Ehresmann B, Clark T (2005)
Publication Status: Published
Publication Type: Journal article
Publication year: 2005
Publisher: American Chemical Society
Book Volume: 45
Pages Range: 1053-1060
Journal Issue: 4
DOI: 10.1021/ci050025n
Surface-integral models based on AMI semiempirical molecular orbital calculations are presented for the free energies of solvation in water, n-octanol, and chloroform and for the enthalpy of solvation in water. A parametrized function of four local properties calculated at the isodensity surface (the molecular electrostatic potential, local ionization energy, electron affinity, and polarizability) is integrated over the triangulated surface area to obtain the target quantity. The resulting models give results only slightly less accurate than those reported for parametrized generalized Born/polar surface area models despite relying only on gas-phase calculations. The water and octanol free-energy models were validated by calculating the water-octanol partition coefficient for a test set of organic compounds with moderate success. The models lead to a local solvation energy, which can be projected onto the molecular isodensity surface and provides insight into "hot" areas for solvation in water or the other solvents.
APA:
Ehresmann, B., & Clark, T. (2005). Surface-integral QSPR models: Local energy properties. Journal of Chemical Information and Modeling, 45(4), 1053-1060. https://doi.org/10.1021/ci050025n
MLA:
Ehresmann, Bernd, and Timothy Clark. "Surface-integral QSPR models: Local energy properties." Journal of Chemical Information and Modeling 45.4 (2005): 1053-1060.
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