1. Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation. Issue 13 (7th March 2022) Authors: 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... Journal: Chemical science Issue: Volume 13:Issue 13(2022) Page Start: 3674 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling. Issue 13 (26th February 2021) Authors: 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 Journal: Chemical science Issue: Volume 12:Issue 13(2021) Page Start: 4889 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