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题名: General Applicable Frequency Map for the Amide-I Mode in beta-Peptides
作者: Cai, Kaicong1, 2; Du, Fenfen1, 2; Zheng, Xuan1, 2; Liu, Jia1, 2; Zheng, Renhui3; Zhao, Juan4; Wang, Jianping4
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2016-02-18
卷: 120, 期:6, 页:1069-1079
收录类别: SCI
英文摘要: In this work, a general applicable amide-I vibrational frequency map (GA map) for beta-peptides in a number of common solvents was constructed, based on a peptide derivative, N-ethylpropionamide (NEPA). The map utilizes force fields at the ab initio computational level to accurately describe molecular structure and solute-solvent interactions, and also force fields at the molecular mechanics level to take into account long-range solute-solvent interactions. The results indicate that the GA map works reasonably for mapping the vibrational frequencies of the amide-I local-modes for beta-peptides, holding promises for understanding the complicated infrared spectra of the amide-I mode in beta-polypeptides.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35836
Appears in Collections:分子动态与稳态结构实验室_期刊论文

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作者单位: 1.Fujian Normal Univ, Coll Chem & Chem Engn, Fuzhou 350007, Fujian, Peoples R China
2.Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China
3.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Struct Chem Unstable & Stable Species Lab, Beijing 100190, Peoples R China
4.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Mol React Dynam Lab, Beijing 100190, Peoples R China
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