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Article Dans Une Revue Journal of Physical Chemistry B Année : 2024

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.

Domaines

Chimie
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Dates et versions

hal-04642421 , version 1 (09-07-2024)

Identifiants

Citer

Sébastien Menant, Vincent Tognetti, Hassan Oulyadi, Laure Guilhaudis, Isabelle Ségalas-Milazzo. A Joint Experimental and Theoretical Study on the Structural and Spectroscopic Properties of the Piv-Pro- d -Ser-NHMe Peptide. Journal of Physical Chemistry B, 2024, ⟨10.1021/acs.jpcb.4c01664⟩. ⟨hal-04642421⟩
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