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Free energy of hydrophobic hydration: A molecular dynamics study of noble gases in water
Open accessAbstract
The potential utility and limitations of two methods to determine free energy differences from molecular dynamics simulations (MD) are studied. The computation of the free energy of hydration of the inert gases serves as a simple but illustrative example. Good results are obtained for the inert gases from a perturbation treatment, using a reference ensemble obtained from a MD simulation of a cavity in water, if these atoms are comparable in size to the cavity and the calculated free energy differences are small. This limits the applicability of the perturbation treatment of a small number of cases. Larger free energy differences can be obtained with reasonable accuracy from MD simulations with continuously changing interaction parameters. This integration method is more generally applicable, but makes an additional simulation necessary.
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Cites
Scaled Particle Theory of Fluid Mixtures
Lebowitz, J. L., Helfand, E., & Praestgaard, E. (1965) · The Journal of Chemical Physics · doi:10.1063/1.1696842 · Cited by 589
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Quantum Mechanical Continuum Solvation Models
Tomasi, J., Mennucci, B., & Cammi, R. (2005) · Chemical Reviews · doi:10.1021/cr9904009 · Cited by 16,868
Survey of computed grain boundary properties in face-centered cubic metals: I. Grain boundary energy
Olmsted, D. L., Foiles, S. M., & Holm, E. A. (2009) · Acta Materialia · doi:10.1016/j.actamat.2009.04.007 · Cited by 759
Guidelines for the analysis of free energy calculations
Klimovich, P. V., Shirts, M. R., & Mobley, D. L. (2015) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-015-9840-9 · Cited by 490
Metadata
- Authors
- Straatsma, T. P., Berendsen, H. J. C., & Postma, J. P. M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1986-12-01
- Volume
- 85
- Issue
- 11
- Pages
- 6720-6727
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2051082589
- Cited by
- 297
- References
- 1
- FWCI
- 7.77
- Type
- journal article
- Language
- en
- Open access
- bronze
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- CoChat. (2026). Citation check: Free energy of hydrophobic hydration: A molecular dynamics study of noble gases in water. https://app.cochat.ai/papers/10.1063/1.451846
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- Straatsma, T. P., Berendsen, H. J. C., & Postma, J. P. M. (1986). Free energy of hydrophobic hydration: A molecular dynamics study of noble gases in water. The Journal of Chemical Physics. https://doi.org/10.1063/1.451846
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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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