蛋白质分子三维结构能量优化途径的选择

NMR方法是研究溶液中蛋白质的三维结构的重要手段,本文以BUSH ⅡA为例,对用度量矩阵距离几何法获得的初始三维结构进行了能量优化,主要探讨了蛋白质分子三维结构能量优化途径的选择问题.本文把优化过程分为三个阶段,分别采用不同的优化方式,使分子结构得到优化,对于分子量在8000左右的蛋白质而言,本方法能够获得较好符合核磁实验约束条件的分子低能构象.

PROTEIN'S THREE DIMENSIONAL STRUCTURAL REFINEMENT

NMR is an unique technique to study protein's three dimentional structure in solution. In thispaper, the way of refinement of the three dimensional structure was discussed, in which the structurewas calculated initially by metric matrix distance geometry. The refining process is divided into threesteps, in which different treatments was applied. For protein with molecular weight 8000, Our approachis efficient to obtain the structure and conformation of protein with low energy and less geometrycontraint violations.