method, based on optimization of a functional, to extend the time of molecular simulations by orders of magnitude. Variants of our technique have already produced microsecond and millisecond trajectories. The large steps enable feasible computations of atomically detailed approximate trajectories. Numerical examples are provided: (i) a conformational change in blocked glycine peptide and (ii) helix formation of an alanine-rich peptide.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.
  • Research Support, U.S. Gov't, P.H.S.
  • Review

MeSH terms

  • Computer Simulation*
  • Kinetics
  • Models, Chemical
  • Motion
  • Peptides / chemistry*
  • Protein Structure, Secondary

Substances

  • Peptides