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PM3‐SM3: A general parameterization for including aqueous solvation effects in the PM3 molecular orbital model
Author(s) -
Cramer Christopher J.,
Truhlar Donald G.
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130907
Subject(s) - solvation , chemistry , parameterized complexity , heteroatom , computational chemistry , aqueous solution , implicit solvation , solvent models , water model , molecule , hamiltonian (control theory) , solvent effects , thermodynamics , solvent , chemical physics , molecular dynamics , physics , organic chemistry , ring (chemistry) , mathematical optimization , mathematics , combinatorics
Our recently proposed scheme for including aqueous solvation free energies in parameterized NDDO SCF models is extended to the Parameterized Model 3 semiempirical Hamiltonian. The solvation model takes accurate account of the hydrophobic effect for hydrocarbons, as well as electric polarization of the solvent, the free energy of cavitation, and dispersion interactions. Eight heteroatoms are included (along with H and C), and the new model is parameterized accurately for the water molecule itself, which allows meaningful treatments of specifically hydrogen bonded water molecules. The unphysical partial charges on nitrogen atoms predicted by the Parameterized Model 3 Hamiltonian limit the accuracy of the predicted solvation energies for some compounds containing nitrogen, but the model may be very useful for other systems, especially those for which PM3 is preferred over AM1 for the solute properties of the particular system under study. © 1992 by John Wiley & Sons, Inc.