Wang Lincong
The College of Computer Science and Technology, Jilin University, Changchun, Jilin, China.
ChemistryOpen. 2024 Dec;13(12):e202400172. doi: 10.1002/open.202400172. Epub 2024 Oct 22.
The surface area of a molecule, an inherent geometric property of its structure, plays important roles in its solvation and functioning. Here we present an accurate and robust program, sesA, for the analytic computation of solvent-excluded surface (SES) areas. The accuracy and robustness are achieved through the analytic computations of all the solvent-accessible surface (SAS) regions for a surface atom and probe-probe intersections. The detailed comparisons of the areas for a large set of protein structures by sesA and msms, a de-facto standard for analytic SAS and SES computations, confirm sesA's accuracy to a good extent and in the same time reveal significant differences between them. The unprecedented accuracy and robustness of sesA make it possible to analyze in great detail the surface areas of any molecules in general and biomolecules in particular.
分子的表面积是其结构固有的几何特性，在其溶剂化和功能发挥中起着重要作用。在此，我们展示了一个精确且稳健的程序sesA，用于溶剂可及表面（SES）面积的解析计算。通过对表面原子的所有溶剂可及表面（SAS）区域以及探针 - 探针相交进行解析计算，实现了准确性和稳健性。通过sesA和msms（解析SAS和SES计算的实际标准）对大量蛋白质结构的面积进行详细比较，在很大程度上证实了sesA的准确性，同时也揭示了它们之间的显著差异。sesA前所未有的准确性和稳健性使得详细分析任何分子，尤其是生物分子的表面积成为可能。
