Modeling rare events. Discovering reaction pathways, slow variables, and committor probabilities with machine learning

Chris Chipot Unité Mixte de Recherche, CNRS/UL 7565, Université de Lorraine, Vandoeuvre-les-Nancy, France At the atomic scale, simulating transitions between stable states of the free-energy landscape, often impeded by sluggish molecular processes, constitutes a daunting challenge. One common approach to overcoming these barriers and speeding up dynamics is supplied by…

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Protein structural ensembles from 3D and 2D cryo-EM data

Massimiliano Bonomi Institut Pasteur, Université Paris Cité, CNRS UMR 3528, Computational Structural Biology Unit, Paris, France Understanding the molecular mechanisms employed by biological systems to carry out their functions is often essential for rationally targeting associated diseases. In many cases, determining the three- dimensional (3D) structure of these systems provides…

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NCSB 2023

Mark your calendar for the first Nancy Computational Structural Biology Day (NCSB), organised with the help of the LORIA « Axe Transverse Santé Numérique » and Inria, on the FST campus at the Université de Lorraine (Amphi 7)  on Wednesday 12 July 2023. We will have a keynote presentation by distinguished Prof. Edward Egelman of…

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