Publications de Frédéric Célerse

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

Anne-Clémence Corminboeuf, Matthew Wodrich, Raimon Fabregat I De Aguilar-Amat, Veronika Juraskova, Simone Gallarati, Frédéric Célerse

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 ...

Amer Chemical Soc2024

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

Anne-Clémence Corminboeuf, Matthew Wodrich, Veronika Juraskova, Shubhajit Das, Frédéric Célerse

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 ...

American Chemical Society (ACS)2024

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

Anne-Clémence Corminboeuf, Veronika Juraskova, Rubén Laplaza Solanas, Frédéric Célerse

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 ...

2022

Mechanical Acceleration of Ester Bond Hydrolysis in Polymers

Harm-Anton Klok, Anne-Clémence Corminboeuf, Jian Wang, Alice Boarino, Frédéric Célerse

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 ...

American Chemical Society2022

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

Théo Pierre Jaffrelot Inizan, Frédéric Célerse

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 ...

AMER CHEMICAL SOC2021