Fréderic Célerse (Frédéric Célerse)

Publication Activity (10 Years)

Years Active: 2021-2024
Publications (10 Years): 10

Top Topics

Escherichia Coli

Cystic Fibrosis

Top Venues

Journal of chemical information and modeling

Journal of chemical theory and computation

The journal of physical chemistry letters

Chemical science

This page only lists publications with an associated author ORCID identifier.

Publications

Fréderic Célerse, Matthew D Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminbœuf
From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials. Journal of chemical information and modeling 64 (4) (2024)
Fréderic Célerse, Matthew D Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminbœuf
From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials. Journal of chemical information and modeling 64 (4) (2024)
Fréderic Célerse, Matthew D Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminbœuf
From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials. Journal of chemical information and modeling 64 (4) (2024)
Fréderic Célerse, Matthew D Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminbœuf
From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials. Journal of chemical information and modeling 64 (4) (2024)
Fréderic Célerse, Matthew D Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminbœuf
From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials. Journal of chemical information and modeling 64 (4) (2024)
Fréderic Célerse, Matthew D Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminbœuf
From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials. Journal of chemical information and modeling (2024)
Théo Jaffrelot Inizan, Fréderic Célerse, Olivier Adjoua, Dina El Ahdab, Luc-Henri Jolly, Chengwen Liu, Pengyu Ren, Matthieu Montes, Nathalie Lagarde, Louis Lagardère, Pierre Monmarché, Jean-Philip Piquemal
High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling. Chemical science 12 (13) (2021)
Fréderic Célerse, Louis Lagardère, Etienne Derat, Jean-Philip Piquemal
Correction to "Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems". Journal of chemical theory and computation 17 (5) (2021)
Dina El Ahdab, Louis Lagardère, Théo Jaffrelot Inizan, Fréderic Célerse, Chengwen Liu, Olivier Adjoua, Luc-Henri Jolly, Nohad Gresh, Zeina Hobaika, Pengyu Ren, Richard G Maroun, Jean-Philip Piquemal
Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface. The journal of physical chemistry letters 12 (26) (2021)
Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly, Arnaud Durocher, Thibaut Very, Isabelle Dupays, Zhi Wang, Théo Jaffrelot Inizan, Fréderic Célerse, Pengyu Ren, Jay W Ponder, Jean-Philip Piquemal
Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems. Journal of chemical theory and computation 17 (4) (2021)