jct-nordidf2025 : Journées de chimie théorique du pôle Nord/IdF de ThéMoSiA 2025

9:30 - 10:15 (45min)

Simulating divalent-ion rich nucleic acid systems: force field refinement and sampling strategies

Amphithéâtre Jean Jaurès

Elise Dubué-Dijon

10:15 - 10:45 (30min)

Coffee break

10:45 - 11:05 (20min)

Nonlocal dielectric properties of water: the role of electronic delocalisation

Hélène Bertomieux

11:05 - 11:25 (20min)

Predictive Quantitative Non-Covalent Interaction Index

Amphithéâtre Jean Jaurès

Katarzyna Zator,

11:25 - 11:55 (30min)

Role of Magnesium Ions in the Catalysis of Key Prebiotic Reactions

Amphithéâtre Jean Jaurès

Olaia Anton

11:55 - 14:00 (2h05)

Lunch

14:00 - 14:20 (20min)

Modeling the Vibrational Circular Dichroism spectroscopy of Phenylcyclohexanediol and Ionic Liquids to probe solvation properties

Amphithéâtre Jean Jaurès

Emeline Boyer

14:20 - 14:40 (20min)

Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications

Maxime Ferrer

14:40 - 15:00 (20min)

Thermodynamic Insights into the Self-assembly of Zeolitic Imidazolate Frameworks from Computer Simulations

Amphithéâtre Jean Jaurès

Emilio Mendez

15:00 - 15:20 (20min)

Towards the prediction of novel biogenic crystals and co-crystals with target properties

Amphithéâtre Jean Jaurès

Parfaite Senou

15:20 - 15:50 (30min)

Coffee break

15:50 - 16:10 (20min)

Functionalization of Graphene Surface to Detect Guanine Quadruplexes, an In Silico Study

Amphithéâtre Jean Jaurès

Aurianne Rainot

16:10 - 16:30 (20min)

When the partner matters. Effects of counterions on photophysics.

Amphithéâtre Jean Jaurès

Elise Lognon

16:30 - 16:50 (20min)

Characterization of the plasmonic properties of metallic nanoclusters

Amphithéâtre Jean Jaurès

Alexandre Rada

16:50 - 17:10 (20min)

