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

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.

SUBMITTER: Jorgensen WL

PROVIDER: S-EPMC1100738 | biostudies-other | 2005 May

REPOSITORIES: biostudies-other

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

Jorgensen William L WL Tirado-Rives Julian J

Proceedings of the National Academy of Sciences of the United States of America 20050503 19

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 model ...[more]

PMID: 15870211

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