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General Applicable Frequency Map for the Amide-I Mode in β-Peptides
Kaicong Cai1,2, Fenfen Du1,2, Xuan Zheng1,2
1College of Chemistry and Chemical Engineering, Fujian Normal University , Fuzhou, Fujian 350007, P. R. China.
Abstract:
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.
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