Abstract
Une etude par simulation numerique du tri-peptide bloque Ac-(Ala) 3 -NHMe, en solution aqueuse et en phase gazeuse a ete realise a T = 300K et T = 600K. La dependance en temperature de l'energie libre de repliement du peptide ainsi que les effets provenant d'un traitement quantique ont ete determine par la methode dite umbrella sampling. La coordonnee de reaction volumetrique utilisee correspond a la distance entre l'atome d'hydrogrene lie au carbone du groupement amide bloquant et l'atome d'oxygene du groupement ester bloquant Ac.
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