The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation
Abstract
A model for absolute free energies of solvation of organic, small inorganic, and biological molecules in aqueous solution is described. This model has the following features: (i) the solute charge distribution is described by distributed monopoles, and solute screening of dielectric polarization is treated with no restrictions on solute shape; (ii) the energetic effects of cavity formation, dispersion interactions, and solute-induced restructuring of water are included by a semiempirical cavity surface tension; and (iii) both of these effects are included in the solute Hamiltonian operator for self-consistent field (SCF) calculations to allow solvent-induced electronic and geometric distortion of the solute. The model is parameterized for solutes composed of H, C, N, O, F, P, S, Cl, Br, and I against experimental data for 150 neutral solutes and 28 ions, with mean absolute errors of 0.7 and 2.6 kilocalories per mole, respectively.
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Cites
Hermann, R. B. (1972) · The Journal of Physical Chemistry · doi:10.1021/j100663a023 · Cited by 700
Cited by
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Orme, C. A., Noy, A., Wierzbicki, A., McBride, M. T., Grantham, M., Teng, H. H., Dove, P. M., & DeYoreo, J. J. (2001) · Nature · doi:10.1038/35081034 · Cited by 700
Yang, Y., Lightstone, F. C., & Wong, S. E. (2013) · Expert Opinion on Drug Discovery · doi:10.1517/17460441.2013.749853 · Cited by 65
Metadata
- Authors
- Cramer, C. J., & Truhlar, D. G.
- Venue
- Science
- Published
- 1992-04-10
- Volume
- 256
- Issue
- 5054
- Pages
- 213-217
- ISSN
- 0036-8075 (ISSN-L)
- 1095-9203
- OpenAlex
- W2043560137
- Cited by
- 435
- References
- 1
- FWCI
- 14.72
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation. https://app.cochat.ai/papers/10.1126/science.256.5054.213
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- Cramer, C. J., & Truhlar, D. G. (1992). An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation. Science. https://doi.org/10.1126/science.256.5054.213
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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.
