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Molecular electrostatic potentials by systematic molecular fragmentation

Reid, David M; Collins, Michael A

Description

A simple method is presented for estimating the molecular electrostatic potential in and around molecules using systematic molecular fragmentation. This approach estimates the potential directly from the electron density. The accuracy of the method is established for a set of organic molecules and ions. The utility of the approach is demonstrated by estimating the binding energy of a water molecule in an internal cavity in the protein ubiquitin.

CollectionsANU Research Publications
Date published: 2013-11-14
Type: Journal article
URI: http://hdl.handle.net/1885/16171
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4827020

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