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Potential energy functions for atomic-level simulations of water and organic and biomolecular systems
Open accessAbstract
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.
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Metadata
- Authors
- Jorgensen, W. L., & Tirado-Rives, J.
- Venue
- Proceedings of the National Academy of Sciences
- Published
- 2005-05-03
- Volume
- 102
- Issue
- 19
- Pages
- 6665-6670
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W2043668344
- Cited by
- 1,621
- References
- 0
- FWCI
- 18.94
- Type
- journal article
- Language
- en
- Open access
- green
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- Jorgensen, W. L., & Tirado-Rives, J. (2005). Potential energy functions for atomic-level simulations of water and organic and biomolecular systems. Proceedings of the National Academy of Sciences. https://doi.org/10.1073/pnas.0408037102
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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