Amide Spectral Fingerprints are Hydrogen Bonding-Mediated
Sara Gómez, Cettina Bottari, Franco Egidi, Tommaso Giovannini, Barbara Rossi, Chiara Cappelli
Abstract
-methylamide (NALMA). UVRR spectra are recorded by tuning Synchrotron Radiation at several excitation wavelengths and modeled by using a recently developed multiscale protocol based on a polarizable QM/MM approach. Thanks to the unparalleled agreement between theory and experiment, we demonstrate that specific hydrogen bond interactions, which dominate hydration dynamics around these solutes, play a crucial role in the selective enhancement of amide signals. These results further argue the capability of vibrational spectroscopy methods as valuable tools for refined structural analysis of peptides and proteins in aqueous solution.
Topics & Concepts
Hydrogen bondAmideChemistryAqueous solutionRaman spectroscopyPolarizabilitySpectral lineSpectroscopyMolecular dynamicsComputational chemistryChemical physicsMoleculeCrystallographyPhysical chemistryOrganic chemistryPhysicsAstronomyQuantum mechanicsOpticsMolecular spectroscopy and chiralitySpectroscopy and Quantum Chemical StudiesProtein Structure and Dynamics