Send to

Choose Destination
Theor Chim Acta. 1993;85:209-16.

Point charge representation of multicenter multipole moments in calculation of electrostatic properties.

Author information

Department of Biophysics, Roswell Park Cancer Institute, Buffalo, NY 14263, USA.
Roswell Park Cancer Inst, Buffalo, NY


Distributed Point Charge Models (PCM) for CO, (H2O)2, and HS-SH molecules have been computed from analytical expressions using multi-center multipole moments. The point charges (set of charges including both atomic and non-atomic positions) exactly reproduce both molecular and segmental multipole moments, thus constituting an accurate representation of the local anisotropy of electrostatic properties. In contrast to other known point charge models, PCM can be used to calculate not only intermolecular, but also intramolecular interactions. Comparison of these results with more accurate calculations demonstrated that PCM can correctly represent both weak and strong (intramolecular) interactions, thus indicating the merit of extending PCM to obtain improved potentials for molecular mechanics and molecular dynamics computational methods.

[Indexed for MEDLINE]

Supplemental Content

Loading ...
Support Center