Solvent and conformation dependence of amide I vibrations in peptides and proteins containing proline
Author(s)Roy, Santanu; Lessing, Joshua Aaron; Ganim, Ziad; Meisl, Georg Herbert; Tokmakoff, Andrei; Knoester, Jasper; Jansen, Thomas L. C.; ... Show more Show less
MetadataShow full item record
We present a mixed quantum-classical model for studying the amide I vibrational dynamics (predominantly CO stretching) in peptides and proteins containing proline. There are existing models developed for determining frequencies of and couplings between the secondary amide units. However, these are not applicable to proline because this amino acid has a tertiary amide unit. Therefore, a new parametrization is required for infrared-spectroscopic studies of proteins that contain proline, such as collagen, the most abundant protein in humans and animals. Here, we construct the electrostatic and dihedral maps accounting for solvent and conformation effects on frequency and coupling for the proline unit. We examine the quality and the applicability of these maps by carrying out spectral simulations of a number of peptides with proline in D2O and compare with experimental observations.
DepartmentMassachusetts Institute of Technology. Department of Chemistry
Journal of Chemical Physics
American Institute of Physics
Roy, Santanu et al. “Solvent and Conformation Dependence of Amide I Vibrations in Peptides and Proteins Containing Proline.” The Journal of Chemical Physics 135.23 (2011): 234507. Web.
Author's final manuscript