Connolly M L
Science. 1983 Aug 19;221(4612):709-13. doi: 10.1126/science.6879170.
A method is presented for analytically calculating a smooth, three-dimensional contour about a molecule. The molecular surface envelope may be drawn on either color raster computer displays or real-time vector computer graphics systems. Molecular areas and volumes may be computed analytically from this surface representation. Unlike most previous computer graphics representations of molecules, which imitate wire models or space-filling plastic spheres, this surface shows only the atoms that are accessible to solvent. This analytical method extends the earlier dot surface numerical algorithm, which has been applied in enzymology, rational drug design, immunology, and understanding DNA base sequence recognition.
本文介绍了一种用于解析计算分子周围光滑三维轮廓的方法。分子表面包络可以绘制在彩色光栅计算机显示器或实时矢量计算机图形系统上。分子面积和体积可以从这种表面表示中解析计算出来。与大多数以前模仿线模型或空间填充塑料球的分子计算机图形表示不同，这种表面只显示溶剂可及的原子。这种解析方法扩展了早期的点表面数值算法，该算法已应用于酶学、合理药物设计、免疫学以及理解DNA碱基序列识别。
