Smart O S, Neduvelil J G, Wang X, Wallace B A, Sansom M S
Department of Crystallography, Birkbeck College, London, England.
J Mol Graph. 1996 Dec;14(6):354-60, 376. doi: 10.1016/s0263-7855(97)00009-x.
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 graphical 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.
本文介绍了一种（HOLE）方法，该方法可用于分析贯穿离子通道结构模型的孔隙尺寸。该算法使用蒙特卡罗模拟退火程序来寻找半径可变的球体挤过通道的最佳路径。结果可以以图形方式显示，也可以用最常见的分子图形软件包进行可视化。进展包括一种分析孔隙内各向异性的方法。该方法还可用于使用简单的经验校正欧姆模型预测通道的电导。作为示例，该程序应用于霍乱毒素B亚基五聚体。确定了晶体结构与电导数据的兼容性。
