Amide I IR, VCD, and 2D IR Spectra of polypeptide and Ubiquitin: Numerical simulation studies

A computational scheme were established for numerical simulations of amide I IR absorption, vibrational circular dichroism (VCD), and 2D IR photon echo spectra of different secondary structure peptides and the protein ubiquitin in solution. We compared these simulated spectra with experiments and found good agreements between theory and experiments.