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

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journal contribution
posted on 09.02.2016, 12:09 by Kaicong Cai, Fenfen Du, Xuan Zheng, Jia Liu, Renhui Zheng, Juan Zhao, Jianping Wang
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.