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| 蛋白质分子三维结构能量优化途径的选择 | |
| 引用本文： | 刘卫东 裴奉奎. 蛋白质分子三维结构能量优化途径的选择[J]. 波谱学杂志, 1997, 14(2): 135-142 |
| 作者姓名： | 刘卫东 裴奉奎 |
| 作者单位： | 中国科学院长春应用化学研究所应用谱学开放实验室, 长春 130022 |
| 摘 要： | 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. |
| 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 |
| 收稿时间： | 1996-10-14 |
PROTEIN''''S THREE DIMENSIONAL STRUCTURAL REFINEMENT |
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| Liu Weidong and Pei Fengkui. PROTEIN''''S THREE DIMENSIONAL STRUCTURAL REFINEMENT[J]. Chinese Journal of Magnetic Resonance, 1997, 14(2): 135-142 | |
| Authors: | Liu Weidong and Pei Fengkui |
| Affiliation: | Applied Spectroscopy Lab., Changchun Institute of Applied Chemistry, the Chinese Academy of Sciences, Changchun 130022 |
| Abstract: | 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. |
| Keywords: | Protein NMR Distance geometry Energy minimizer Molecular dynamics Simulate annealing |
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