› Creation of stable biomimetic nanopores in view of water sea desalination - Fatouma HASSAN MOUSSA, SINERGIES (Soins intégrés, Nanomédecine, IA & Ingénierie pour la Santé)
15:00-15:15 (15min)
› Coarse-grained molecular dynamics simulation of liquid-liquid phase separation of intrinsically disordered proteins - Yingmin JIANG, Université Paris Saclay
15:15-15:30 (15min)
› Deciphering DFR substrate specificity and metabolic interactions using molecular dynamics and amino acid network analysis - Lucas DAVID, Institut de Chimie de Nice, Université Côte d'Azur
15:30-15:45 (15min)
› New players and metrics in challenging interfaces : the multiphosphorylated Tau-R2/tubulins complex as a case study for fuzzy interactions - Jules Marien, Laboratoire de biochimie théorique
16:45-17:00 (15min)
› In Silico Design and Prediction of Structural Properties of Dimerization Interfaces of Drosophila Melanogaster Gluthatione Transferases - Nicolas Petiot, Laboratoire Interdisciplinaire Carnot de Bourgogne
17:00-17:15 (15min)
› In Silico Study: Functionalization of a Graphene Surface for Detection of Guanine Quadruplexes - Aurianne RAINOT, Interfaces, Traitements, Organisation et Dynamique des Systèmes, Dipartamento Stebicef [Università degli studi di Palermo]
17:15-17:30 (15min)
› A Generative Hybrid Artificial Intelligence Approach for Designing Protein Assemblies - Delphine Dessaux, Toulouse Biotechnology Institute
18:15-18:30 (15min)
› Leveraging computational methods for protein engineering - Jelena Vucinic, Schrödinger
18:30-18:45 (15min)
› Advanced molecular dynamics simulations and AI for investigating and modulating ABC transporters - Ahmad ELBAHNSI, Inserm U1268 MCTR, CiTCoM UMR 8038 CNRS
09:00-09:15 (15min)
› A Single Framework to Accurately Predict Multiple Impact of Genetic Variants - Ragousandirane Radjasandirane, Université Paris Cité, BIGR, DSIMB Bioinformatics team
09:15-09:30 (15min)
› Molecular modelling of an intrinsically disordered protein (IDP), human endosulfatase 2 (HSULF2) - Jianjun TAO, LAMBE, Université d'Evry
09:30-09:45 (15min)
› Study of the Interaction Between MSMP and CCR2 Proteins using molecular dynamic simulations and machine learning - Léopold Quitté, GHU AP-HP Nord - Université Paris Cité, Centre Hospitalier Université Laval [Quebec]
09:45-10:00 (15min)
› In sillico studies of a membrane transporter involved in antibiotic resensitization - Côme Ghadi, UR 4258 CERMN, Centre d'Etudes et de Recherche sur le Médicament de Normandie
11:15-11:30 (15min)
› UnityMol-Lite: Cross-platform Collaboration and Interactive Methods for Molecular Modeling in Extended Reality - Mariano Spivak, Virtual & augmented ENvIronments for Simulation & Experiments - LISN, Laboratoire de Biochimie Théorique - Institut de Biologie Physico-Chimique
11:30-11:45 (15min)
› Unveiling G-Protein-Coupled Receptor Conformational Dynamics via Metadynamics Simulations and Markov State Models - Rita Ann Roessner, University of Montpellier
11:45-12:00 (15min)
› ComPASS, an efficient method to reveal communication pathways within protein-nucleic acid complexes - Yasaman Karami, Laboratoire Lorrain de Recherche en Informatique et ses Applications
14:00-14:15 (15min)
› Designing of novel broad spectrum antivirals - Marc Farag, Institut de Chimie Organique et Analytique
14:15-14:30 (15min)
› TNFα:TNFR1 complex in a membrane context: structural and functional insights - Elena Álvarez Sánchez, Unité en Sciences Biologiques et Biotechnologies de Nantes
14:30-14:45 (15min)
› Efficient compound selection strategies in lead optimization: insights from retrospective analysis - Pablo Mas, PASTEUR Lab, Sanofi-aventis recherche et développement, Integrated Drug Discovery, Molecular Design Sciences
14:45-15:00 (15min)
› Auto-Martini Update for Martini 3: Still Fast and Furious, Now More Accurate and Versatile - Magdalena Szczuka, Centre de Biologie Intégrative, Université de Toulouse, Eurofins Calixar
15:45-16:00 (15min)
› Bayesian Analysis of Constant pH MD and Protonation Couplings - Eliane Briand, Max Planck Institute for Multidisciplinary Sciences
16:30-16:45 (15min)
› HADDOCK3, a modular platform for biomolecular integrative modelling - Raphaëlle Versini, Utrecht University
16:45-17:00 (15min)
› Water Molecules as Molecular Probes: Understanding and Reshaping Enzyme Interiors - Gamze Tanriver, Tunneling Group, Biotechnology Centre, Silesian University of Technology
17:30-17:45 (15min)
› Unraveling the Impact of Cofactors on the Dynamics of BVMO enzymes. - Joseph REBEHMED, Department of Computer Science and Mathematics, Lebanese American University
17:45-18:00 (15min)
› Structure resolution of glucose units in a heparan sulfate mimetic (RGTA®) fragment by NMR and molecular dynamics simulations - Aubert De Lichy, Organ, Tissue, Regeneration, Repair, Replacement (OTR3), Université Paris Est Créteil (UPEC), Glycobiology, Cell Growth and Tissue Repair Research Unit (Gly-CRRET)
18:15-18:30 (15min)
› Histidine 73 methylation coordinates β-actin plasticity in response to key environmental factors - Adrien Schahl, Université Sorbonne Paris Cité, Institut de pharmacologie et de biologie structurale, KTH Royal Institute of Technology, Stockholm
09:15-09:30 (15min)
› Investigating SHAPE chemical reactivity of RNA molecules using a multiscale approach - Ameni Ben Abdeljaoued, Cibles Thérapeutiques et conception de médicaments
09:30-09:45 (15min)
› Sampling Effects on Photophysical Properties of Biliverdin in the GAF Domain of Bacterial Phytochrome by Advanced Molecular Dynamics Simulations - Volkan FINDIK, Université Gustave Eiffel
09:45-10:00 (15min)
› Multiscale in silico modeling and simulation of an antibody at ultra-low temperatures: impact of cryoprotectants and insights into the dimerization phenomenon. - Ravy Leon Foun Lin, Department of Biological Research on the Red Blood Cells, Université Paris Cité and Université des Antilles and Université de la Réunion, INSERM, BIGR, DSIMB Bioinformatics Team, F-75014 Paris, France, Audensiel Healthcare
10:50-11:05 (15min)
› Vibrational Spectroscopy of Chromophores in Solution: a Hybrid QM/MM Dynamics Approach Enhanced by Machine Learning - Abir Kebabsa, Interfaces, Traitements, Organisation et Dynamique des Systèmes
11:05-11:20 (15min)
› Computational prediction of modulatory ligands binding in synaptic receptors - Hryhory Sinenka, Laboratoire d'Ingénierie des Fonctions Moléculaires
11:20-11:35 (15min)
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