Toward an integrated computational environment for multiscale computational design of nanoscale Ion Channel semiconductors
Toward an integrated computational environment for multiscale computational design of nanoscale Ion Channel semiconductors
复制标题
面向纳米级离子通道半导体多尺度计算设计的集成计算环境
DOI：
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发表时间：
2004
期刊：
影响因子：
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通讯作者：
S. Varma
中科院分区：
文献类型：
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作者：
E. Jakobsson;J. Mashl;S. Natarajan;S. Parker;Y. Tang;S. Varma
本文描述了一个用于设计纳米级离子通道半导体的集成多尺度计算环境--离子通道工作台的设计和运行。目前的工作建立在我们实验室早期的多尺度计算[1]的基础上，在该计算中，我们表明这种方法可以提供与钾通道上的实验电生理数据密切对应的数据。本文对前人的工作进行了改进，将多尺度结合到单一的综合计算中，其中一个阶段的计算结果自动作为输入输入到其他阶段的计算中。它还采用了比以前的计算更先进的静电学和布朗动力学技术。此外，正在积极寻求将分子动力学和传输蒙特卡罗整合到离子通道工作台中。
This paper describes the design and operation of an integrated multiscale computational environment for design of nanoscale ion channel semiconductors, the Ion Channel Workbench. The present work builds on an earlier multiscale calculation from our lab [1] in which we showed that this approach could provide a close correspondence to experimental electrophysiological data on potassium channels. The current paper advances the previous work by incorporation of multiscale into a single integrated computation, in which the results of calculation at one stage automatically feed as input to calculations at other stages. It also employs more advanced electrostatics and Brownian Dynamics techniques than the previous calculations. In addition, integration of molecular dynamics and transport Monte Carlo into the Ion Channel Workbench is being actively pursued.