Walsh, Tiffany R. and Liang, Taining. (2009) A multipole-based water potential with implicit polarization for biomolecular simulations. Journal of Computational Chemistry, Vol.30 (No.6). pp. 893-899. ISSN 0192-8651

Full text not available from this repository.

Abstract

A new water potential, DMIP (distributed multipoles, implicit. polarization), is Constructed using distributed multipoles to describe the electrostatic interactions, while accounting for polarization implicitly. In this procedure, small clusters are randomly sampled from atomistic simulations of bulk water using the AMOEBA (Ren and Ponder, J Comput Chem 2002, 23, 1497) potential. The multipole moments of the central water in each cluster are obtained from ab initio densities for each cluster, and the moments are then averaged over all Clusters. Properties of bulk water calculated using DMIP compare favorably with existing data from AMOEBA simulations and experiment, with a conservative estimate of reduction in compute time of roughly 40%. The implicit force-field is also shown to work compatibly with existing polarizable multipole-based force-fields for biomolecules. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 30: 893-899, 2009

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry Q Science > QP Physiology
Divisions:	Faculty of Science > Chemistry
Library of Congress Subject Headings (LCSH):	Biomolecules, Solvation, Water, Polarization (Electricity)
Journal or Publication Title:	Journal of Computational Chemistry
Publisher:	John Wiley & Sons, Inc.
ISSN:	0192-8651
Date:	30 April 2009
Volume:	Vol.30
Number:	No.6
Number of Pages:	7
Page Range:	pp. 893-899
Identification Number:	10.1002/jcc.21111
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
URI:	http://wrap.warwick.ac.uk/id/eprint/28207

Data sourced from Thomson Reuters' Web of Knowledge

Request changes to a record

Actions (login required)

View Item