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提出一种能精确而有效的计算方法,用于计算分子各种表面积如容剂可及性表面积、范德华表面积和体积,对计算蛋白质溶剂化能、表征分子形状、计算药物分子在蛋白质分子表面的对接及预测有机小分子生物活性均有重要意义。本文针对n个单位点电荷在单位球面上均匀分布问题-Thomson问题,采用Metropolis Monte Carlo模拟退火方法数值求解,得到了与其它方法一致的结果,并用于小分子和大分子的容剂可及性表面积及范德华表面积和体积的快速计算,提出采用高时斯定理计算分子体积的新方法,结果很好。
An accurate and effective calculation method is proposed to calculate the surface area of a molecule such as the accessible surface area of a solvent, the van der Waals surface area and the volume, to calculate the solvating energy of the protein, to characterize the molecular shape, to calculate the molecular weight of the drug molecule on the surface of the protein molecule Docking and prediction of biological activity of small organic molecules are of great significance. In this paper, the problem of uniform distribution of n unit points on a unit sphere-Thomson problem is solved numerically using the Metropolis Monte Carlo simulated annealing method. The results are consistent with those obtained by other methods and used for the solvent accessibility of small molecules and macromolecules Surface area and the rapid calculation of van der Waals surface area and volume, a new method to calculate the molecular volume using the Gauss’s theorem is proposed. The result is very good.