中国科学院青岛生物能源与过程研究所机构知识库
Advanced  
QIBEBT-IR  > 仿真与模拟团队  > 期刊论文
Title:
Solvent effect on hydrogen bonded Tyr...Asp...Arg triads: Enzymatic catalyzed model system
Author: Yan, Shihai1; Yao, Lishan2; Kang, Baotao3; Lee, Jin Yong4
Source: COMPUTATIONAL BIOLOGY AND CHEMISTRY
Issued Date: 2016-12-01
Volume: 65, Pages:140-147
Keyword: Solvent effect ; Electronic effect ; Electron transfer ; Proton transfer ; Spin-spin coupling constant
DOI: 10.1016/j.compbiolchem.2016.10.013
DOC Type: Article
English Abstract: 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 Headings: Science & Technology ; Life Sciences & Biomedicine ; Technology
WOS Subject: Biology ; Computer Science, Interdisciplinary Applications
WOS Subject Extended: Life Sciences & Biomedicine - Other Topics ; Computer Science
WOS Keyword Plus: DENSITY-FUNCTIONAL THEORY ; STATE PROTON-TRANSFER ; AB-INITIO ; TRICHODERMA-REESEI ; ELECTRON-AFFINITY ; SERINE PROTEASES ; MECHANISM ; SITE ; IMPLEMENTATION ; MOLECULES
Indexed Type: SCI
Language: 英语
WOS ID: WOS:000390498000017
Citation statistics:
Content Type: 期刊论文
URI: http://ir.qibebt.ac.cn/handle/337004/9199
Appears in Collections:仿真与模拟团队_期刊论文

Files in This Item:

There are no files associated with this item.


description.institution: 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

Recommended Citation:
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.
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[Yan, Shihai]'s Articles
[Yao, Lishan]'s Articles
[Kang, Baotao]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[Yan, Shihai]‘s Articles
[Yao, Lishan]‘s Articles
[Kang, Baotao]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
Add to CiteULike Add to Connotea Add to Del.icio.us Add to Digg Add to Reddit
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace