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引用次数: 0
摘要
分子的表面积是分子结构固有的几何特性,在分子的溶解和功能发挥中起着重要作用。在此,我们介绍一种精确而稳健的程序--sesA,用于分析计算溶剂排除表面(SES)面积。通过分析计算表面原子和探针-探针交叉点的所有溶剂可及表面(SAS)区域,实现了程序的准确性和稳健性。sesA 和 msms(分析 SAS 和 SES 计算的事实标准)对大量蛋白质结构的面积进行了详细比较,结果在很大程度上证实了 sesA 的准确性,同时也揭示了两者之间的显著差异。sesA 史无前例的准确性和稳健性使其能够对任何分子,尤其是生物大分子的表面积进行详细分析。
sesA: A Program for the Analytic Computation of Solvent-Excluded Surface Areas.
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.
期刊介绍:
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