Potential of mean force for protein-protein interaction studies

doi:10.1002/prot.10031

CORC > 北京大学 > 化学与分子工程学院

	Potential of mean force for protein-protein interaction studies
	Jiang, L ; Gao, Y ; Mao, FL ; Liu, ZJ ; Lai, LH
刊名	proteins structure function and genetics
	2002
关键词	pair potentials knowledge-based potentials protein association protein-protein interaction protein recognition FREE-ENERGY CALCULATIONS LIGAND INTERACTIONS CRYSTAL-STRUCTURE 3-DIMENSIONAL STRUCTURE SCORING FUNCTION HYDROGEN-BONDS BINDING COMPLEXES INHIBITOR SPECIFICITY
DOI	10.1002/prot.10031
英文摘要	Calculating protein-protein interaction energies is crucial for understanding protein-protein associations. On the basis of the methodology of mean-field potential, we have developed an empirical approach to estimate binding free energy for protein-protein interactions. This knowledge-based approach has been used to derive distance-dependent free energies of protein complexes from a nonredundant training set in the Protein Data Bank (PDB), with a careful treatment of homology. We calculate atom pair potentials for 16 pair interactions, which can reflect the importance of hydrophobic interactions and specific hydrogen-bonding interactions. The derived potentials for hydrogen-bonding interactions show a valley of favorable interactions at a distance of approximate to3 Angstrom, corresponding to that of an established hydrogen bond. For the test set of 28 protein complexes, the calculated energies have a correlation coefficient of 0.75 compared with experimental binding free energies. The performance of the method in ranking the binding energies of different protein-protein complexes shows that the energy estimation can be applied to value binding free energies for protein-protein associations. Proteins 2002;46:190-196. (C) 2001 Wiley-Liss, Inc.; Biochemistry & Molecular Biology; Biophysics; SCI(E); 50; 2; 190-196; 46
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/210795]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Jiang, L,Gao, Y,Mao, FL,et al. Potential of mean force for protein-protein interaction studies[J]. proteins structure function and genetics,2002.
APA	Jiang, L,Gao, Y,Mao, FL,Liu, ZJ,&Lai, LH.(2002).Potential of mean force for protein-protein interaction studies.proteins structure function and genetics.
MLA	Jiang, L,et al."Potential of mean force for protein-protein interaction studies".proteins structure function and genetics (2002).