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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Program – NCSB 2024

Here is the program of NCSB 2024 (click on each title to read the abstract): 9:30 – 9:45: Welcome and introduction9:45 – 10:30: Massimiliano Bonomi (Institut Pasteur, CNRS, Paris) – Protein structural ensembles from 3D and 2D cryo-EM data10:30 – 11:00: Coffee break11:00 – 11:30: Chris Chipot (Université de Lorraine,…

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NCSB 2024

We are happy to announce that the second NCSB will be held on July 9th at Nancy , with the help of the LORIA and Inria. We have the pleasure of hosting internationally distinguished experts. Here is the program. Please remember to register! Registration is free but mandatory! The seminar will…

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