关键词: 蛋白质, NMR, 距离几何法, 能量最小化法, 分子动力学法, 模拟退火法

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

Key words: Protein, NMR, Distance geometry, Energy minimizer, Molecular dynamics, Simulate annealing