Posts Tagged ‘chemical dynamics’
STSM by Ana Martín Sómer, Universidad Autonoma de Madrid with Marie-Pierre Gaigeot, Laboratoire Analyse et Modelisation pour la Biologie et l`environnement, LAMBE, Evry
On November 17th, 2013 (14 days)
From SPAIN to FRANCE
Statistical approaches and chemical dynamics simulations to study CID experiments
This STSM allowed the Early Stage Researcher (Ana Martín Sómer) to learn how to perform the kinetic analysis of the unimolecular fragmentation dynamics of formamide-M^(2+) (M=Ca, Sr). Now, the researcher will be able to acomplish the kinetic analysis of the whole surface following the learned procedure.
The ESR also learn to use VENUS-MOPAC program, design the set-up for the AlaGlnAla protonated tripeptide system CID modelization and do some preliminary trajectories on the system. Some preliminary trajectories firsts to set-up the right parameters for running the dynamics simulations were submitted to have an idea of the computational time required to compute one trajectory.