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

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

Copyright © 2012 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 33(2012), 20 vom: 30. Juli, Seite 1673-88
1. Verfasser: Kramer, Christian (VerfasserIn)
Weitere Verfasser: Gedeck, Peter, Meuwly, Markus
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2012
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Biphenyl Compounds Dipeptides Nitriles alanylalanine 2867-20-1 diphenyl 2L9GJK6MGN Acrolein mehr... 7864XYD3JJ benzonitrile 9V9APP5H5S Thymine QR26YLT7LT
Beschreibung
Zusammenfassung:Copyright © 2012 Wiley Periodicals, Inc.
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
Beschreibung:Date Completed 09.10.2012
Date Revised 21.11.2013
published: Print-Electronic
Citation Status MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.22996