Brownian Dynamics Simulation of Transport Properties in Potassium Ion Channels
Brownian Dynamics Simulation of Transport Properties in Potassium Ion Channels
复制标题
钾离子通道输运特性的布朗动力学模拟
DOI：
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发表时间：
2004
期刊：
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通讯作者：
R. Eisenberg
中科院分区：
文献类型：
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作者：
S. Aboud;D. Marreiro;M. Saraniti;R. Eisenberg
在这项工作中，自洽LangevindynamicsPoisson求解器（LDPS）被用来模拟离子通道系统中的离子输运性质。在体电解质中的电荷传输行为进行了比较的分析模型的结果。在LDPS框架内，蛋白质和脂质双层的分子结构都被明确地解释，并且通道的原子表示被嵌入在一片膜的分子结构中，包括在计算域中。
In this work, a self-consistent Langevin dynamicsPoisson solver (LDPS) is used to model the ionic transport properties in ion channel systems. The charge transport behavior in the bulk electrolyte has been compared with the results of an analytic model. Within the LDPS framework, the molecular structure of both the protein and the lipid bilayer are explicitly accounted for, and the atomistic representation of the channel is embedded in the molecular structure of a patch of membrane, included in the computational domain.