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	Computational Simulations of Zinc Enzyme: Challenges and Recent Advances
	Wu Ruibo ; Cao Zexing ; Cao ZX(曹泽星) ; Zhang Yingkai
	2012-06-24
关键词	zinc enzyme QM/MM molecular dynamics simulation force field reaction mechanism coordination geometry
英文摘要	Zinc enzymes play a variety of essential biological roles, and their functions and/or structural organizations are critically dependent on the zinc binding site. However, the zinc coordination shell is so complicated that an accurate and powerful theoretical simulation protocol is highly required in calculation. Herein, we review the recent studies of the selected zinc enzymes by the state-of-the-art combined quantum mechanism/molecular mechanism molecular dynamics (QM/MM MD) simulations in probing the reaction mechanism and revealing the relationship of structure and function. Meanwhile, the accuracy of all the current available pairwise force fields to describe zinc coordination structure is very poor, so the recent development of force fields for zinc enzyme is also presented. By the end of this review, some prospects and suggestions are given for further exploration of zinc enzyme.
语种	英语
出版者	CHINESE ACAD SCIENCES
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/15247]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Wu Ruibo,Cao Zexing,Cao ZX,et al. Computational Simulations of Zinc Enzyme: Challenges and Recent Advances[J],2012.
APA	Wu Ruibo,Cao Zexing,曹泽星,&Zhang Yingkai.(2012).Computational Simulations of Zinc Enzyme: Challenges and Recent Advances..
MLA	Wu Ruibo,et al."Computational Simulations of Zinc Enzyme: Challenges and Recent Advances".(2012).

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