Simulations and analysis of the Raman scattering and differential Raman scattering/Raman optical activity (ROA) spectra of amino acids, peptides and proteins in aqueous solution

The Raman and Raman optical activity (ROA) spectra of amino acids and small peptides in aqueous solution have been simulated by density functional theory and restricted Hartree–Fock methods. The treatment of the aqueous environment in treated in two ways. The water molecules in the first hydration shell which strongly interact with the molecule are treated explicitly while the waters in the bulk a…