Abstract
Two currently used methods of calculating the area of contact between a solute molecule and the solvent are examined and some important differences are pointed out. Some pitfalls and uncertainties in the application of the concept of molecular surface area to the quantitative estimation of unitary free energies of solution are discussed.
Keywords: molecular surface area
Full text
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Selected References
These references are in PubMed. This may not be the complete list of references from this article.
- Amidon G. L., Yalkowsky S. H., Leung S. Solubility of nonelectrolytes in polar solvents II: solubility of aliphatic alcohols in water. J Pharm Sci. 1974 Dec;63(12):1858–1866. doi: 10.1002/jps.2600631207. [DOI] [PubMed] [Google Scholar]
- Chothia C. Hydrophobic bonding and accessible surface area in proteins. Nature. 1974 Mar 22;248(446):338–339. doi: 10.1038/248338a0. [DOI] [PubMed] [Google Scholar]
- Chothia C., Janin J. Principles of protein-protein recognition. Nature. 1975 Aug 28;256(5520):705–708. doi: 10.1038/256705a0. [DOI] [PubMed] [Google Scholar]
- Chothia C. Structural invariants in protein folding. Nature. 1975 Mar 27;254(5498):304–308. doi: 10.1038/254304a0. [DOI] [PubMed] [Google Scholar]
- Hermann R. E. Selective, conservative operations for cancer of the breast. Cleve Clin Q. 1975 Summer;42(2):163–169. doi: 10.3949/ccjm.42.2.163. [DOI] [PubMed] [Google Scholar]
- Lee B., Richards F. M. The interpretation of protein structures: estimation of static accessibility. J Mol Biol. 1971 Feb 14;55(3):379–400. doi: 10.1016/0022-2836(71)90324-x. [DOI] [PubMed] [Google Scholar]
- Reynolds J. A., Gilbert D. B., Tanford C. Empirical correlation between hydrophobic free energy and aqueous cavity surface area. Proc Natl Acad Sci U S A. 1974 Aug;71(8):2925–2927. doi: 10.1073/pnas.71.8.2925. [DOI] [PMC free article] [PubMed] [Google Scholar]
- Shrake A., Rupley J. A. Environment and exposure to solvent of protein atoms. Lysozyme and insulin. J Mol Biol. 1973 Sep 15;79(2):351–371. doi: 10.1016/0022-2836(73)90011-9. [DOI] [PubMed] [Google Scholar]