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AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution

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Summary

Two new continuum solvation models have been presented recently, and in this paper they are explained and reviewed in detail with further examples. Solvation Model 2 (AM1-SM2) is based on the Austin Model 1 and Solvation Model 3 (PM3-SM3) on the Parameterized Model 3 semiempirical Hamiltonian. In addition to the incorporation of phosphorus parameters, both of these new models address specific deficiencies in the original Solvation Model 1 (AM1-SM1), viz., (1) more accurate account is taken of the hydrophobic effect of hydrocarbons, (2) assignment of heavy-atom surface tensions is based on the presence or absence of bonded hydrogen atoms, and (3) the treatment of specific hydration-shell water molecules is more consistent. The new models offer considerably improved performance compared to AM1-SM1 for neutral molecules and essentially equivalent performance for ions. The solute charges within the Parameterized Model 3 Hamiltonian limit the utility of PM3-SM3 for compounds containing nitrogen and possibly phosphorus. For other systems both AM1-SM2 and PM3-SM3 give realistic results, but AM1-SM2 in general outperforms PM3-SM3. Key features of the models are discussed with respect to alternative approaches.

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  1. Christopher J. Cramer

    Present address: Department of Chemistry, University of Minnesota, 55455-0431, Minneapolis, MN, U.S.A.

Authors and Affiliations

  1. Research Directorate, Physics Division, Chemometric and Biometric Modeling Branch, U.S. Army Chemical Research Development and Engineering Center, 21010-5423, Aberdeen Proving Ground, MD, U.S.A.

    Christopher J. Cramer

  2. Department of Chemistry and Supercomputer Institute, University of Minnesota, 55455-0431, Minneapolis, MN, U.S.A.

    Donald G. Truhlar

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Cramer, C.J., Truhlar, D.G. AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution. J Computer-Aided Mol Des 6, 629–666 (1992). https://doi.org/10.1007/BF00126219

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