L’IPR à la une du ‘’Journal of Computational Chemistry‘’

L’article d’Aziz Ghoufi et ses collaborateurs de l’Université de Sherbrouke (Canada) a été sélectionné pour faire la page de couverture de ce journal

JCC couverture Fev/Mars 2018

Molecular dynamics (MD) simulations at the atomistic level can model systems of only several hundred molecules. Besides such spatial limitation, a temporal constraint must be considered. MD gives access to simulation times in the order of nanoseconds. Thus, in order to simulate the cooling of a system, the decrease in temperature takes place very quickly: 100 billion times faster than under experimental conditions. This is similar to the manifestation of an overcranking effect used by high‐speed cameras to reveal slow‐motion. On page 255, authors demonstrate such an analogy for MD. Their approach paves the way for an atomistic description of the perplexing phenomenon of glass transition, by revealing the freeze of rotation around dihedral angles.

 

  • The extent of the glass transition from molecular simulation revealing an over crank effect,    F. Godey, A. Fleury, A. Ghoufi and A. Soldera,   J. Comp. Chem, 2018, 39, 255. (DOI:10.1002/jcc.25069J)