JTMS 2020 : Journées "Théorie, Modélisation et Simulation"

›10:00 (2h)

Biology
Sophie Sacquin-Mora

› Visioconférence

10:00 - 12:00 (2h)

Biology

Visioconférence

Sophie Sacquin-Mora

› SIMULATION OF HEME PROTEINS WITH POLARIZABLE FORCE FIELD - Wu Xiaojing, Atmospheric Physics Laboratory, UCL London 10:00-10:40 (40min)

› How do protein conformations define the catch-bond behavior of a bacterial pili ? - Olivier Languin-Cattoën, Laboratoire de Biochimie Théorique 10:40-11:00 (20min)

› DNA Under Ionizing Radiation: The Peculiar Effect of Water - Abderrahmane SEMMEQ, Laboratoire de Physique et Chimie Théoriques 11:00-11:20 (20min)

› Tuning the properties of faujasite nanozeolites for optimal capture of O2/CO2 - Ayoub Daouli, Laboratoire de Physique et Chimie Théoriques 11:20-11:40 (20min)

› Assessing structure and stability of supported lipid bilayers on graphene oxides and silica using all atom molecular dynamics simulations - Mariia Savenko, Université de Franche-Comté 11:40-12:00 (20min)

›14:00 (2h)

Theoretical chemistry, modeling and simulation
Céline Merlet

› Visioconférence

14:00 - 16:00 (2h)

Theoretical chemistry, modeling and simulation

Visioconférence

Céline Merlet

› Thermodynamic Origin of Dendrite Growth in Metal Anode Batteries - Arthur Hagopian, Institut Charles Gerhardt Montpellier 14:00-14:20 (20min)

› Order and disorder in KOH and KOD crystals - Erika Fallacara, Institut des NanoSciences de Paris 14:20-14:40 (20min)

› Up to eight nitrogen per bismuth in high pressure BiNx phases (x =1-3, 6, 8) - Rabii Larhlimi, Applied Quantum Chemistry group 14:40-15:00 (20min)

› Field-dependent ionic conductivities from molecular dynamics simulations - Dominika Lesnicki, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX 15:00-15:20 (20min)

› Eu3+ extraction to Ionic Liquids by BTP ligands: Interface crossing studied by MD and PMF simulations - Thomas Mangin, Chimie de la matière complexe 15:20-15:40 (20min)

› On the Reliability of Acquiring Molecular Junction Parameters by Lorentzian Fitting of I/V curves - Vincent Delmas, Institut des Sciences Chimiques de Rennes 15:40-16:00 (20min)