Jakub Chalupský et al.
The journal of physical chemistry. A, 112(4), 693-699 (2008-01-08)
The vibrational motions of the model peptide unit represented by the main-chain carbonyl carbon, oxygen, nitrogen, and amide hydrogen are analyzed quantum-mechanically using formamide, cis-N-methylformamide, trans-N-methylformamide, N,N-dimethylformamide, l-alanyl-l-alanine, and N-benzoylphenylalanine as dynamical models. To make this analysis computationally feasible, the