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Programme > Planning

Semaine Lun. 24 Mar. 25 Mer. 26 Jeu. 27 Ven. 28 Liste

‹ mardi 25 juin 2024 ›

08:00

09:00

10:00

11:00

12:00

13:00

14:00

15:00

16:00

17:00

18:00

19:00

20:00

›8:45 (1h25)

Session 2A
Rémi Maurice

› Amphi 250B

8:45 - 10:10 (1h25)

Session 2A

Amphi 250B

Rémi Maurice

› Mechanistic investigations at the solid/water interface - Carine Michel, Laboratoire de Chimie, ENS de Lyon 08:45-09:25 (40min)

› Gold chemistry under ligand control. Computational chemistry and experiments : an ideal partnership to explore new reactivities and bonding situation. - Karinne MIQUEU, Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux 09:25-09:55 (30min)

› Effect of microhydration on DNA probe explored by Non-Adiabatic Dynamics - Elise Lognon, Interfaces, Traitements, Organisation et Dynamique des Systèmes 09:55-10:10 (15min)

›10:10 (30min)

Pause café

› Amphi 250B

10:10 - 10:40 (30min)

Pause café

Amphi 250B

›10:40 (1h15)

Session 2B
Ilaria Ciofini

› Amphi 250B

10:40 - 11:55 (1h15)

Session 2B

Amphi 250B

Ilaria Ciofini

› Annotation and prediction of carbohydrate binding sites on protein surface - Tatiana Galochkina, Biologie Intégrée du Globule Rouge - Equipe Dynamique des Systèmes et des Interactions des Macormolécules Biologiques 10:40-11:10 (30min)

› Looking for Tetrazine-based red dyes: a theoretical insight - Guillaume Le Breton, Institut de Chimie Moléculaire de l'Université de Bourgogne 11:10-11:25 (15min)

› Modelling spectroscopic signatures of turns in short peptides - Sébastien Menant, Normandie Univ, UNIROUEN, INSA Rouen, CNRS, COBRA 11:25-11:40 (15min)

› Revealing Solvent Effects on Chromophore Vibrational Spectra: Dynamic Insights from DFT/MM and Time-Series Analysis - Abir Kebabsa, Interfaces, Traitements, Organisation et Dynamique des Systèmes 11:40-11:55 (15min)

›12:00 (2h)

Déjeuner (libre)

12:00 - 14:00 (2h)

Déjeuner (libre)

›14:00 (2h05)

Session 3A
Carine Clavaguéra

› Amphi 250B

14:00 - 16:05 (2h05)

Session 3A

Amphi 250B

Carine Clavaguéra

› AI-powered Protein Modelling and Design - Sophie Barbe, Toulouse Biotechnology Institute (TBI) 14:00-14:40 (40min)

› Molecular mechanisms of phosphoester bond formation in abiotic conditions with reactive neural network potentials - Zakarya Benayad, Université Paris-Cité, PASTEUR, Département de chimie, École normale supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris 14:40-15:10 (30min)

› Elucidating Novel Pathways for Prebiotic Glycine Synthesis: Merging Enhanced Sampling and Neural Network Atomic Potentials - Léon Huet, Institut de minéralogie, de physique des matériaux et de cosmochimie, Physique des systèmes simples en conditions extrêmes [IMPMC] 15:10-15:25 (15min)

› Recent Advances and Challenges in Machine Learning Representations of Molecules - Julien Mairal, INRIA Grenoble 15:25-16:05 (40min)

›16:05 (30min)

Pause café

› Forum

16:05 - 16:35 (30min)

Pause café

Forum

›16:35 (45min)

Table ronde autour de l’I.A.
Benoît Gaüzère

› Amphi 250B

16:35 - 17:20 (45min)

Table ronde autour de l’I.A.

Amphi 250B

Benoît Gaüzère

›17:20 (1h)

Session 3B
Aurélien Moncomble

› Amphi 250B

17:20 - 18:20 (1h)

Session 3B

Amphi 250B

Aurélien Moncomble

› Quantum Modelling and Electronic Structure Analysis in the Field of Materials Science - Christine Frayret, LRCS - Hub de l'Energie, Réseau sur le Stockage Electrochimique de l'Energie (RS2E), Advanced Lithium Energy Storage Systems - ALISTORE (FRANCE) 17:20-17:50 (30min)

› Influence of the phytyl chain of chlorophyll a anionic on UV-vis spectra - Julia Attard, Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux, Institut de Chimie Physique 17:50-18:20 (30min)

›18:20 (2h10)

Session Poster 1
Avec cocktail dînatoire à 19h

› Forum

18:20 - 20:30 (2h10)

Session Poster 1

Forum

Avec cocktail dînatoire à 19h

› 1 - A Neural Network Potential Approach for the study of Phosphodiester Bond Reactivity - Olaia Anton, PASTEUR, Département de chimie, École normale supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris 18:20-20:30 (2h10)

› 2 - Tunneling dynamics of H/Pd(111) and its effect on the quantum mechanical evaluation of the ISF - Roberto Marquardt, Laboratoire de Chimie Quantique 18:20-20:30 (2h10)

› 3 - Asynchronous concerted mechanisms: coupling the reaction force constant and ELF/QTAIM analyses to locate primitive processes - Vanessa Labet, De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies 18:20-20:30 (2h10)

› 4 - Calculating redox potential of flavoproteins with the AMOEBA force field - Fabien Cailliez, Institut de Chimie Physique - Carine Clavaguéra, Institut de Chimie Physique 18:20-20:30 (2h10)

› 5 - Comparison of two machine learning interatomic potentials for bimetallic nanoparticles - Raphaël Vangheluwe, Institut de Chimie Physique 18:20-20:30 (2h10)

