Planning
| Time |
Event |
(+)
|
|
09:00 - 09:45
|
Molecular dynamics with neural network potentials for the study of chemical reactivity in solution - Damien Laage |
|
|
09:45 - 10:05
|
nP-collabs : a new pseudostructuration of multiphosphorylated disordered proteins ? - Jules Marien |
|
|
10:05 - 10:25
|
Influence of the phytyl chain of chlorophyll a anionic on UV-vis spectra - Julia Attard |
|
|
10:25 - 11:00
|
Coffee break (Cave Esclangon) |
|
|
11:00 - 11:20
|
Decoding natural dyes with computational chemistry - TRAN Linh |
|
|
11:20 - 11:40
|
Modeling the effects of photo-activated drugs in a biological membrane model by molecular dynamics simulations - Anastasiia Delova |
|
|
11:40 - 12:00
|
Anharmonic vibration-translation-rotation of diatomic molecule encapsulated in hydrated clathrate cages - Kokou M. Robert AFANSOUNOUDJI |
|
|
12:00 - 12:20
|
QM/MM study of the multiphase ozonolysis of maleic acid aqueous aerosols - Rawan AbouHaidar |
|
|
12:20 - 14:30
|
Lunch (not organized / pas organisé) |
|
|
12:20 - 12:40
|
Unravelling SHAPE chemical reactivity of RNA molecules: QM/MM simulations to gain new insight into experimental results - Ameni Ben Abdeljaoued |
|
|
14:30 - 14:50
|
Présentation des centres nationaux GENCI et du Comité Thématique 7 (modélisation moléculaire appliquée à la biologie) - Patrick Fuchs |
|
|
14:50 - 15:10
|
Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite (HOPG_O) - Gilberto Alou Angulo |
|
|
15:10 - 15:30
|
Modification of water dynamics under vibrational strong coupling from molecular dynamics simulations. - Jessica Bowles |
|
|
15:30 - 16:00
|
Coffee break (Cave Esclangon) |
|
|
16:00 - 16:20
|
Coupling between photochemical reaction and polymer relaxation: a molecular dynamics study - Marta Serrano Martínez |
|
|
16:20 - 16:40
|
Exploring the mechanisms of damage of biomolecules under ionising irradiation with numeric simulations - Thomas BOUKEKE-LESPLULIER |
|
|
16:40 - 17:00
|
Coupling Molecular Density Functional Theory with Wave-Function methods to study excited states in aqueous solution - Maxime Labat |
|
| Time |
Event |
(+)
|
|
09:00 - 09:45
|
Quantum chemistry challenges the continuum: photoionisation and high harmonic generation for atoms and molecules - Eleonora Luppi |
|
|
09:45 - 10:05
|
Molecular Modeling of NOX5 protein: Impact of the Initial Structure and Membrane composition - Baptiste Etcheverry |
|
|
10:05 - 10:25
|
Non-Adiabatic Dynamics exploration on microhydrated DNA probe - Elise Lognon |
|
|
10:25 - 11:00
|
Coffee break (Cave Esclangon) |
|
|
11:20 - 11:40
|
Rationalizing the Delivery of a Photodynamic Therapy Drug to the Cell Membrane via β-Cyclodextrin Units - Basak Koca-Findik |
|
|
11:40 - 12:00
|
What did we learn by simulating the reactivity of acetylcholinesterase? and how? - Etienne Derat |
|
|
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