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Atomic multipoles : electrostatic potential fit, local reference axis systems, and conformational dependence
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
 
ID 1519796
Author(s) Kramer, Christian; Gedeck, Peter; Meuwly, Markus
Author(s) at UniBasel Meuwly, Markus
Year 2012
Title Atomic multipoles : electrostatic potential fit, local reference axis systems, and conformational dependence
Journal Journal of Computational Chemistry
Volume 33
Number 20
Pages / Article-Number 1673-88
Keywords force fields, atomic multipole moments, reference axis system, charge electrostatic potential fit, multipoles, GDMA
Abstract Currently, all standard force fields for biomolecular simulations use point charges to model intermolecular electrostatic interactions. This is a fast and simple approach but has deficiencies when the electrostatic potential (ESP) is compared to that from ab initio methods. Here, we show how atomic multipoles can be rigorously implemented into common biomolecular force fields. For this, a comprehensive set of local reference axis systems is introduced, which represents a universal solution for treating atom-centered multipoles for all small organic molecules and proteins. Furthermore, we introduce a new method for fitting atomic multipole moments to the quantum mechanically derived ESP. This methods yields a 50–90% error reduction compared to both point charges fit to the ESP and multipoles directly calculated from the ab initio electron density. It is shown that it is necessary to directly fit the multipole moments of conformational ensembles to the ESP. Ignoring the conformational dependence or averaging over parameters from different conformations dramatically deteriorates the results obtained with atomic multipole moments, rendering multipoles worse than partial charges.
Publisher Wiley
ISSN/ISBN 0192-8651
edoc-URL http://edoc.unibas.ch/dok/A6070422
Full Text on edoc No
Digital Object Identifier DOI 10.1002/jcc.22996
PubMed ID http://www.ncbi.nlm.nih.gov/pubmed/22544510
ISI-Number 000305242600003
Document type (ISI) Journal Article
 
   

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