Skip navigation
Skip navigation

Molecular electrostatic potentials by systematic molecular fragmentation

Reid, David M.; Collins, Michael A.


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
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4827020


File Description SizeFormat Image
01_Reid_Molecular_electrostatic_2013.pdfPublished Version904.1 kBAdobe PDFThumbnail

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  20 July 2017/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator