Category: Abstracts

Enhancing Protein Binding Site Prediction with Dynamic Features and Surface-Core Discrimination

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…

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Accurate binder design using BindCraf

Martin Pacesa LPDI, EPFL, Switzerland Protein–protein interactions (PPIs) are at the core of all key biological processes. However, the complexity of the structural features that determine PPIs makes their design challenging. We present BindCraft, an open-source and automated pipeline for de novo protein binder design with experimental success rates of…

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Exploring epigenetic mechanisms with all-atom MD simulations

BIGNON Emmanuelle;A QIU Yuya;A SMIRNOVA Ekaterina;B SCHULTZ Patrick;B PAPAI Gabor;B BEN SHEM AdamB A) Université de Lorraine and CNRS, UMR 7019 LPCT, Nancy, France; B) Department of Integrated Structural Biology, IGBMC, CNRS and INSERM, UMR 7104-UMR-S 1258, Illkirch, France emmanuelle.bignon@univ-lorraine.fr Gene activity is tightly controlled by reversible chemical modifications called…

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Modelling host-pathogen interactions using multiscale MD simulations: the Mycobacterium tuberculosis case

Matthieu Chavent Laboratoire de Microbiologie et Génétique Moléculaires (LMGM), Centre de Biologie Intégrative (CBI), Université de Toulouse, CNRS, UPS, Toulouse 31400, France Mycobacterium tuberculosis, the pathogen responsible for the infectious disease tuberculosis, is known for its thick and waxy envelope constituted of numerous complex lipids (1). These lipids act both…

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DNA processing during conjugative transfer of ICEs from Firmicutes

Nicols Soler Université de Lorraine, Dynamic, Nancy Bacterial genomes mainly evolve through horizontal gene exchanges. They nobably enable the spreading of virulence or antibiotic resistance genes. A major mechanism for these genetic exchanges is bacterial conjugation, which requires cell-cell contact. It is mediated by mobile genetic elements such as conjugative…

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Explaining Conformational Diversity in Protein Families through Molecular Motions

Elodie Laine Laboratoire de Biologie Computationnelle et Quantitative, Sorbonne Université-CNRS, Paris, France  Proteins play a central role in biological processes, and understanding their conformational variability is crucial for unraveling their functional mechanisms. Recent advancements in high-throughput technologies have enhanced our knowledge of protein structures, yet predicting their multiple conformational states…

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