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Coherent multidimensional spectroscopy is a newly emerging ultrafast nonlinear vibrational spectroscopy that is capable of both time- and frequency-resolutions of complex molecules such as proteins and nucleic acids. Recent computational studies and direct comparisons with experimental results are discussed.
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.
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