09:00
10:00
11:00
12:00
13:00
14:00
15:00
16:00
17:00
›9:00 (45min)
9:00 - 9:45 (45min)
Molecular dynamics with neural network potentials for the study of chemical reactivity in solution
Damien Laage
›9:45 (20min)
9:45 - 10:05 (20min)
nP-collabs : a new pseudostructuration of multiphosphorylated disordered proteins ?
Jules Marien
›10:05 (20min)
10:05 - 10:25 (20min)
Influence of the phytyl chain of chlorophyll a anionic on UV-vis spectra
Julia Attard
10:25 - 11:00 (35min)
Coffee break
Cave Esclangon
›11:00 (20min)
11:00 - 11:20 (20min)
Decoding natural dyes with computational chemistry
TRAN Linh
›11:20 (20min)
11:20 - 11:40 (20min)
Modeling the effects of photo-activated drugs in a biological membrane model by molecular dynamics simulations
Anastasiia Delova
›11:40 (20min)
Anharmonic vibration-translation-rotation of diatomic molecule encapsulated in hydrated clathrate cages
Kokou M. Robert AFANSOUNOUDJI
Kokou M. Robert AFANSOUNOUDJI
11:40 - 12:00 (20min)
Anharmonic vibration-translation-rotation of diatomic molecule encapsulated in hydrated clathrate cages
Kokou M. Robert AFANSOUNOUDJI
›12:00 (20min)
12:00 - 12:20 (20min)
QM/MM study of the multiphase ozonolysis of maleic acid aqueous aerosols
Rawan AbouHaidar
12:20 - 14:30 (2h10)
Lunch
not organized / pas organisé
›12:20 (20min)
12:20 - 12:40 (20min)
Unravelling SHAPE chemical reactivity of RNA molecules: QM/MM simulations to gain new insight into experimental results
Ameni Ben Abdeljaoued
14:30 - 14:50 (20min)
Présentation des centres nationaux GENCI et du Comité Thématique 7 (modélisation moléculaire appliquée à la biologie)
Patrick Fuchs
›14:50 (20min)
14:50 - 15:10 (20min)
Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite (HOPG_O)
Gilberto Alou Angulo
›15:10 (20min)
15:10 - 15:30 (20min)
Modification of water dynamics under vibrational strong coupling from molecular dynamics simulations.
Jessica Bowles
15:30 - 16:00 (30min)
Coffee break
Cave Esclangon
›16:00 (20min)
Coupling between photochemical reaction and polymer relaxation: a molecular dynamics study
Marta Serrano Martínez
Marta Serrano Martínez
16:00 - 16:20 (20min)
Coupling between photochemical reaction and polymer relaxation: a molecular dynamics study
Marta Serrano Martínez
›16:20 (20min)
Exploring the mechanisms of damage of biomolecules under ionising irradiation with numeric simulations
Thomas BOUKEKE-LESPLULIER
Thomas BOUKEKE-LESPLULIER
16:20 - 16:40 (20min)
Exploring the mechanisms of damage of biomolecules under ionising irradiation with numeric simulations
Thomas BOUKEKE-LESPLULIER
16:40 - 17:00 (20min)
Coupling Molecular Density Functional Theory with Wave-Function methods to study excited states in aqueous solution
Maxime Labat
