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Title: Accuracy and efficiency in computing electrostatic potential for an ion channel model in layered dielectric/electrolyte media

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.
Authors:
;  [1] ;  [2]
  1. HEDPS, CAPT and LMAM, School of Mathematical Sciences, Peking University, Beijing 100871 (China)
  2. Department of Mathematics and Statistics, University of North Carolina at Charlotte, Charlotte, NC 28223 (United States)
Publication Date:
OSTI Identifier:
22230870
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 259; Other Information: Copyright (c) 2013 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 97 MATHEMATICAL METHODS AND COMPUTING; ACCURACY; BENCHMARKS; CYLINDERS; DIELECTRIC MATERIALS; EFFICIENCY; ELECTROLYTES; GREEN FUNCTION; IMAGES; INTEGRAL EQUATIONS; IONS; MATHEMATICAL SOLUTIONS; POTENTIALS; SOLVATION