A comprehensive DFT-based computational study on the detection of post-translational modifications using VCD spectroscopy in solvent phase

Abstract Vibrational Circular Dichroism (VCD) is a relatively new spectroscopic technique which is capable of determining the absolute configuration alongside chiral molecules. In this paper, we provided a computational study of three amino acids (serine, threonine and tyrosine) alongside their phosphorylation produced VCD spectra employing IEF-PCM (hybrid model) using CAM-B3LYP/6-31++G(d,p). We also taken into consideration the solute-solvent interaction produced VCD spectra to see the alteration of VCD spectra applying same method. Our study reveals that, all amino acids (Ser, Thr and Tyr) and their phosphorylated amino acids are undoubtedly detectable in finger print region. In time sale simulation spectra, intense VCD peak were produced in high frequency region (2700-3600 cm-1) and peak corresponding vibrational modes and VCD rotational strength were different and not stable at all.