Fitting Molecular Electrostatic Potentials from Quantum Mechanical Calculations.

Journal Article (Journal Article)

We develop here a new method to fit the molecular electrostatic potentials obtained in quantum mechanical calculations to a set of classical electrostatic multipoles, usually point charges located at atomic positions. We define an object function of fitting as an integration of the difference of electrostatic potentials in the entire 3-dimensional physical space. The object function is thus rotationally invariant with respect to the molecular orientation and varies smoothly with respect to molecular geometric fluctuations. Compared with commonly employed methods such as the Merz-Singh-Kollman and CHELPG schemes, this new method, while possessing comparable accuracy, shows greatly improved numerical stability with respect to the molecular positions and geometries. The method can be used in the fitting of electrostatic potentials for the molecular mechanics force fields and also can be applied to the calculation of electrostatic polarizabilites of molecular or atomic systems.

Full Text

Duke Authors

Cited Authors

  • Hu, H; Lu, Z; Yang, W

Published Date

  • May 2007

Published In

Volume / Issue

  • 3 / 3

Start / End Page

  • 1004 - 1013

PubMed ID

  • 26627419

Pubmed Central ID

  • 26627419

Electronic International Standard Serial Number (EISSN)

  • 1549-9626

International Standard Serial Number (ISSN)

  • 1549-9618

Digital Object Identifier (DOI)

  • 10.1021/ct600295n


  • eng