Accuracy and efficiency in computing electrostatic potential for an ion channel model in layered dielectric/electrolyte media
Accuracy and efficiency in computing electrostatic potential for an ion channel model in layered dielectric/electrolyte media
复制标题
计算层状电介质/电解质介质中离子通道模型静电势的准确性和效率
DOI：
10.1016/j.jcp.2013.12.017
复制
发表时间：
2014-02
影响因子：
4.1
通讯作者：
Wei Cai
中科院分区：
文献类型：
--
作者：
Huimin Lin;Huazhong Tang;Wei Cai
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 Greenʼs 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.
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影响因子：
3.7
作者：
Xu Z;Cai W;Cheng X
通讯作者：
Cheng X
DOI：
--
发表时间：
2010
期刊：
--
影响因子：
--
作者：
Huimin Lin;Zhenli Xu;Huazhong Tang;W. Cai
通讯作者：
Huimin Lin;Zhenli Xu;Huazhong Tang;W. Cai
影响因子：
3.3
作者：
Cheng, HY;Coalson, RD
通讯作者：
Coalson, RD
DOI：
10.1016/j.jmmm.2005.10.042
发表时间：
2006-03
期刊：
EPL (Europhysics Letters)
影响因子：
--
作者：
V. Jeudy;C. Gourdon
通讯作者：
V. Jeudy;C. Gourdon
DOI：
10.1017/cbo9781139108157
发表时间：
2013-02
期刊：
--
影响因子：
--
作者：
W. Cai
通讯作者：
W. Cai