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Solvent effect on hydrogen bonded Tyr...Asp...Arg triads: Enzymatic catalyzed model system
Yan, Shihai1; Yao, Lishan2; Kang, Baotao3; Lee, Jin Yong4
2016-12-01
发表期刊COMPUTATIONAL BIOLOGY AND CHEMISTRY
卷号65页码:140-147
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.
文章类型Article
关键词Solvent Effect Electronic Effect Electron Transfer Proton Transfer Spin-spin Coupling Constant
WOS标题词Science & Technology ; Life Sciences & Biomedicine ; Technology
DOI10.1016/j.compbiolchem.2016.10.013
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研究方向Life Sciences & Biomedicine - Other Topics ; Computer Science
WOS类目Biology ; Computer Science, Interdisciplinary Applications
WOS记录号WOS:000390498000017
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文献类型期刊论文
条目标识符http://ir.qibebt.ac.cn/handle/337004/9199
专题仿真与模拟团队
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
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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.
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