Diversity of Hydrogen Bond Network and Its Impact on NMR Parameters of Amylose B Polymorph. A Study Using Molecular Dynamics and DFT Calculations Within Periodic Boundary Conditions - INSA Toulouse - Institut National des Sciences Appliquées de Toulouse Access content directly
Journal Articles Journal of Physical Chemistry B Year : 2021

Diversity of Hydrogen Bond Network and Its Impact on NMR Parameters of Amylose B Polymorph. A Study Using Molecular Dynamics and DFT Calculations Within Periodic Boundary Conditions

Abstract

Classical molecular dynamics simulations have been combined with quantum (DFT) calculations of 13 C NMR parameters in order to relate the experimental spectrum of the double-helix form of the amylose B-polymorph in highly crystalline conditions not only to its 3D structure but also to the arrangement of atoms in the crystal lattice. Structures obtained from these simulations or from geometry optimization procedures at the DFT level have shown the presence of hydrogen bond networks between sugars of the same helix or between residues of the two chains of the double helix. 13 C NMR parameter calculations have revealed the impact of such a network on the chemical shifts of carbon atoms. In addition, DFT calculations using periodic boundary conditions were compulsory to highlight the presence of two types of sugar within the crystal sample. It allows us to confirm, theoretically, the experimental hypothesis that the existence of two distinct sugar types in the NMR spectrum is a consequence of crystal packing.
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Dates and versions

hal-03338385 , version 1 (08-09-2021)

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Adrien Schahl, I.C. Gerber, Réat Valérie, Franck Jolibois. Diversity of Hydrogen Bond Network and Its Impact on NMR Parameters of Amylose B Polymorph. A Study Using Molecular Dynamics and DFT Calculations Within Periodic Boundary Conditions. Journal of Physical Chemistry B, 2021, 125 (1), pp.158 - 168. ⟨10.1021/acs.jpcb.0c08631⟩. ⟨hal-03338385⟩
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