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Théo Jaffrelot Inizan
Théo Jaffrelot Inizan
PSL Research University
Graphics processing unit
Organic chemistry
Inorganic chemistry
Arginine
Materials science
3
Papers
17
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High-Resolution Mining of SARS-CoV-2 Mpro Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling
2020
ChemRxiv
Théo Jaffrelot Inizan
Fréderic Célerse
Olivier Adjoua
Dina El Ahdab
Luc-Henri Jolly
Pengyu Ren
Matthieu Montes
Nathalie Lagarde
Louis Lagardère
Pierre Monmarché
Jean-Philip Piquemal
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Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems.
2020
arXiv: Computational Physics
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
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Binding and 2D organization of arginine on Cu(110)
2019
Applied Surface Science
Roberta Totani
Christophe Méthivier
Dominique Costa
Théo Jaffrelot Inizan
Claire-Marie Pradier
Vincent Humblot
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