10.1021/acs.jpcb.5b11643.s001
Kaicong Cai
Kaicong
Cai
Fenfen Du
Fenfen
Du
Xuan Zheng
Xuan
Zheng
Jia Liu
Jia
Liu
Renhui Zheng
Renhui
Zheng
Juan Zhao
Juan
Zhao
Jianping Wang
Jianping
Wang
General Applicable Frequency Map for the Amide‑I
Mode in β‑Peptides
American Chemical Society
2016
GA map works
frequency
force fields
General Applicable Frequency Map
peptide
NEPA
solute
interaction
vibrational
2016-02-09 12:09:41
Journal contribution
https://acs.figshare.com/articles/journal_contribution/General_Applicable_Frequency_Map_for_the_Amide_I_Mode_in_Peptides/2075650
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, <i>N</i>-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.