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