SOLVENT-ACCESSIBLE SURFACES OF PROTEINS AND NUCLEIC-ACIDS
SOLVENT-ACCESSIBLE SURFACES OF PROTEINS AND NUCLEIC-ACIDS
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DOI：
10.1126/science.6879170
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发表时间：
1983-01-01
期刊：
影响因子：
56.9
通讯作者：
CONNOLLY, ML
中科院分区：
文献类型：
--
作者：
CONNOLLY, ML
提出了一种解析计算分子光滑三维轮廓的方法。分子表面包络可以在彩色光栅计算机显示器或实时矢量计算机图形系统上绘制。分子的面积和体积可以从这种表面表示中解析地计算出来。与大多数以前的计算机图形表示的分子，模仿电线模型或空间填充塑料球，这个表面只显示了原子，可接近溶剂。这种分析方法扩展了早期的点面数值算法，该算法已应用于酶学、合理药物设计、免疫学和理解DNA碱基序列识别等领域。
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.