蛋白质三维结构预测问题的求解方法  

The solution to the protein structure prediction

作　　者：许如初[1] 李红华[1] 

机构地区：[1]华中科技大学计算机科学与技术学院,湖北武汉430074

出　　处：《华中科技大学学报（自然科学版）》2007年第9期98-100,共3页Journal of Huazhong University of Science and Technology(Natural Science Edition)

基　　金：国家重点基础研究发展计划资助项目(G1998030600);国家自然科学基金资助项目(10471051)

摘　　要：对蛋白质结构预测问题进行了描述,根据蛋白质结构预测问题在三维欧氏空间的连续模型,通过拟物策略找到了相应的数学模型.由于引入了弹性势能和嵌入势能,将一个有约束的问题转化为一个无约束的问题,并在梯度下降法求解的基础上,设计出一种变步长梯度下降的求解方法.通过实例检测,变步长梯度下降法比梯度下降法大大节省了计算时间,且所得结果的能量比梯度下降法所得结果的能量更低.The problem of the protein structure prediction was described. According to the continuous model of the 3D Euclidean space for protein structure prediction which is proposed in the international. A related arithmetic model was found through quasiphysical ways. As the elasticity potential energy and the press potential energy are leaded into, so that a bondage problem is transformed into a nonbondage problem, and a resolvent of grads-decline by advanced step is formulated on the basis of the resolvent of grads-decline. In all test cases, it was far more fast than the resolvent of grads-decline and it＇s energy of results was far more low than the resolvent of grads-decline.

关 键 词：蛋白质结构预测 拟物算法 折叠 弹性势能 嵌入势能 

分 类 号：TP301.6[自动化与计算机技术—计算机系统结构]