jp5b11643_si_001.pdf (189.07 kB)
General Applicable Frequency Map for the Amide‑I Mode in β‑Peptides
journal contribution
posted on 2016-02-09, 12:09 authored by Kaicong Cai, Fenfen Du, Xuan Zheng, Jia Liu, Renhui Zheng, Juan Zhao, Jianping WangIn 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.