The calculations for a number of N-methylacetamide (NMA)-water complexes were done to study hydration effects on the molecular structure and amide I mode frequency of a prototype peptide molecule, NMA. A multivariate least-square fitting method was used to find out effective transition charges of six NMA sites. The theory was applied to study vibrational frequency shift of the amide I mode of NMA in liquid water.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry