A computational study of ion conductance in the KcsA K+ channel using a Nernst-Planck model with explicit resident ions

doi:10.1063/1.3268774

	A computational study of ion conductance in the KcsA K+ channel using a Nernst-Planck model with explicit resident ions
	Jung, Yong-Woon 1; Lu, Benzhuo2 ; Mascagni, Michael 1,3,4
	2009-12-07
发表期刊	JOURNAL OF CHEMICAL PHYSICS
ISSN	0021-9606
卷号	131 期号:21 页码:10
摘要	The biophysical mechanisms underlying the relationship between the structure and function of the KcsA K+ channel are described. Because of the conciseness of electrodiffusion theory and the computational advantages of a continuum approach, the Nernst-Planck (NP) type models, such as the Goldman-Hodgkin-Katz and Poisson-NP (PNP) models, have been used to describe currents in ion channels. However, the standard PNP (SPNP) model is known to be inapplicable to narrow ion channels because it cannot handle discrete ion properties. To overcome this weakness, the explicit resident ions NP (ERINP) model was formulated, which applies a local explicit model where the continuum model fails. Then, the effects of the ERI Coulomb potential, the ERI induced potential, and the ERI dielectric constant for ion conductance were tested in the ERINP model. The current-voltage (I-V) and current-concentration (I-C) relationships determined in the ERINP model provided biologically significant information that the traditional continuum model could not, explicitly taking into account the effects of resident ions inside the KcsA K+ channel. In addition, a mathematical analysis of the K+ ion dynamics established a tight structure-function system with a shallow well, a deep well, and two K+ ions resident in the selectivity filter. Furthermore, the ERINP model not only reproduced the experimental results with a realistic set of parameters, but it also reduced CPU costs. (C) 2009 American Institute of Physics. [doi:10.1063/1.3268774]
DOI	10.1063/1.3268774
语种	英语
资助项目	Academy of Mathematics and Systems Science (AMSS) in the Chinese Academy of Sciences (CAS) ; State Key Laboratory of Scientific and Engineering Computing (LSEC), China
WOS研究方向	Physics
WOS类目	Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000272494300040
出版者	AMER INST PHYSICS
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/8084
专题	计算数学与科学工程计算研究所
通讯作者	Jung, Yong-Woon
作者单位	1.Florida State Univ, Dept Math, Tallahassee, FL 32306 USA 2.Chinese Acad Sci, Acad Math & Syst Sci, Inst Computat Math & Sci Engn Comp, Beijing 100190, Peoples R China 3.Florida State Univ, Dept Comp Sci, Tallahassee, FL 32306 USA 4.Florida State Univ, Dept Comp Sci, Tallahassee, FL 32306 USA
推荐引用方式 GB/T 7714	Jung, Yong-Woon,Lu, Benzhuo,Mascagni, Michael. A computational study of ion conductance in the KcsA K+ channel using a Nernst-Planck model with explicit resident ions[J]. JOURNAL OF CHEMICAL PHYSICS,2009,131(21):10.
APA	Jung, Yong-Woon,Lu, Benzhuo,&Mascagni, Michael.(2009).A computational study of ion conductance in the KcsA K+ channel using a Nernst-Planck model with explicit resident ions.JOURNAL OF CHEMICAL PHYSICS,131(21),10.
MLA	Jung, Yong-Woon,et al."A computational study of ion conductance in the KcsA K+ channel using a Nernst-Planck model with explicit resident ions".JOURNAL OF CHEMICAL PHYSICS 131.21(2009):10.