Theoretical description of ultrafast processes in strong laser fields

Amphithéâtre Jean Jaurès

Marie Labeye

	Mon. 02	Tue. 03
09:00 10:00 11:00 12:00 13:00 14:00 15:00 16:00 17:00	Localized Surface Plasmon Resonance in Noble Metal Nanoclsuters: Insights from Electronic Structure Approaches 9:30 - 10:15 (45min) Localized Surface Plasmon Resonance in Noble Metal Nanoclsuters: Insights from Electronic Structure Approaches Amphithéâtre Jean Jaurès Eric Bremond Coffee break 10:15 - 10:45 (30min) Coffee break High-Pressure Response of the Coupled Dynamics of Lipids and Membrane Protein in Infinite Bilayer and Nanodisc 10:45 - 11:05 (20min) High-Pressure Response of the Coupled Dynamics of Lipids and Membrane Protein in Infinite Bilayer and Nanodisc Amphithéâtre Jean Jaurès Yanna Gautier Hydrogen Sticking Dynamics on Graphene Surface 11:05 - 11:25 (20min) Hydrogen Sticking Dynamics on Graphene Surface Mukul Dhiman In search of lost colours though computational chemistry 11:25 - 11:55 (30min) In search of lost colours though computational chemistry Amphithéâtre Jean Jaurès Thanh Huyen Linh Tran Lunch 11:55 - 14:00 (2h05) Lunch Simulating Ultrasound-Responsive Microbubble Dynamics for Opening Biological Barriers 14:00 - 14:20 (20min) Simulating Ultrasound-Responsive Microbubble Dynamics for Opening Biological Barriers Amphithéâtre Jean Jaurès Phuong Nguyen Understanding the Molecular Bases and Specificity of OAS/RNAse L Pathway Activation by Viral RNA in Immune Response 14:20 - 14:40 (20min) Understanding the Molecular Bases and Specificity of OAS/RNAse L Pathway Activation by Viral RNA in Immune Response Amphithéâtre Jean Jaurès Emma Jung-Rodriguez Neural Network-based simulations of acidity at the air-water interface 14:40 - 15:00 (20min) Neural Network-based simulations of acidity at the air-water interface Amphithéâtre Jean Jaurès Miguel de la Puente Molecular mechanism of latent allostery in DHFR 15:00 - 15:20 (20min) Molecular mechanism of latent allostery in DHFR Paul Guénon Coffee break 15:20 - 15:50 (30min) Coffee break Multiple strain-induced topological phase transitions in 1D polyacene polymers: A first-principles study 15:50 - 16:10 (20min) Multiple strain-induced topological phase transitions in 1D polyacene polymers: A first-principles study Amphithéâtre Jean Jaurès Mohammadreza Mosaferi Multiscale Simulations to Unveil the Role of Divalent Cations in Ribozyme Catalysis 16:10 - 16:30 (20min) Multiscale Simulations to Unveil the Role of Divalent Cations in Ribozyme Catalysis Laetitia Kantin Impact of Ruxolitinib Interactions on JAK2 JH1 Domain Dynamics 16:30 - 16:50 (20min) Impact of Ruxolitinib Interactions on JAK2 JH1 Domain Dynamics Amphithéâtre Jean Jaurès Hong-Nhung Vu Estimating Timescales in the Nonequilibrium Steady State: Application to Molecular Isomerization in Nature 16:50 - 17:10 (20min) Estimating Timescales in the Nonequilibrium Steady State: Application to Molecular Isomerization in Nature Amphithéâtre Jean Jaurès Loïc Joubert-Doriol	Simulating divalent-ion rich nucleic acid systems: force field refinement and sampling strategies 9:30 - 10:15 (45min) Simulating divalent-ion rich nucleic acid systems: force field refinement and sampling strategies Amphithéâtre Jean Jaurès Elise Dubué-Dijon Coffee break 10:15 - 10:45 (30min) Coffee break Nonlocal dielectric properties of water: the role of electronic delocalisation 10:45 - 11:05 (20min) Nonlocal dielectric properties of water: the role of electronic delocalisation Hélène Bertomieux Predictive Quantitative Non-Covalent Interaction Index 11:05 - 11:25 (20min) Predictive Quantitative Non-Covalent Interaction Index Amphithéâtre Jean Jaurès Katarzyna Zator, Role of Magnesium Ions in the Catalysis of Key Prebiotic Reactions 11:25 - 11:55 (30min) Role of Magnesium Ions in the Catalysis of Key Prebiotic Reactions Amphithéâtre Jean Jaurès Olaia Anton Lunch 11:55 - 14:00 (2h05) Lunch Modeling the Vibrational Circular Dichroism spectroscopy of Phenylcyclohexanediol and Ionic Liquids to probe solvation properties 14:00 - 14:20 (20min) Modeling the Vibrational Circular Dichroism spectroscopy of Phenylcyclohexanediol and Ionic Liquids to probe solvation properties Amphithéâtre Jean Jaurès Emeline Boyer Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications 14:20 - 14:40 (20min) Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications Maxime Ferrer Thermodynamic Insights into the Self-assembly of Zeolitic Imidazolate Frameworks from Computer Simulations 14:40 - 15:00 (20min) Thermodynamic Insights into the Self-assembly of Zeolitic Imidazolate Frameworks from Computer Simulations Amphithéâtre Jean Jaurès Emilio Mendez Towards the prediction of novel biogenic crystals and co-crystals with target properties 15:00 - 15:20 (20min) Towards the prediction of novel biogenic crystals and co-crystals with target properties Amphithéâtre Jean Jaurès Parfaite Senou Coffee break 15:20 - 15:50 (30min) Coffee break Functionalization of Graphene Surface to Detect Guanine Quadruplexes, an In Silico Study 15:50 - 16:10 (20min) Functionalization of Graphene Surface to Detect Guanine Quadruplexes, an In Silico Study Amphithéâtre Jean Jaurès Aurianne Rainot When the partner matters. Effects of counterions on photophysics. 16:10 - 16:30 (20min) When the partner matters. Effects of counterions on photophysics. Amphithéâtre Jean Jaurès Elise Lognon Characterization of the plasmonic properties of metallic nanoclusters 16:30 - 16:50 (20min) Characterization of the plasmonic properties of metallic nanoclusters Amphithéâtre Jean Jaurès Alexandre Rada Theoretical description of ultrafast processes in strong laser fields 16:50 - 17:10 (20min) Theoretical description of ultrafast processes in strong laser fields Amphithéâtre Jean Jaurès Marie Labeye