Journées de chimie théorique du pôle Nord/IdF de ThéMoSiA 2024

9:00 - 9:45 (45min)

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

Damien Laage

9:45 - 10:05 (20min)

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

Jules Marien

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 - 11:20 (20min)

Decoding natural dyes with computational chemistry

TRAN Linh

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 - 12:00 (20min)

Anharmonic vibration-translation-rotation of diatomic molecule encapsulated in hydrated clathrate cages

Kokou M. Robert AFANSOUNOUDJI

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 - 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 - 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 - 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 - 16:20 (20min)

Coupling between photochemical reaction and polymer relaxation: a molecular dynamics study

Marta Serrano Martínez

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

	Tue. 21	Wed. 22
09:00 10:00 11:00 12:00 13:00 14:00 15:00 16:00 17:00	Molecular dynamics with neural network potentials for the study of chemical reactivity in solution 9:00 - 9:45 (45min) Molecular dynamics with neural network potentials for the study of chemical reactivity in solution Damien Laage nP-collabs : a new pseudostructuration of multiphosphorylated disordered proteins ? 9:45 - 10:05 (20min) nP-collabs : a new pseudostructuration of multiphosphorylated disordered proteins ? Jules Marien Influence of the phytyl chain of chlorophyll a anionic on UV-vis spectra 10:05 - 10:25 (20min) Influence of the phytyl chain of chlorophyll a anionic on UV-vis spectra Julia Attard Coffee break 10:25 - 11:00 (35min) Coffee break Cave Esclangon Decoding natural dyes with computational chemistry 11:00 - 11:20 (20min) Decoding natural dyes with computational chemistry TRAN Linh Modeling the effects of photo-activated drugs in a biological membrane model by molecular dynamics simulations 11:20 - 11:40 (20min) Modeling the effects of photo-activated drugs in a biological membrane model by molecular dynamics simulations Anastasiia Delova Anharmonic vibration-translation-rotation of diatomic molecule encapsulated in hydrated clathrate cages 11:40 - 12:00 (20min) Anharmonic vibration-translation-rotation of diatomic molecule encapsulated in hydrated clathrate cages Kokou M. Robert AFANSOUNOUDJI QM/MM study of the multiphase ozonolysis of maleic acid aqueous aerosols 12:00 - 12:20 (20min) QM/MM study of the multiphase ozonolysis of maleic acid aqueous aerosols Rawan AbouHaidar Lunch Unravelling SHAPE chemical reactivity of RNA molecules: QM/MM simulations to gain new insight into experimental results 12:20 - 14:30 (2h10) Lunch not organized / pas organisé 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 Présentation des centres nationaux GENCI et du Comité Thématique 7 (modélisation moléculaire appliquée à la biologie) 14:30 - 14:50 (20min) Présentation des centres nationaux GENCI et du Comité Thématique 7 (modélisation moléculaire appliquée à la biologie) Patrick Fuchs Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite (HOPG_O) 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 Modification of water dynamics under vibrational strong coupling from molecular dynamics simulations. 15:10 - 15:30 (20min) Modification of water dynamics under vibrational strong coupling from molecular dynamics simulations. Jessica Bowles Coffee break 15:30 - 16:00 (30min) Coffee break Cave Esclangon Coupling between photochemical reaction and polymer relaxation: a molecular dynamics study 16:00 - 16:20 (20min) Coupling between photochemical reaction and polymer relaxation: a molecular dynamics study Marta Serrano Martínez Exploring the mechanisms of damage of biomolecules under ionising irradiation with numeric simulations 16:20 - 16:40 (20min) Exploring the mechanisms of damage of biomolecules under ionising irradiation with numeric simulations Thomas BOUKEKE-LESPLULIER Coupling Molecular Density Functional Theory with Wave-Function methods to study excited states in aqueous solution 16:40 - 17:00 (20min) Coupling Molecular Density Functional Theory with Wave-Function methods to study excited states in aqueous solution Maxime Labat	Quantum chemistry challenges the continuum: photoionisation and high harmonic generation for atoms and molecules 9:00 - 9:45 (45min) Quantum chemistry challenges the continuum: photoionisation and high harmonic generation for atoms and molecules Eleonora Luppi Molecular Modeling of NOX5 protein: Impact of the Initial Structure and Membrane composition 9:45 - 10:05 (20min) Molecular Modeling of NOX5 protein: Impact of the Initial Structure and Membrane composition Baptiste Etcheverry Non-Adiabatic Dynamics exploration on microhydrated DNA probe 10:05 - 10:25 (20min) Non-Adiabatic Dynamics exploration on microhydrated DNA probe Elise Lognon Coffee break 10:25 - 11:00 (35min) Coffee break Cave Esclangon Rationalizing the Delivery of a Photodynamic Therapy Drug to the Cell Membrane via β-Cyclodextrin Units 11:20 - 11:40 (20min) Rationalizing the Delivery of a Photodynamic Therapy Drug to the Cell Membrane via β-Cyclodextrin Units Basak Koca-Findik What did we learn by simulating the reactivity of acetylcholinesterase? and how? 11:40 - 12:00 (20min) What did we learn by simulating the reactivity of acetylcholinesterase? and how? Etienne Derat