title: General Applicable Frequency Map for the Amide-I Mode in β-Peptides.
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.
authors.affiliation: College of Chemistry and Chemical Engineering, Fujian Normal University , Fuzhou, Fujian 350007, P. R. China.|Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry , Xiamen, Fujian 361005, P. R. China.
authors.forename: Kaicong
authors.initials: K
authors.lastname: Cai
authors.affiliation: College of Chemistry and Chemical Engineering, Fujian Normal University , Fuzhou, Fujian 350007, P. R. China.|Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry , Xiamen, Fujian 361005, P. R. China.
authors.forename: Fenfen
authors.initials: F
authors.lastname: Du
authors.affiliation: College of Chemistry and Chemical Engineering, Fujian Normal University , Fuzhou, Fujian 350007, P. R. China.|Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry , Xiamen, Fujian 361005, P. R. China.
authors.forename: Xuan
authors.initials: X
authors.lastname: Zheng
authors.affiliation: College of Chemistry and Chemical Engineering, Fujian Normal University , Fuzhou, Fujian 350007, P. R. China.|Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry , Xiamen, Fujian 361005, P. R. China.
authors.forename: Jia
authors.initials: J
authors.lastname: Liu
authors.affiliation: Beijing National Laboratory for Molecular Sciences, Structural Chemistry of Unstable and Stable Species Laboratory, Institute of Chemistry, Chinese Academy of Sciences , Beijing 100190, P. R. China.
authors.forename: Renhui
authors.initials: R
authors.lastname: Zheng
authors.affiliation: Beijing National Laboratory for Molecular Sciences, Molecular Reaction Dynamics Laboratory, Institute of Chemistry, Chinese Academy of Sciences , Beijing 100190, P. R. China.
authors.forename: Juan
authors.initials: J
authors.lastname: Zhao
authors.affiliation: Beijing National Laboratory for Molecular Sciences, Molecular Reaction Dynamics Laboratory, Institute of Chemistry, Chinese Academy of Sciences , Beijing 100190, P. R. China.
authors.forename: Jianping
authors.initials: J
authors.lastname: Wang
mesh_terms: D000577:Amides / Q000737:chemistry*; D010455:Peptides / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D000577:Amides; D010455:Peptides