<p>We present, first,
structural analysis of small sized amyloses complexed to palmitic acid studied
using classical molecular dynamics. We show that even if amylose with a minimum
of 11 residues exhibits transitional appearance of a V-type structure, 15
glucoses residues are necessary for the amylose to fold around the palmitic
acid in a well-established helix conformation. Second, simulating <sup>13</sup>C
NMR spectrum using a strategy that combines molecular dynamics and quantum
chemical DFT calculations, we demonstrate that part of the NMR spectrum is
affected by the amylose size and by the presence of specific intramolecular
hydrogen bonds. By mean of deconvolution procedure of NMR spectra of a 19-residues
amylose calculated using a series of structures extracted from molecular
dynamics, we have been able to precise the attribution of each characteristic
resonances. In this context, we postulate that one chemical shift that is
usually attributed to a specific carbon can, also, correspond to the presence
of two different local conformations of amylose.</p>