› 6 - Compression and prediction of molecular two-electron integrals using Gradient Boosting Tree Regressor - Kaoutar Elhaloui, Laboratoire de Chimie Physique - Matière et Rayonnement 18:20-20:30 (2h10)

› 7 - Computational investigation of vibronic effects on reverse intersystem crossing in CMA1 complexes - Laure de Thieulloy, Department of Energy Conversion and Storage, Technical University of Denmark 18:20-20:30 (2h10)

› 8 - Computational study of DNA three-way junctions - Nicolas Chéron, UMR PASTEUR, Département de chimie, École normale supérieure 18:20-20:30 (2h10)

› 9 - Computational study of the pressure-sensitive mechanoluminescent response in polymorphs of an anthracene derivative - Josianne Owona, Institut des Sciences Moléculaires, Donostia International Physics Center 18:20-20:30 (2h10)

› 10 - Dances with enzymes: Coarse-grained simulation of glycolytic enzyme assembly formation - Tom Miclot, J. Heyrovsky Institute of Physical Chemistry 18:20-20:30 (2h10)

› 11 - Deciphering the fuzzy interaction between the Tau-R2 repeat and tubulin C-terminal tails with classical MD simulations - Sophie Sacquin-Mora, Laboratoire Biochimie Théorique CNRS UPR9080, CNRS 18:20-20:30 (2h10)

› 12 - Deciphering the Secrets of Madder Molecules through Computational Chemistry - Romain BERRAUD-PACHE, Laboratoire d'Archéologie Moléculaire et Structurale 18:20-20:30 (2h10)

› 13 - Design, synthesis and propreties of modular Chiral Phosphoric Acid Organocatalysts - Mattéo CAYLA, Institut des Sciences Moléculaires 18:20-20:30 (2h10)

› 14 - DFT Calculations Reveal the Rules for the Design of Promising Single-Atom Alloy Catalysts - Romain Réocreux, ENS 18:20-20:30 (2h10)

› 15 - Dynamics of Protein–RNA Interfaces Using All-Atom Molecular Dynamics Simulations - Cécilia Hognon, Laboratoire Cibles Thérapeutique et Conception du médicament - Juliette Martin, Laboratoire de Biologie et Modélisation de la Cellule - Elisa Frezza, Laboratoire Cibles Thérapeutique et Conception du médicament 18:20-20:30 (2h10)

› 16 - ELF&IGM: A Modern Take on Electron Localization Function Topological Analysis - Hassan KHARTABIL, Institut de Chimie Moléculaire de Reims - UMR CNRS-URCA n° 7312 Université de Reims Champagne-Ardenne 18:20-20:30 (2h10)

› 17 - Enhancing QTAIM Implementation in ADF software - Victoria Castor Villegas, Univ Rouen Normandie 18:20-20:30 (2h10)

› 18 - Evaluation of non-covalent interactions with double-hybrid functionals - Davide Massafra, Institute of Chemistry for Life and Health Sciences 18:20-20:30 (2h10)

› 19 - Exploring the mechanisms of damage of biomolecules under ionising irradiation with numeric simulations - Thomas BOUKEKE-LESPLULIER, Institut de Chimie Physique, Laboratoire de Chimie 18:20-20:30 (2h10)

› 20 - Exploring the substrate Specificity of Dihydroflavonol-4-Reductase - Lucas DAVID, Institut de Chimie de Nice, Université Côte d'Azur 18:20-20:30 (2h10)

› 21 - From micro-solvation to solvation: Study of the interaction between pesticide, Ca2+ and water - Quentin Desdion, Modélisation, Agrégats, Dynamique (LCPQ) 18:20-20:30 (2h10)

› 22 - From triplet to singlet: exploring fluorescence enhancements in organic materials - Pedro Neto, Universidade de Brasilia [Brasília] 18:20-20:30 (2h10)

› 23 - Heat capacity of nitric acid by molecular dynamics - Julien Leprêtre, Laboratoire de Modélisation Thermodynamique et Thermochimie 18:20-20:30 (2h10)

› 24 - High-Pressure Response of the Coupled Dynamics of Lipids and Membrane Proteins - Yanna Gautier, Laboratoire de biochimie théorique [Paris] - Guillaume Stirnemann, Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640) 18:20-20:30 (2h10)

› 25 - In silico Identification of Potential TRPM7 Inhibitors for the Treatment of Pancreatic Ductal Adenocarcinoma - Jana SOPKOVA-DE OLIVEIRA SANTOS, Centre d'Etudes et de Recherche sur le Médicament de Normandie, Normandie Univ, UNICAEN, CERMN, 14000 Caen, France. 18:20-20:30 (2h10)

› 26 - Intelligent modeling and classification of NMR spectroscopic data - Fabien TORRALBA, Evear Extraction 18:20-20:30 (2h10)

› 27 - Investigation of gold and silver clusters using reactive force fields and machine learning potential - Adam Lahouari, Laboratoire de chimie théorique 18:20-20:30 (2h10)

› 28 - Multiscale Simulations to Unveil the Role of Divalent Cations in Ribozyme Catalysis - Laetitia Kantin, Laboratoire de biochimie théorique [Paris] - Julie Puyo-Fourtine, Laboratoire de biochimie théorique [Paris] - Kirill Zinovjev, Departamento de Química Física, Universitat de València - Iñaki Tuñon, Departamento de Química Física, Universitat de València 18:20-20:30 (2h10)

› 29 - Structural Analysis of the Drosophila Melanogaster's GSTome - Nicolas Petiot, Laboratoire Interdisciplinaire Carnot de Bourgogne 18:20-20:30 (2h10)

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