HOLE: A program for the analysis of the pore dimensions of ion channel structural models
HOLE: A program for the analysis of the pore dimensions of ion channel structural models
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DOI：
10.1016/s0263-7855(97)00009-x
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发表时间：
1996-12-01
影响因子：
2.9
通讯作者：
Sansom, MSP
中科院分区：
文献类型：
--
作者：
Smart, OS;Neduvelil, JG;Sansom, MSP
提出了一种分析离子通道结构模型中孔的尺寸的方法（HOLE）。该算法采用蒙特卡罗模拟退火过程，以找到最佳的路径与可变半径的球体挤压通过通道。结果可以以图形方式显示或使用最常见的分子图形软件包进行可视化。进展包括分析孔隙内各向异性的方法。该方法也可以用于预测使用一个简单的经验校正欧姆模型的通道的电导。作为一个例子，该程序被应用到霍乱毒素B亚基五聚体。建立了晶体结构和电导数据的相容性。(C)1996年爱思唯尔科学公司
A method (HOLE) that allows the analysis of the dimensions of the pore running through a structural model of an ion channel is presented. The algorithm uses a Monte Carlo simulated annealing procedure to find the best route for a sphere with variable radius to squeeze through the channel. Results can be displayed in a graphical fashion or visualized with most common molecular graphics packages. Advances include a method to analyze the anisotropy within a pore. The method can also be used to predict the conductance of channels using a simple empirically corrected ohmic model. As an example the program is applied to the cholera toxin B-subunit pentamer. The compatibility of the crystal structure and conductance data is established. (C) 1996 Elsevier Science Inc.