Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects

por Jaffrelot Inizan, Théo, Plé, Thomas, Adjoua, Olivier, Ren, Pengyu, Gökcan, Hatice, Isayev, Olexandr, Lagardère, Louis, Piquemal, Jean-Philip
Publicado 2023

High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling

por Jaffrelot Inizan, Théo, Célerse, Frédéric, Adjoua, Olivier, El Ahdab, Dina, Jolly, Luc-Henri, Liu, Chengwen, Ren, Pengyu, Montes, Matthieu, Lagarde, Nathalie, Lagardère, Louis, Monmarché, Pierre, Piquemal, Jean-Philip
Publicado 2021

Computationally driven discovery of SARS-CoV-2 M(pro) inhibitors: from design to experimental validation

por El Khoury, Léa, Jing, Zhifeng, Cuzzolin, Alberto, Deplano, Alessandro, Loco, Daniele, Sattarov, Boris, Hédin, Florent, Wendeborn, Sebastian, Ho, Chris, El Ahdab, Dina, Jaffrelot Inizan, Theo, Sturlese, Mattia, Sosic, Alice, Volpiana, Martina, Lugato, Angela, Barone, Marco, Gatto, Barbara, Macchia, Maria Ludovica, Bellanda, Massimo, Battistutta, Roberto, Salata, Cristiano, Kondratov, Ivan, Iminov, Rustam, Khairulin, Andrii, Mykhalonok, Yaroslav, Pochepko, Anton, Chashka-Ratushnyi, Volodymyr, Kos, Iaroslava, Moro, Stefano, Montes, Matthieu, Ren, Pengyu, Ponder, Jay W., Lagardère, Louis, Piquemal, Jean-Philip, Sabbadin, Davide
Publicado 2022