It is well established that polysaccharides interact with lipids. In presence or absence of such guest molecules, the structure of polysaccharides can adopt various three dimension structures. Among them, V-type or double-helix type conformations are the most representative of this structural diversity. In order to analyze such molecular complexes, Nuclear Magnetic Resonance (NMR) is a method of choice among all the accessible experimental procedure. However, realistic models at the atomic scale are often necessary to understand the NMR spectral signatures obtained experimentally and to reveal the detailed three dimension structure of such complexes. For this purpose, theoretical approaches such as classical molecular dynamics (MD) and quantum chemical methods are suitable to bring support to these experimental studies. A computational strategy that combines molecular dynamics and quantum chemical calculations of NMR parameters can safely be employed to study the interactions of different polysaccharides with lipids or with others components provided we have experimental NMR data to compare to. We present, in this communication, several calculations carried out on amylose and amylose-lipids complexes. A variety of studies have been performed, from the complexation process analysis using MD simulations to the precise calculations of 13C NMR spectra of different amylose conformation using Density Functional Theory (DFT) method. In this last case, we propose to reinterpret the NMR signals observed experimentally based on calculations performed either on single amylose molecule or within a crystal lattice using periodic conditions.

Theoretical analysis of structures and NMR spectroscopic parameters of polysaccharides complexed with lipids by means of molecular dynamics simulations and quantum chemical 13C NMR spectra computation

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.