jct-nordidf2024 : Journées de chimie théorique du pôle Nord/IdF de ThéMoSiA 2024

21-22 May 2024 Paris (France)

Planning

Week Tue. 21 Wed. 22 List

Tuesday, May 21, 2024 ›

09:00

10:00

11:00

12:00

13:00

14:00

15:00

16:00

17:00

›9:00 (45min)

Molecular dynamics with neural network potentials for the study of chemical reactivity in solution
Damien Laage

›9:45 (20min)

nP-collabs : a new pseudostructuration of multiphosphorylated disordered proteins ?
Jules Marien

›10:05 (20min)

Influence of the phytyl chain of chlorophyll a anionic on UV-vis spectra
Julia Attard

›10:25 (35min)

Coffee break

› Cave Esclangon

›11:00 (20min)

Decoding natural dyes with computational chemistry
TRAN Linh

›11:20 (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

›12:00 (20min)

QM/MM study of the multiphase ozonolysis of maleic acid aqueous aerosols
Rawan AbouHaidar

›12:20 (2h10)

Lunch

› not organized / pas organisé

›12:20 (20min)

Unravelling SHAPE chemical reactivity of RNA molecules: QM/MM simulations to gain new insight into experimental results
Ameni Ben Abdeljaoued

›14:30 (20min)

Présentation des centres nationaux GENCI et du Comité Thématique 7 (modélisation moléculaire appliquée à la biologie)
Patrick Fuchs

›14:50 (20min)

Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite (HOPG_O)
Gilberto Alou Angulo

›15:10 (20min)

Modification of water dynamics under vibrational strong coupling from molecular dynamics simulations.
Jessica Bowles

›15:30 (30min)

Coffee break

› Cave Esclangon

›16:00 (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

›16:40 (20min)

Coupling Molecular Density Functional Theory with Wave-Function methods to study excited states in aqueous solution
Maxime Labat

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