The theoretical attempts with the aid of a computer have been made to numerically simulate the vibrational absorption and circular dichroism spectra in the solution. Recently, a theoretical approach was developed to consider the solvent effect on a vibrational spectrum and to describe the vibrational absorption spectra of amide I mode of peptide, CO stretch mode of myoglobin and O-H stretch mode in water and HDO systems^1-2.
In addition, the computational approach was expanded to perform numerical simulations and analyses of vibrational CD and Raman optical activity spectra of chiral molecules containing a polypeptide. The time-varying solvatochromic frequency shift was calculated using molecular dynamics simulation and the amide I IR, Raman, VCD and ROA spectra of the polypeptides were theoretically described and compared with the experimental results^3-4.