Elise Dumont ICB, CNRS, Université Côte d’Azur, Niceelise.dumont@univ-cotedazur.fr Abstract Interaction of ligands with protein is a hallmark in Computational Biochemistry, which has triggered many developments to reach chemical accuracy. These calculations remain computationally demanding to ensure convergence, AI-based methods are increasingly popular to design ahead of experimental on-demand ligands with…
Roland H. Stote Université de Strasbourg, CNRS, Inserm IGBMC UMR 7104-UMR-S 1258, F-67400 Illkirch, France Abstract. Nuclear receptors are ligand-regulated transcription factors that control key physiological processes, including metabolism, development, and cellular homeostasis. Although experimental structures have revealed detailed static snapshots of these proteins, the functionality of nuclear receptors relies…
Julia Kacher, Mounir TarekUniversity of Lorraine, UMR CNRS 7019 LPCT, Boulevard des Aiguillettes 54500 Vandœuvre-lès-Nancy, France Abstract.Understanding rare conformational transitions in biomolecular systems remains a central challenge in computational biophysics. While molecular dynamics simulations provide atomistic resolution, the combination of high free-energy barriers and millisecond-second timescales makes the extraction of…
Dr. Mehdi D. Davari Department of Bioorganic Chemistry, Leibniz Institute of Plant Biochemistry, Weinberg 3,06120 Halle, Germany, Email: mehdi.davari@ipb-halle.de Abstract. The ability to tailor protein function underpins progress in biotechnology, medicine, and sustainable biocatalytic processes. Yet the immense size of protein sequence space, combined with experimental limitations in screening capacity,…
Francois Dehez LPCT, CNRS, Université de Lorraine, Nancy
Charles L. Brooks IIICyrus Levinthal Distinguished University Professor of Chemistry and BiophysicsWarner-Lambert/Parke-Davis Professor of ChemistryProfessor of Chemistry and Professor of BiophysicsChair of BiophysicsDepartments of Chemistry and BiophysicsUniversity of Michigan Abstract.Exploiting sequence to function relationships is fundamental to the methodology of directed evolution in the context of biocatalyst discovery and design.…
Frederic Cazals Frederic.Cazals@inria.frCentre Inria d’Université Côte d’Azur, Algorithms-Biology-Structure Abstract The function of proteins relies on a subtle mix between structural and dynamical properties (thermodynamics, kinetics). Deep learning based methods, pioneered by AlphaFold, for which the 2024 Nobel prize in chemistry was co-awarded, have revolutionized protein structure prediction and enabled the…
Luiz Felipe Piochi, Yasaman Karami*, Hamed Khakzad* Université de Lorraine, CNRS, Inria, LORIA, F-54000 Nancy, France AbstractProtein conformational plasticity underpins allosteric regulation, fold switching, and post-translational modification accessibility, yet no existing method can probe this property at the proteome scale without simulation. Here we show that SimpleFold, a flow-matching protein…
We are happy to announce that the second NCSB will be held on June 19th, 2025 at Nancy , with the support of the Centre Inria de l’Universite de Lorraine, LORIA and GDR BIMMM. We have the pleasure of hosting internationally distinguished experts in computational and structural biology. Here is…
Omid Mokhtari Inria, Loria, CNRS, Universite de Lorraine, Nancy Proteins are dynamic entities, and their conformational flexibility, particularly in intrinsically disordered regions (IDRs), plays a crucial role in their function. While significant progress has been made in predicting protein-protein interfaces, existing methods often overlook conformational heterogeneity. We employ state-of-the-art geometric…