分子表面的计算机表示

Representation for the Molecular Surface

提出了一种用于生成分子光滑表面的新算法．该算法从分布在一个包含整个分子表面的椭球上的三角网络开始，逐步收缩网络直到所有的三角形最佳贴近分子表面．所使用的收缩包络椭球的技术只要稍加修改就可用于蛋白质空腔的表示．

A new method for the representation of smooth molecular surface was proposed. The embracing surface, which started from a triangular mesh built on an ellipsoid embracing the whole molecular surface, is deflated stepwise until all the triangles will stick the surface of the molecule. This method can be easily used to get the cavity of the protein.