Combining experiment and simulation in protein folding: closing the gap for small model systems

Curr Opin Struct Biol. 2008 Feb;18(1):4-9. doi: 10.1016/j.sbi.2007.11.007. Epub 2008 Feb 1.

Abstract

All-atom molecular dynamics (MD) simulations on increasingly powerful computers have been combined with experiments to characterize protein folding in detail over wider time ranges. The folding of small ultrafast folding proteins is being simulated on micros timescales, leading to improved structural predictions and folding rates. To what extent is 'closing the gap' between simulation and experiment for such systems providing insights into general mechanisms of protein folding?

Publication types

  • Comparative Study
  • Review

MeSH terms

  • Animals
  • Computer Simulation*
  • Humans
  • Magnetic Resonance Spectroscopy
  • Models, Molecular*
  • Protein Conformation*
  • Protein Folding*
  • Protein Structure, Tertiary
  • Proteins / chemistry
  • Urea / chemistry
  • Water / chemistry

Substances

  • Proteins
  • Water
  • Urea