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 - 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 - 10:40 (30min)
Pause café
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)
12:00 - 14:00 (2h)
Déjeuner (libre)
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 - 16:35 (30min)
Pause café
Forum
16:35 - 17:20 (45min)
Table ronde autour de l’I.A.
Amphi 250B
Benoît Gaüzère
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 - 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)
