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.
Keywords
Statistical physicsMolecular dynamicsComputationOrganic moleculesEnergy (signal processing)Atomic energyStatistical mechanicsExtension (predicate logic)QuantumChemical physicsBiological systemMoleculeComputational chemistryChemistryComputer sciencePhysicsQuantum mechanicsAlgorithm
MeSH Terms
BiophysicsComputer SimulationComputersMacromolecular SubstancesModelsStatisticalMonte Carlo MethodOxygenSolventsSystems TheoryTemperatureThermodynamicsWater
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Publication Info
- Year
- 2005
- Type
- article
- Volume
- 102
- Issue
- 19
- Pages
- 6665-6670
- Citations
- 1483
- Access
- Closed
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Cite This
William L. Jorgensen,
Julian Tirado‐Rives
(2005).
Potential energy functions for atomic-level simulations of water and organic and biomolecular systems.
Proceedings of the National Academy of Sciences
, 102
(19)
, 6665-6670.
https://doi.org/10.1073/pnas.0408037102
Identifiers
- DOI
- 10.1073/pnas.0408037102
- PMID
- 15870211
- PMCID
- PMC1100738