Structures and NMR spectra of short amylose-lipid complexes. Insight using molecular dynamics and DFT quantum chemical calculations - Archive ouverte HAL Access content directly
Journal Articles Carbohydrate Polymers Year : 2020

Structures and NMR spectra of short amylose-lipid complexes. Insight using molecular dynamics and DFT quantum chemical calculations

(1, 2) , (1) , (2)
1
2

Abstract

It is well established that amylose folds in a helix conformation in presence of lipids. Structural features of such molecular complexes are often analysed using 13C NMR spectroscopy. The large size of amylose used to make such analysis doesn't allow to unambiguously correlate structure of polymers and spectroscopic signals. We present structural analysis of small sized amyloses complexed to palmitic acid using classical molecular dynamics. 15 glucoses residues are necessary for the amylose to fold around the palmitic acid in a well-established helix conformation. Simulating 13C NMR spectra using quantum chemical DFT approach, we demonstrate that these spectra are affected by amylose size and specific intramolecular hydrogen bonds. By mean of theoretical NMR spectra of a 19-residues amylose, we precise the attribution of each characteristic resonances. One chemical shift that is usually attributed to a specific carbon may be related to the existence of different inter or intramolecular hydrogen bonds.
Fichier principal
Vignette du fichier
Structures and NMR spectra of short amylose - complet.pdf (2.13 Mo) Télécharger le fichier
Origin : Files produced by the author(s)

Dates and versions

hal-03019022 , version 1 (07-12-2020)

Identifiers

Cite

Adrien Schahl, Valérie Réat, Franck Jolibois. Structures and NMR spectra of short amylose-lipid complexes. Insight using molecular dynamics and DFT quantum chemical calculations. Carbohydrate Polymers, 2020, 235, pp.115846. ⟨10.1016/j.carbpol.2020.115846⟩. ⟨hal-03019022⟩
108 View
138 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More