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λ-dynamics: A new approach to free energy calculations
Abstract
We present a novel and efficient method for performing free energy calculations. Treating the conventional λ variables associated with the ‘‘progress’’ in the chemical coordinates dynamically, our approach transforms free energy calculations into calculating potentials of mean force in the λ-space with molecular dynamics. This extended Hamiltonian formalism utilizes the full power of umbrella sampling techniques and the weighted histogram analysis method. Applications to free energies of hydration and a model illustrating competitive binding calculations are presented. These calculations demonstrate the robustness and flexibility of the new λ-dynamics approach.
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Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
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CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed
Hwang, W., Austin, S. L., Blondel, A., Boittier, E. D., Boresch, S., Buck, M., Buckner, J., Caflisch, A., Chang, H.-T., Cheng, X., et al. (2024) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.4c04100 · Cited by 136
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Metadata
- Authors
- Kong, X., & Brooks, C. L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1996-08-08
- Volume
- 105
- Issue
- 6
- Pages
- 2414-2423
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2089495268
- Cited by
- 378
- References
- 1
- FWCI
- 2.81
- Type
- journal article
- Language
- en
- Open access
- closed
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- Kong, X., & Brooks, C. L. (1996). λ-dynamics: A new approach to free energy calculations. The Journal of Chemical Physics. https://doi.org/10.1063/1.472109
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
