GEPOL - AN IMPROVED DESCRIPTION OF MOLECULAR-SURFACES .1. BUILDING THE SPHERICAL SURFACE SET
GEPOL - AN IMPROVED DESCRIPTION OF MOLECULAR-SURFACES .1. BUILDING THE SPHERICAL SURFACE SET
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DOI：
10.1002/jcc.540110907
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发表时间：
1990-10-01
影响因子：
3
通讯作者：
SILLA, E
中科院分区：
文献类型：
--
作者：
PASCUALAHUIR, JL;SILLA, E
详细介绍了 GEPOL 程序用于计算理查兹定义的分子表面 (MS) 的算法。 GEPOL 与其他算法一样，从一组具有范德华半径的球体开始，以分子的原子或原子团为中心。 GEPOL 通过首先搜索溶剂无法进入的空间并随后用一组新的球体填充它们来计算 MS。在这里，我们研究该方法及其参数的行为，并提供几个应用示例。
The algorithm used by the program GEPOL to compute the Molecular Surface (MS), as defined by Richards, is presented in detail. GEPOL starts like other algorithms from a set of spheres with van der Waals radii, centered on the atoms or group of atoms of the molecule. GEPOL computes the MS by first searching the spaces inaccessible to the solvent and consequently filling them with a new set of spheres. Here we study the behavior of the method with its parameters, presenting several examples of application.