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	Accuracy and efficiency in computing electrostatic potential for an ion channel model in layered dielectric/electrolyte media
	Lin, Huimin ; Tang, Huazhong ; Cai, Wei
	2014
关键词	Poisson-Boltzmann equation Layered electrolytes and dielectrics Image charge method Ion channels The explicit/implicit hybrid solvation model BOUNDARY INTEGRAL-EQUATIONS POISSON-BOLTZMANN EQUATION REACTION FIELD SIMULATIONS DOMAINS
英文摘要	This paper will investigate the numerical accuracy and efficiency in computing the electrostatic potential for a finite-height cylinder, used in an explicit/implicit hybrid solvation model for ion channel and embedded in a layered dielectric/electrolyte medium representing a biological membrane and ionic solvents. A charge locating inside the cylinder cavity, where ion channel proteins and ions are given explicit atomistic representations, will be influenced by the polarization field of the surrounding implicit dielectric/electrolyte medium. Two numerical techniques, a specially designed boundary integral equation method and an image charge method, will be investigated and compared in terms of accuracy and efficiency for computing the electrostatic potential. The boundary integral equation method based on the three-dimensional layered Green's functions provides a highly accurate solution suitable for producing a benchmark reference solution, while the image charge method is found to give reasonable accuracy and highly efficient and viable to use the fast multipole method for interactions of a large number of charges in the atomistic region of the hybrid solvation model. (C) 2013 Elsevier Inc. All rights reserved.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000329506500027&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Computer Science, Interdisciplinary Applications; Physics, Mathematical; SCI(E); 1; ARTICLE; wcai@uncc.edu; 488-512; 259
语种	英语
出处	SCI
出版者	计算物理学杂志
内容类型	其他
源URL	[http://hdl.handle.net/20.500.11897/157403]
专题	数学科学学院 工学院
推荐引用方式 GB/T 7714	Lin, Huimin,Tang, Huazhong,Cai, Wei. Accuracy and efficiency in computing electrostatic potential for an ion channel model in layered dielectric/electrolyte media. 2014-01-01.

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