Zinc binding in proteins and solution A simple but accurate nonbonded representation

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	Zinc binding in proteins and solution A simple but accurate nonbonded representation
	STOTE RH ; KARPLUS M
刊名	PROTEINS-STRUCTURE FUNCTION AND GENETICS
	1995
卷号	23 期号:1 页码:12-31
关键词	Carbonic Anhydrase-ii Absorption Fine-structure Molecular Mechanics Calculations Active-site Dynamics X-ray-diffraction Carboxypeptidase-a Free-energy Proton-transfer Hydrogen-bond Monte-carlo
ISSN号	0887-3585
英文摘要	Force field parameters that use a combination of Lennard-Jones and electrostatic interactions are developed for divalent zinc and tested in solution and protein simulations, It is shown that the parameter set gives free energies of solution in good agreement with experiment. Molecular dynamics simulations of carboxypeptidase A and carbonic anhydrase are performed with these zinc parameters and the CHARMM 22 beta all-atom parameter set, The structural results are as accurate as those obtained in published simulations that use specifically bonded models for the zinc ion and the AMBER force field, The inclusion of longer-range electrostatic interactions by use of the Extended Electrostatics model is found to improve the equilibrium conformation of the active site. It is concluded that the present parameter set, which permits different coordination geometries and ligand exchange for the zinc ion, can be employed effectively for both solution and protein simulations of zinc-containing systems. (C) 1995 Wiley-Liss, Inc.
语种	英语
公开日期	2011-07-22
内容类型	期刊论文
源URL	[http://ir.yic.ac.cn/handle/133337/4718]
专题	烟台海岸带研究所_科研共享资源
推荐引用方式 GB/T 7714	STOTE RH,KARPLUS M. Zinc binding in proteins and solution A simple but accurate nonbonded representation[J]. PROTEINS-STRUCTURE FUNCTION AND GENETICS ,1995,23(1):12-31.
APA	STOTE RH,&KARPLUS M.(1995).Zinc binding in proteins and solution A simple but accurate nonbonded representation.PROTEINS-STRUCTURE FUNCTION AND GENETICS ,23(1),12-31.
MLA	STOTE RH,et al."Zinc binding in proteins and solution A simple but accurate nonbonded representation".PROTEINS-STRUCTURE FUNCTION AND GENETICS 23.1(1995):12-31.