Theoretical Study of the Raman Optical Activity Spectra of 310-Helical Polypeptides

摘要: Raman optical activity (ROA) spectroscopy is a promising analytical method for studying the structure and conformation of polypeptides proteins in solution. However, structural information obtained from such vibrational spectra only indirect theoretical studies are often necessary to identify how determines observed spectra. One particular target identification discrimination different helical secondary elements. Herein, investigation ROA series 310-helical presented. In particular, effect chain length, Cα-substitution pattern, introduction larger aliphatic side chains, variation their on studied. To extract general principles these calculations, positions, intensities, shapes bands analyzed terms localized modes, which makes it possible signatures structures, but also provides fundamental insight into generation signals complex polypeptides. Finally, calculated can be compared previously reported spectrum specifically designed heptapeptide. This allows most features experimental assigned.