Service interruption on Monday 11 July from 12:30 to 13:00: all the sites of the CCSD (HAL, EpiSciences, SciencesConf, AureHAL) will be inaccessible (network hardware connection).
Skip to Main content Skip to Navigation
Journal articles

Structures and IR spectra of the Gramicidin S peptide: pushing the quest for low-energy conformations.

Abstract : An extensive molecular modeling study was carried out on the doubly protonated cyclic decapeptide Gramicidin S following several recent gas-phase experiments. Our computational strategy includes replica-exchange molecular dynamics simulations with the new generation force field AMOEBA for exploration and density functional calculations using several functionals for refinement of structures and computation of IR spectra. This procedure yields low-energy structures of which three are proposed to correspond to the three conformers detected in low-temperature IR experiments. The most stable structure has C(2) symmetry and four strong β-sheet interactions between Orn and Val residues. Furthermore, all the other peptidic N-H bonds are involved in seven-membered C(7) motifs. The computed IR spectra of the three conformers are in good agreement with the experimental ones in the 1400-2000 cm(-1) range. In the 3000-3600 cm(-1) region, the computed spectrum is also in good agreement with experiment for the main conformer, and predictions are made of structure-specific signatures for the other two conformers. The accuracy of several density functionals is discussed in detail. These results point out that efficient potential energy surface explorations coupled to appropriate density functional theory (DFT) calculations are able to reveal the structures of molecules as large and flexible as decapeptides.
Document type :
Journal articles
Complete list of metadata
Contributor : Denis Roura Connect in order to contact the contributor
Submitted on : Friday, November 29, 2013 - 3:01:41 PM
Last modification on : Wednesday, December 15, 2021 - 10:00:40 AM




Kaustubh Joshi, David Semrouni, Gilles Ohanessian, Carine Clavaguera. Structures and IR spectra of the Gramicidin S peptide: pushing the quest for low-energy conformations.. Journal of Physical Chemistry B, American Chemical Society, 2012, 116 (1), pp.483-490. ⟨10.1021/jp207102v⟩. ⟨hal-00904387⟩



Record views