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Thermodynamics of cavity formation in water. A molecular dynamics study
Abstract
Thermodynamic quantities related to the solvation of hydrophobic solutes in water can be approximated by the application of scaled-particle theory. The crucial quantity is the Gibbs free energy of cavity formation. A series of six molecular-dynamics simulations of water including repulsive cavities of various sizes has been carried out. Using perturbation statistical mechanics, the free energy has been derived as a function of cavity radius up to 0.32 nm (0.32 nm approach of water oxygens to the cavity centre). The free energy agrees well with predictions from scaled-particle theory and the experimental surface tension is predicted to within 5%. The radial distribution of water molecules with respect to the cavity has been determined for five cavity sizes; for one size (radius of approach of water oxygens of 0.3 nm) the orientational distribution and the residence-time distribution in the hydration shells has been determined.
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Cited by
Molecular dynamics with coupling to an external bath
Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., DiNola, A., & Haak, J. R. (1984) · The Journal of Chemical Physics · doi:10.1063/1.448118 · Cited by 30,700
Self-citationKollman, P. A., Massova, I., Reyes, C., Kuhn, B., Huo, S., Chong, L., Lee, M., Lee, T., Duan, Y., Wang, W., et al. (2000) · Accounts of Chemical Research · doi:10.1021/ar000033j · Cited by 4,978
Quantitatively accounting for protein reorganization in computer-aided drug design
Fajer, M., Borrelli, K., Abel, R., & Wang, L. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00009 · Cited by 18
Metadata
- Authors
- Postma, J. P. M., Berendsen, H. J. C., & Haak, J. R.
- Venue
- Faraday Symposia of the Chemical Society
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 1982
- Volume
- 17
- Issue
- 17
- Pages
- 55
- ISSN
- 0301-5696 (ISSN-L)
- OpenAlex
- W2094779443
- Cited by
- 253
- References
- 0
- FWCI
- 4.22
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Thermodynamics of cavity formation in water. A molecular dynamics study. https://app.cochat.ai/papers/10.1039/fs9821700055
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- Postma, J. P. M., Berendsen, H. J. C., & Haak, J. R. (1982). Thermodynamics of cavity formation in water. A molecular dynamics study. Faraday Symposia of the Chemical Society. https://doi.org/10.1039/fs9821700055
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