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J Comput Chem. 2012 Apr 5;33(9):950-7. doi: 10.1002/jcc.22920. Epub 2012 Feb 3.

Core-shell potential-derived point charges.

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1
Preformulation, Product Research and Development, Eli Lilly and Company, Indianapolis, Indiana 46285, USA. tanjs@lilly.com

Abstract

The present work details the development of a core-shell model for the purposes of obtaining potential-derived point charges from the ab initio molecular electrostatic potential. In contrast to atomic point charge models, the core-shell model decomposes all atoms into a core with static charge located at a fixed atomic position and a shell with variable charge and position. The optimization of shell charges and positions is discussed. The core-shell model was found to significantly improve description of the ab initio electrostatic potential when compared to potential-derived net atomic point charge models as well as distributed multipoles with contributions up to atomic quadrupole moments. The core-shell model was found to produce similar results as the Weller-Williams lone-pair model and differences in the implementation of the models are discussed.

PMID:
22302735
DOI:
10.1002/jcc.22920
[Indexed for MEDLINE]
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