南京大学学报(自然科学版) ›› 2023, Vol. 59 ›› Issue (6): 919927.doi: 10.13232/j.cnki.jnju.2023.06.002
Chenbo Feng, Weiqiang Ma, Run Cheng, Jun Wang()
摘要:
疏水相互作用是一种十分复杂的非线性多体等效相互作用,在蛋白质折叠中发挥着主导作用,对蛋白质溶剂可及表面积(SASA)的分析是刻画该作用的重要手段.为了解决SASA解析或数值方法难以平衡计算成本和精确度的问题,将机器学习方法应用于蛋白质SASA的预测中.与传统的典型方法进行比较,该方法得到的结果,误差小了一个数量级,计算速度比解析方法提升了近两个数量级.将该方法拓展到基于蛋白质粗粒化结构的SASA预测上,也取得了良好的结果.该方法为蛋白质物理的研究提供了新的高效计算工具.
中图分类号:
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