蛋白质分子表面高质量网格构建技术的研究进展

Progress in High-Quality Protein Molecular Surface Mesh Generation

分子表面即分子边界,在一定程度上蕴含了分子的生物化学属性信息,对分子表面进行分析将有助于理解分子对接、识别和相互作用等问题。由于蛋白质分子表面的构造相对复杂,尤其是分子表面的网格化,因此寻求高效的算法构建高质量的蛋白质分子表面网格对生成光滑的分子表面、分子可视化及分子模拟都有着重要的意义。本文主要根据现有定义的蛋白质分子表面,针对近年来几种高质量分子表面网格构建的新技术进行了阐述,同时介绍了几款蛋白质分子表面可视化软件,并对它们的性能进行了简单的分析。

Molecular surfaceis also called molecular boundary, it contains the biological and chemical information of the protein molecule. The analysis of the molecular surface will help to understand the molecular docking, recognition and molecular interaction. While the construction of the protein molecular surface is so complicated, especially the molecular surface meshing, therefore, the efficient algorithm for generating the high-quality protein molecular surface meshes has the great significance to smooth molecular surface generation, molecular visualization and molecular simulation. According to the current definitions of the protein molecular surface, several new methods of the high-quality molecular surface mesh generation have been reviewed. Also, this paper introduces several software of the protein molecular surface visualization and makes a simple analysis about their performance.