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提出了把简化的接触表面静电互补模型与溶剂化能模型相结合的新的 Docking计算方法 .编写了计算模拟程序 ESCOLD,并用于酶 -短肽体系的 Docking计算 .对 3个已知 X射线晶体结构的酶 -抑制剂肽链复合物中的六肽用 ESCOLD重新进行了 Docking计算 .用溶剂化能作为评价函数 ,正确地预测出接近实验结果的六肽取向 .
A new Docking method was proposed to combine the simplified model of surface electrostatic compatibility with the solvation energy model.The computational program ESCOLD was programmed and used for Docking calculation of the enzyme-short peptide system.The three known X-ray crystallography The hexapeptide of the constructed enzyme-inhibitor peptide complex was redefined with ESCOLD for Docking calculations. Solvation energy was used as an evaluation function to correctly predict hexapeptide orientations close to experimental results.