Abstract
Methods of vibrational optical activity (VOA) traditionally include Raman optical activity and vibrational circular dichroism. They combine structural sensitivity of chiroptical spectroscopy with the richness of vibrational spectra. Different peptide and protein conformations usually provide quite distinct VOA patterns. For spectra interpretation, it is desirable to understand the underlying physical principles. Quantum-chemical simulations of spectral shapes can also be very helpful. At present, they are implemented in common software, usually within the density functional theory. However, simulations of VOA spectra of even small molecules may be complicated by interactions with the solvent and molecular flexibility. For large molecules, direct quantum-chemical methods can be combined with or replaced by molecular dynamic simulations or semiempirical approaches. We present several examples of calculations used for small and large systems, with a bias to our previous results. Nevertheless, we tried to document general possibilities of contemporary computational chemistry.
Published Version
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