Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 22, Issue 10, Pages 1048-1057Publisher
WILEY
DOI: 10.1002/jcc.1065
Keywords
molecular mechanical models; lone pairs; cc-pVTZ basis set
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We have developed a methodology to derive RESP charges for molecular mechanical models that include lone pairs on lone-pair donor sites and atom-centered polarizabilities. This approach uses a very high level ab initio cc-pVTZ basis set,(1) where the multipole moments of the molecules are as accurate as possible. The partial charges are derived self-consistently so that the model, whose electrostatic potential comes from both partial charges and induced dipoles, reproduces the quantum mechanical electrostatic potential. We then study the ability of such models to reproduce the aqueous solvation free energy of methanol and N-methyl acetamide (NMA), the base pair hydrogen bonding of the 26 base pairs analyzed by Hobza et al, and the chloroform/water partition coefficients of the five N-methyl substituted nucleic acid bases. The base pair H-bond energies are described as well as the atom centered additive model, after modifying the van der Waals parameter on the N-H to give reasonable base pair H-bond distances. The experimental solvation free energies (gas --> water) of methanol and NMA are well described, and the water/CHCl3 partition coefficients are improved over the additive model, without any parameter changes. (C) 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1048-1057, 2001.
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