| 蛋白质晶体结构刚体优化的新方法 |
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| 引用本文： | 丁玮,江凡. 蛋白质晶体结构刚体优化的新方法[J]. 物理学报, 2011, 60(4): 46103-046103 |
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| 作者姓名： | 丁玮 江凡 |
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| 作者单位： | 中国科学院物理研究所,北京凝聚态物理国家实验室,北京 100190 |
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| 基金项目： | 国家自然科学基金(批准号:10674172,10874229)资助的课题. |
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| 摘 要： | 将多元函数的变尺度法与两电子密度图的相关系数相结合,得到一种能够对蛋白质晶体结构进行刚体优化的新方法.初步测试结果表明,该方法能够明显地改善待测晶体的初始模型在晶胞中的取向和位置.而与最大似然方法相比,该方法可能更适用于搜索空间中存在大量局域极值点的情况.关键词：蛋白质晶体结构刚体优化多元函数的变尺度方法电子密度图的相关系数
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| 关 键 词： | 蛋白质晶体结构 刚体优化 多元函数的变尺度方法 电子密度图的相关系数 |
| 收稿时间： | 2010-07-06 |
A new method of rigid-body refinement for protein crystal structures |
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| Ding Wei,Jiang Fan. A new method of rigid-body refinement for protein crystal structures[J]. Acta Physica Sinica, 2011, 60(4): 46103-046103 |
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| Authors: | Ding Wei Jiang Fan |
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| Affiliation: | Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China |
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| Abstract: | A new rigid-body refinement method for protein crystal structures is described. It is based on "Variable Metric Methods in Multidimensions" and "the Electron Density Map Correlation Coefficient". Test shows that the orientation and translation of the initial models can be improved effectively by this new method. And it can escape from the local extremum and reach the global optimum more easily than the maximum likelihood method when the search space has a large number of local extremum points. |
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| Keywords: | protein crystal structures rigid-body refinement variable metric methods in multidimensions the electron density map correlation coefficient |
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