Analysis of a large data base of electrostatic potential derived atomic charges
作者： Kenneth M. Merz
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摘要: A large data base of 6-31G*, MNDO, AM1, and PM3 electrostatic potential (ESP) derived point charges amino acids monosaccharides is analyzed. We find that MNDO correlates well with 6-31G* ESP charges, while AM1 do so quite poorly. Furthermore, scaling enhances the ability to reproduce results. used our attempt derive a transferable charge model at an atom-by-atom level. it simple for monosaccharides, but statistical difficulties make this less attractive approach. The slightly better than scaled perform significantly model. also carried out QMD simulation on alanine dipeptide assess fluctuations would be expected in atomic during course MD simulation. Relatively are observed their impact molecular addressed. © 1992 by John Wiley & Sons, Inc.
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