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Article

Stochastic Modelling of 13C NMR Spin Relaxation Experiments in Oligosaccharides

1
Scuola Normale Superiore, 56126 Pisa, Italy
2
Dipartimento di Scienze Chimiche, Università degli Studi di Padova, 35131 Padova, Italy
*
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Academic Editor: Evgeny Tretyakov
Received: 30 March 2021 / Revised: 14 April 2021 / Accepted: 16 April 2021 / Published: 21 April 2021
(This article belongs to the Special Issue Reactivity and Properties of Radicals and Radical Ions)
A framework for the stochastic description of relaxation processes in flexible macromolecules including dissipative effects has been recently introduced, starting from an atomistic view, describing the joint relaxation of internal coordinates and global degrees of freedom, and depending on parameters recoverable from classic force fields (energetics) and medium modelling at the continuum level (friction tensors). The new approach provides a rational context for the interpretation of magnetic resonance relaxation experiments. In its simplest formulation, the semi-flexible Brownian (SFB) model has been until now shown to reproduce correctly correlation functions and spectral densities related to orientational properties obtained by direct molecular dynamics simulations of peptides. Here, for the first time, we applied directly the SFB approach to the practical evaluation of high-quality 13C nuclear magnetic resonance relaxation parameters, T1 and T2, and the heteronuclear NOE of several oligosaccharides, which were previously interpreted on the basis of refined ad hoc modelling. The calculated NMR relaxation parameters were in agreement with the experimental data, showing that this general approach can be applied to diverse classes of molecular systems, with the minimal usage of adjustable parameters. View Full-Text
Keywords: NMR spin relaxation; stochastic modelling; oligosaccharides NMR spin relaxation; stochastic modelling; oligosaccharides
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MDPI and ACS Style

Rampino, S.; Zerbetto, M.; Polimeno, A. Stochastic Modelling of 13C NMR Spin Relaxation Experiments in Oligosaccharides. Molecules 2021, 26, 2418. https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26092418

AMA Style

Rampino S, Zerbetto M, Polimeno A. Stochastic Modelling of 13C NMR Spin Relaxation Experiments in Oligosaccharides. Molecules. 2021; 26(9):2418. https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26092418

Chicago/Turabian Style

Rampino, Sergio, Mirco Zerbetto, and Antonino Polimeno. 2021. "Stochastic Modelling of 13C NMR Spin Relaxation Experiments in Oligosaccharides" Molecules 26, no. 9: 2418. https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26092418

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