Publications by Frédéric Célerse

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Polymers containing ester bonds are ubiquitous. Often, these materials are mechanically challenged, which impacts their stability and degradation. While the accelerative effect of force on the degradation of polyester polymers is well recognized, little is ...

Structurally and conformationally diverse databases are needed to train accurate neural networks or kernel-based potentials capable of exploring the complex free energy landscape of flexible functional organic molecules. Curating such databases for species ...

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

Following our previous work (Chem. Sci. 2021, 12, 4889-4907), we study the structural dynamics of the SARS-CoV-2 Main Protease dimerization interface (apo dimer) by means of microsecond adaptive sampling molecular dynamics simulations (50 mu s) using the A ...

Simulations of chemical reactivity in condensed phase systems represent an ongoing challenge in computational chemistry, where traditional quantum chemical approaches typically struggle with both the size of the system and the potential complexity of the r ...

Frédéric Célerse

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Mechanical Acceleration of Ester Bond Hydrolysis in Polymers

From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface

Capturing Dichotomic Solvent Behavior in Solute−Solvent Reactions with Neural Network Potentials