ANALYTICAL MOLECULAR-SURFACE CALCULATION
ANALYTICAL MOLECULAR-SURFACE CALCULATION
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DOI：
10.1107/s0021889883010985
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发表时间：
1983-01-01
影响因子：
6.1
通讯作者：
CONNOLLY, ML
中科院分区：
文献类型：
--
作者：
CONNOLLY, ML
本文提出了一种计算分子货车德瓦耳斯面中溶剂可及部分的计算机算法。溶剂分子被模拟为球体。实际上，这个球体在分子上滚动，以产生光滑的外表面轮廓。该曲面轮廓由在圆弧处连接的球体和圆环体的片段组成。球、环面和圆弧由原子坐标、货车德瓦尔斯半径和探针半径的解析表达式定义。每个表面块的面积可以通过分析计算，并且表面可以显示在矢量或光栅计算机图形系统上。这些方法对于研究蛋白质和核酸的结构和相互作用是有用的。
A computer algorithm is presented for calculating the part of the van der Waals surface of molecule that is accessible to solvent. The solvent molecule is modeled by a sphere. This sphere is, in effect, rolled over the molecule to generate a smooth outer-surface contour. This surface contour is made up of pieces of spheres and tori that join at circular arcs. The spheres, tori and arcs are defined by analytical expressions in terms of the atomic coordinates, van der Waals radii and the probe radius. The area of each surface piece may be calculated analytically and the surface may be displayed on either vector or raster computer-graphics systems. These methods are useful for studying the structure and interactions of proteins and nucleic acids.