Solvation and the secondary structure of a proline-containing dipeptide: insights from VCD spectroscopy
Tom Vermeyen, Christian Merten
Abstract
confirms that the intramolecular hydrogen bonding pattern, that stabilizes the β-turns and other conformations of LL- and LD-1 in apolar solvents, remains intact. Our findings also show that it is essential to consider solvation explicitly in the analysis of the IR and VCD spectra of dipeptides in strongly hydrogen bonding solvents. As the solute-solvent interactions affect both conformational preferences and spectral signatures, it is also demonstrated that this inclusion of solvent molecules cannot be circumvented by applying fitting procedures to non-solvated structures.
Topics & Concepts
DipeptideSolvationProlineSpectroscopyChemistryStereochemistryComputational chemistryChemical physicsMoleculeOrganic chemistryAmino acidPhysicsBiochemistryQuantum mechanicsMolecular spectroscopy and chiralityPhotoreceptor and optogenetics researchAnalytical Chemistry and Chromatography