CAPRI第32～37轮竞赛中蛋白质复合物结构的预测和评估

发布时间：2018-03-21 02:25

本文选题：蛋白质分子对接　切入点：复合物结构预测　出处：《北京工业大学学报》2017年12期 　论文类型：期刊论文

【摘要】：为了探究蛋白质复合物的结构与相互作用,建立了蛋白质的分子对接方法,从2014年起参加蛋白质复合物结构预测竞赛的预测和打分竞赛.该方法首先采用结构模建方法预测单体蛋白质分子的结构,通过快速傅里叶变换进行全空间构象搜索.然后,优化蛋白质复合物构象,并采用全原子统计势函数进行评价.总结第32~37轮CAPRI竞赛结果发现,该方法在T104、T105、T111和T118比赛中挑选出了L_(RMSD)小于2.0×10~(-10)m的近天然结构.通过对比其他国际优秀课题组的方法,分析预测和打分比赛中取得的成绩和不足之处,并为后续的研究提出了改进方案与建议.
[Abstract]:In order to explore the structure of protein complexes and interactions, established the molecular docking method of protein, from 2014 onwards in the structures of protein complexes predicted race prediction and scoring contest. This method adopts the structure modeling method of structure of single protein molecules predicted by fast Fourier transform of the whole space conformation search. Then, optimization the conformation of protein complexes, and using all atom potential function was evaluated. Statistical summary of the 32~37 CAPRI competition results show that this method in T104, T105, T111 and T118 were selected to match the L_ (RMSD) is less than 2 * 10~ (-10) near the native structure of M. By comparing with other methods of international outstanding research group the obtained analysis prediction and scoring game of the achievements and shortcomings, and for the subsequent research put forward the improvement scheme and suggestion.

【作者单位】：江苏理工学院电气信息工程学院生物信息与医药工程研究所;
【基金】：NSFC-广东联合基金(第二期)超级计算科学应用研究专项(U1501501) 国家自然科学基金资助项目(11647146,81603852) 江苏省六大人才高峰资助项目(2016-XYDXXJS-020) 江苏省产学研前瞻资助项目(BY2016030-06)
【分类号】：O629.73;TB33

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