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陆文伟,韦廷宗,李涛,杜丽琴,黄日波.一种蛋白质三维结构中残基重心的计算方法[J].广西科学,2013,20(2):132-136. [点击复制]
- LU Wen-wei,WEI Ting-zong,LI Tao,DU Li-qin,HUANG Ri-bo.An Algorithm of Calculating Protein Side Chain Centroids and Its Implementation with Python Programming Language[J].Guangxi Sciences,2013,20(2):132-136. [点击复制]
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| 一种蛋白质三维结构中残基重心的计算方法 |
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陆文伟1, 韦廷宗2, 李涛3, 杜丽琴3, 黄日波2,3
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| (1.广西大学数学与信息科学学院, 广西南宁 530004;2.广西科学院, 广西南宁 530007;3.广西大学生命科学与技术学院, 广西南宁 530004) |
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| 摘要: |
| 基于蛋白质三维结构数据PDB,给出一种蛋白质残基重心的计算方法,同时阐述该方法的python语言的实现过程.该方法不需要知道残基侧链原子的坐标,只需知道主链上原子的坐标即可计算蛋白质残基间的距离. |
| 关键词: PDB 球坐标 直角坐标 残基重心 python语言 |
| DOI： |
| 投稿时间：2012-10-11修订日期：2012-10-26 |
| 基金项目:国家973项目(2009CB724703);国家自然科学基金项目(31060125)资助。 |
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| An Algorithm of Calculating Protein Side Chain Centroids and Its Implementation with Python Programming Language |
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LU Wen-wei1, WEI Ting-zong2, LI Tao3, DU Li-qin3, HUANG Ri-bo2,3
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| (1.Science and Technology College of Mathematics and Imformation Sciences, Guangxi University, Nanning, Guangxi, 530004, China;2.Guangxi Academy of Sciences, Nanning, Guangxi, 530007, China;3.College of Life Science and Biotechnology, Guangxi University, Nanning, Guangxi, 530004, China) |
| Abstract: |
| In some applications such as protein structure prediction or molecular docking,distances between pairs of residues play an important role.Actually,this distances are those between pairs of residue centroids.This paper describes in detail an algorithm of how to calculate the residue centroids and its implement with python programming language. |
| Key words: PDB spherical coordinates cartesian coordinates residue centroid python programming language |
