Potential energy functions for atomic-level simulations of water and organic and biomolecular systems

Proc Natl Acad Sci U S A. 2005 May 10;102(19):6665-70. doi: 10.1073/pnas.0408037102. Epub 2005 May 3.

Abstract

An overview is provided on the development and status of potential energy functions that are used in atomic-level statistical mechanics and molecular dynamics simulations of water and of organic and biomolecular systems. Some topics that are considered are the form of force fields, their parameterization and performance, simulations of organic liquids, computation of free energies of hydration, universal extension for organic molecules, and choice of atomic charges. The discussion of water models covers some history, performance issues, and special topics such as nuclear quantum effects.

Publication types

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

MeSH terms

  • Biophysics / methods*
  • Computer Simulation
  • Computers
  • Macromolecular Substances
  • Models, Statistical
  • Monte Carlo Method
  • Oxygen / chemistry
  • Solvents
  • Systems Theory
  • Temperature
  • Thermodynamics
  • Water / chemistry

Substances

  • Macromolecular Substances
  • Solvents
  • Water
  • Oxygen