caa a22 4500 469053356 CHVBK 20180323132836.0 cr unu---uuuuu 170328e19921201xx s 000 0 eng 10.1007/BF00126219 doi (NATIONALLICENCE)springer-10.1007/BF00126219 AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution [Elektronische Daten] [Christopher Cramer, Donald Truhlar] 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. ESCOM Science Publishers B.V, 1992 Free energy nationallicence Hydration nationallicence Molecular modeling nationallicence Solubility nationallicence Solvent-accessible surface area nationallicence Cramer Christopher 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. aut Truhlar Donald Department of Chemistry and Supercomputer Institute, University of Minnesota, 55455-0431, Minneapolis, MN, U.S.A. aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/6(1992-12-01), 629-666 0920-654X 6:6<629 1992 6 10822 https://doi.org/10.1007/BF00126219 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00126219 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Cramer Christopher 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 aut NATIONALLICENCE 700 1- Truhlar Donald Department of Chemistry and Supercomputer Institute, University of Minnesota, 55455-0431, Minneapolis, MN, U.S.A aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/6(1992-12-01), 629-666 0920-654X 6:6<629 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer