Solvent effect on hydrogen bonded Tyr...Asp...Arg triads: Enzymatic catalyzed model system

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	Solvent effect on hydrogen bonded Tyr...Asp...Arg triads: Enzymatic catalyzed model system
	Yan, Shihai 1; Yao, Lishan 2; Kang, Baotao 3; Lee, Jin Yong 4
刊名	COMPUTATIONAL BIOLOGY AND CHEMISTRY
	2016-12-01
卷号	65 页码:140-147
关键词	Solvent effect Electronic effect Electron transfer Proton transfer Spin-spin coupling constant
英文摘要	The hydrogen bond plays a vital role in structural arrangement, intermediate state stabilization, materials function, and biological activity of certain enzymatic reactions. The solvent and electronic effects on hydrogen bonds are illustrated employing the polarizable contimuum model at B3LYP/6-311++G(d,p) level. Geometry optimizations reflect the significant solvent and electronic effect. The proton departs spontaneously upon oxidation from the hydroxyl group of tyrosyl in hydrogen bonded Tyr...Asp...Arg triads in both gas phase and solvents. The electron transfer isomers are observed for anionic triads, no matter what the solvent is. The difference of distance between two hydrogen bonds is enlarged in solvent as compared to that in gas phase. The electronic effect on IR spectra is distinctive. The tyrosyl fragment tends' to be oxidized and the arginine moiety is easier to bind an excess electron. The variations of chemical shift and spin-spin coupling constant are more significant upon electron transfer than upon solvent dielectric constant. The augmentation of solvent dielectric constant stabilizes the system, enhances the difference of isomers, and increases the vertical ionization potential and vertical electron affinity values. (C) 2016 Elsevier Ltd. All rights reserved.
WOS标题词	Science & Technology ; Life Sciences & Biomedicine ; Technology
类目[WOS]	Biology ; Computer Science, Interdisciplinary Applications
研究领域[WOS]	Life Sciences & Biomedicine - Other Topics ; Computer Science
关键词[WOS]	DENSITY-FUNCTIONAL THEORY ; STATE PROTON-TRANSFER ; AB-INITIO ; TRICHODERMA-REESEI ; ELECTRON-AFFINITY ; SERINE PROTEASES ; MECHANISM ; SITE ; IMPLEMENTATION ; MOLECULES
收录类别	SCI
语种	英语
WOS记录号	WOS:000390498000017
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/9199]
专题	青岛生物能源与过程研究所_仿真模拟团队
作者单位	1.Qingdao Agr Univ, Coll Chem & Pharmaceut Sci, Qingdao 266109, Peoples R China 2.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Lab Biofuels, Qingdao 266061, Peoples R China 3.Univ Jinan, Sch Chem & Chem Engn, Jinan 250022, Peoples R China 4.Sungkyunkwan Univ, Dept Chem, Suwon 440746, South Korea
推荐引用方式 GB/T 7714	Yan, Shihai,Yao, Lishan,Kang, Baotao,et al. Solvent effect on hydrogen bonded Tyr...Asp...Arg triads: Enzymatic catalyzed model system[J]. COMPUTATIONAL BIOLOGY AND CHEMISTRY,2016,65:140-147.
APA	Yan, Shihai,Yao, Lishan,Kang, Baotao,&Lee, Jin Yong.(2016).Solvent effect on hydrogen bonded Tyr...Asp...Arg triads: Enzymatic catalyzed model system.COMPUTATIONAL BIOLOGY AND CHEMISTRY,65,140-147.
MLA	Yan, Shihai,et al."Solvent effect on hydrogen bonded Tyr...Asp...Arg triads: Enzymatic catalyzed model system".COMPUTATIONAL BIOLOGY AND CHEMISTRY 65(2016):140-147.