确定蛋白质-短肽复合物结构的新方法

高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (11): 1742.

确定蛋白质-短肽复合物结构的新方法

李菲¹, 李惟², 沈家骢¹

1. 教育部超分子结构与谱学开放研究实验室, 吉林大学理论化学研究所;
2. 吉林大学生命科学学院分子生物学系, 长春 130023

收稿日期:2000-05-24 出版日期:2000-11-24 发布日期:2000-11-24
通讯作者: 李　菲(1959年出生),女,博士,副教授,从事理论化学计算研究.
基金资助:
国家自然科学基金(批准号:29674011);吉林大学理论化学计算国家重点实验室资助

A Novel Computational Algorithm for Determining the Structure of Protein-phage Peptide Complexes

LI Fei¹, LI Wei², SHEN Jia-Cong¹

1. Key Laboratory of Supramolecular Structure and Spectroscopy of Educational Ministry, Institute of Theoretical Chemistry;
2. Department of Molecular Biology, College of Life Science, Jilin University, Changchun 130023, China

Received:2000-05-24 Online:2000-11-24 Published:2000-11-24

摘要/Abstract

关键词: 对接方法, 接触表面几何匹配, 蛋白质-短肽复合物

Abstract: A novel docking algorithm based on the geometric match is proposed for protein-phage peptide complexes. The radii of gyration of protein-phage peptide complexes are used as the criterion of geometric match on the interface, which can be used to screen out the ligand structures with a good geometry fit without any prior description for the contact surface. The energy is evaluated for the structures with a good geometry fit. The algorithm is used to calculate the rigid and flexible docking of four protein phage peptide complexes and predict successfully the native like structures of phage peptides.

Key words: Docking calculation, Geometric fit on surface, Protein-phage peptide complexes

中图分类号:

O641.3

TrendMD:

李菲, 李惟, 沈家骢. 确定蛋白质-短肽复合物结构的新方法. 高等学校化学学报, 2000, 21(11): 1742.

LI Fei, LI Wei, SHEN Jia-Cong. A Novel Computational Algorithm for Determining the Structure of Protein-phage Peptide Complexes. Chem. J. Chinese Universities, 2000, 21(11): 1742.