Many-body effects and simulations of potassium channels

Illingworth, C. J. and Domene, C. (2009) Many-body effects and simulations of potassium channels. Proceedings of the Royal Society of London Series A: Mathematical, Physical and Engineering Sciences, 465(2106), pp. 1701-1716. (doi: 10.1098/rspa.2009.0014)

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Abstract

The electronic polarizability of an ion or a molecule is a measure of the relative tendency of its electron cloud to be distorted from its normal shape by an electric field. On the molecular scale, in a condensed phase, any species sits in an electric field due to its neighbours, and the resulting polarization is an important contribution to the total interaction energy. Electrostatic interactions are crucial for determining the majority of chemical–physical properties of the system and electronic polarization is a fundamental component of these interactions. Thus, polarization effects should be taken into account if accurate descriptions are desired. In classical computer simulations, the forces required to drive the system are typically based on interatomic interaction potentials derived in part from electronic structure calculations or from experimental data. Owing to the difficulties in including polarization effects in classical force fields, most of them are based just on pairwise additive interaction potentials. At present, major efforts are underway to develop polarizable interaction potentials for biomolecular simulations. In this review, various ways of introducing explicit polarizability into biomolecular models and force fields are reviewed, and the progress that might be achieved in applying such methods to study potassium channels is described.

Item Type:Articles
Additional Information:C.D. thanks The Royal Society for a University Research Fellowship. This work was supported by grants from The Leverhulme Trust and the EPSRC.
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Illingworth, Dr Chris
Authors: Illingworth, C. J., and Domene, C.
College/School:College of Medical Veterinary and Life Sciences > School of Infection & Immunity
College of Medical Veterinary and Life Sciences > School of Infection & Immunity > Centre for Virus Research
Journal Name:Proceedings of the Royal Society of London Series A: Mathematical, Physical and Engineering Sciences
Publisher:The Royal Society
ISSN:1364-5021
ISSN (Online):1471-2946
Published Online:01 April 2009
Copyright Holders:Copyright © 2009 The Royal Society
First Published:First published in Proceedings of the Royal Society of London Series A: Mathematical, Physical and Engineering Sciences 465(2106):1701–1716
Publisher Policy:Reproduced under a Creative Commons License

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