2020
DOI: 10.1016/j.carbpol.2020.115846
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Structures and NMR spectra of short amylose-lipid complexes. Insight using molecular dynamics and DFT quantum chemical calculations

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Cited by 15 publications
(21 citation statements)
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“…One of these chains was then rotated by 180° around its principal axis of inertia using the Avogadro software 43 in order to obtain a double helix close to the B-polymorph X-ray crystallographic structure. The procedure for solvation and molecular dynamics was the same as recently described 31 . Amylose was solvated in a box of water such that it was placed at 20 Å from the box boundaries.…”
Section: Classical Molecular Dynamicsmentioning
confidence: 99%
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“…One of these chains was then rotated by 180° around its principal axis of inertia using the Avogadro software 43 in order to obtain a double helix close to the B-polymorph X-ray crystallographic structure. The procedure for solvation and molecular dynamics was the same as recently described 31 . Amylose was solvated in a box of water such that it was placed at 20 Å from the box boundaries.…”
Section: Classical Molecular Dynamicsmentioning
confidence: 99%
“…In a second stage, because it is known that molecular dynamics have an impact on structures and spectroscopic parameters 31 , calculations of NMR parameters have been performed on 100 structures extracted from the molecular dynamics trajectory. To avoid border effects, 24 residues over 40 have been selected in the middle part of B-amylose in order to obtain two chains of 12 residues folded in a double helix fashion.…”
Section: Quantum Chemical Calculations -Molecular Approachmentioning
confidence: 99%
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