Extensive ab initio vibrational analyses were performed for three series of dimer systems consisting of two trans-NMA molecules varying the intermolecular distance. i.e., α-helical, parallel, and antiparallel β-sheet conformations. Using the Hessian matrix reconstruction method, the local amide I mode frequencies of each peptide and the coupling constants were obtained for a number of NMA dimer and GD conformations.
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry