Reaching biological timescales with all-atom molecular dynamics simulations

Curr Opin Pharmacol. 2010 Dec;10(6):745-52. doi: 10.1016/j.coph.2010.09.008. Epub 2010 Oct 8.

Abstract

Molecular dynamics (MD) simulations can provide atomically detailed views of protein motions, sampling multiple timescales ranging from femtoseconds to nanoseconds on typical computing resources. The 'reach' of these computer simulations toward biologically relevant timescales (microseconds and beyond) has been improving with advances in hardware and software, as well as the development of enhanced sampling techniques. This review outlines these advances, focusing on techniques that also provide realistic, unperturbed kinetics. These longer-timescale MD simulations can provide detailed insights into the mechanisms of biological events, potentially aiding the design of pharmaceuticals.

Publication types

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

MeSH terms

  • Biological Phenomena
  • Humans
  • Kinetics
  • Models, Molecular
  • Molecular Dynamics Simulation*
  • Molecular Motor Proteins / chemistry
  • Protein Conformation*
  • Proteins / chemistry*
  • Software

Substances

  • Molecular Motor Proteins
  • Proteins