A Joint Experimental and Theoretical Study on the Structural and Spectroscopic Properties of the Piv-Pro- d -Ser-NHMe Peptide
Résumé
In this paper, we investigate the secondary structure of the Piv-Pro-D-Ser-NHMe peptide by means of nuclear
magnetic resonance (NMR) and electronic circular dichroism (ECD) experiments, in conjunction with theoretical simulations based
on molecular dynamics and time-dependent density functional theory calculations including polarizable embedding to account for
solvent effects. The various experimental and theoretical protocols are assessed and validated, and are shown to provide a consistent
description of the turn structure adopted by this peptide in solution. In addition, a simple fitting procedure is proposed to make the
simulated and experimental ECD almost perfectly match. This full methodology is finally tested on another small peptide,
enlightening its efficiency and robustness.