Potential energy functions for atomic-level simulations of water and organic and biomolecular systems.
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.
Jorgensen
William L
WL
Department of Chemistry, Yale University, New Haven, CT 06520-8107, USA. william.jorgensen@yale.edu
Tirado-Rives
Julian
J
D001703:Biophysics / Q000379:methods*; D003198:Computer Simulation; D003201:Computers; D046911:Macromolecular Substances; D015233:Models, Statistical; D009010:Monte Carlo Method; D010100:Oxygen / Q000737:chemistry; D012997:Solvents; D013598:Systems Theory; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D046911:Macromolecular Substances; D012997:Solvents; D014867:Water; D010100:Oxygen