Atomic multipoles : electrostatic potential fit, local reference axis systems, and conformational dependence

Kramer, Christian and Gedeck, Peter and Meuwly, Markus. (2012) Atomic multipoles : electrostatic potential fit, local reference axis systems, and conformational dependence. Journal of Computational Chemistry, 33 (20). pp. 1673-1688.

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Official URL: http://edoc.unibas.ch/dok/A6070422

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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.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Article Subtype:Research Article
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:07 Dec 2016 12:45
Deposited On:01 Mar 2013 11:12

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