General Applicable Frequency Map for the Amide-I Mode in β-Peptides

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• 作者：Kaicong Cai ; Fenfen Du ; Xuan Zheng ; Jia Liu ; Renhui Zheng ; Juan Zhao ; Jianping Wang
• 刊名：Journal of Physical Chemistry B
• 出版年：2016
• 出版时间：February 18, 2016
• 年：2016
• 卷：120
• 期：6
• 页码：1069-1079
• 全文大小：550K
• ISSN：1520-5207

文摘

In this work, a general applicable amide-I vibrational frequency map (GA map) for β-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 β-peptides, holding promises for understanding the complicated infrared spectra of the amide-I mode in β-polypeptides.