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	A statistical approach to the prediction of pK(a) values in proteins
	He, Yun ; Xu, Jialin ; Pan, Xian-Ming
	2010-05-11 ; 2010-05-11 ; OCT
关键词	protein ionizable residues pKa prediction residue interaction protonation deprotonation electrostatic interaction OVOMUCOID 3RD DOMAIN CARBOXYL GROUPS ELECTROSTATIC INTERACTIONS IONIZATION EQUILIBRIA DIELECTRIC-CONSTANTS FREE-ENERGY CHARGE INTERACTIONS IONIZABLE RESIDUES SOLVATED PROTEINS TITRATABLE GROUPS Biochemistry & Molecular Biology Biophysics
中文摘要	We propose a simple model for the calculation of pK. values of ionizable residues in proteins. It is based on the premise that the pK, shift of ionizable residues is linearly correlated to the interaction between a particular residue and the local environment created by the surrounding residues. Despite its simplicity, the model displays good prediction performance. Under the sixfold cross test prediction over a data set of 405 experimental pKa values in 73 protein chains with known structures, the root-mean-square deviation (RMSD) between the experimental and calculated pKa was found to be 0.77. The accuracy of this model increases with increasing size of the data set: the RMSD is 0.609, for glutamate (the largest data set with 141 sites) and similar to 1 pH unit for lysine, with a data set containing 45 sites.
语种	英语 ; 英语
出版者	WILEY-LISS ; HOBOKEN ; DIV JOHN WILEY & SONS INC, 111 RIVER ST, HOBOKEN, NJ 07030 USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/26957]
专题	清华大学
推荐引用方式 GB/T 7714	He, Yun,Xu, Jialin,Pan, Xian-Ming. A statistical approach to the prediction of pK(a) values in proteins[J],2010, 2010, OCT.
APA	He, Yun,Xu, Jialin,&Pan, Xian-Ming.(2010).A statistical approach to the prediction of pK(a) values in proteins..
MLA	He, Yun,et al."A statistical approach to the prediction of pK(a) values in proteins".(2010).

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