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Molecular mechanics force field-based general map for the solvation effect on amide I probe of peptide in different micro-environments

文献类型：期刊论文

作者Cai, Kaicong1; Su, Tingting1; Lin, Shen1; Zheng, Renhui2
刊名SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
出版日期2014-01-03
卷号117页码:548-556
关键词Infrared Spectroscopy Amide i Mode Frequency Map Molecular Mechanics Force Field Peptide
ISSN号1386-1425
DOI10.1016/j.saa.2013.08.058
英文摘要A general electrostatic potential map based on molecular mechanics force field for modeling the amide I frequency is presented. This map is applied to N-methylacetamide (NMA) and designed to be transferable in different micro-environments. The electrostatic potentials from solvent and peptide side chain are projected on the amide unit of NMA to induce the frequency shift of amide I mode. It is shown that the predicted amide I frequency reproduces the experimental data satisfactorily, especially when NMA in polar solvents. The amide I frequency shift is largely determined by the solvents in aqueous solution while it is dominated by the local structure of peptide in other solvent environments. The map parameters are further applied on NMA-MeOH system and the obtained IR spectra show doublet peak profile with negligible deviation from the experimental data, suggesting the usefulness of this general map for providing information about vibrational parameters of amide motions of peptide in different environments. (C) 2013 Elsevier B.V. All rights reserved.
语种英语
WOS记录号WOS:000328179900073
出版者PERGAMON-ELSEVIER SCIENCE LTD
源URL[http://ir.iccas.ac.cn/handle/121111/50971]  
专题中国科学院化学研究所
通讯作者Cai, Kaicong
作者单位1.Fujian Normal Univ, Coll Chem & Chem Engn, Fuzhou 350007, Fujian, Peoples R China
2.Chinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714		 Cai, Kaicong,Su, Tingting,Lin, Shen,et al. Molecular mechanics force field-based general map for the solvation effect on amide I probe of peptide in different micro-environments[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2014,117:548-556.
APA Cai, Kaicong,Su, Tingting,Lin, Shen,&Zheng, Renhui.(2014).Molecular mechanics force field-based general map for the solvation effect on amide I probe of peptide in different micro-environments.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,117,548-556.
MLA Cai, Kaicong,et al."Molecular mechanics force field-based general map for the solvation effect on amide I probe of peptide in different micro-environments".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 117(2014):548-556.

入库方式： OAI收割

来源：化学研究所

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