Evolution of physics-based methodology for exploring the conformational energy landscape of proteins

J Comput Chem. 2002 Jan 15;23(1):28-34. doi: 10.1002/jcc.1154.

Abstract

The evolution of our physics-based computational methods for determining protein conformation without the introduction of secondary-structure predictions, homology modeling, threading, or fragment coupling is described. Initial use of a hard-sphere potential captured much of the structural properties of polypeptide chains, and subsequent more refined force fields, together with efficient methods of global optimization provide indications that progress is being made toward an understanding of the interresidue interactions that underlie protein folding.

Publication types

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

MeSH terms

  • Computational Biology / methods*
  • Models, Molecular
  • Protein Conformation
  • Protein Folding
  • Proteins / chemistry*

Substances

  • Proteins