1. An optimized charge penetration model for use with the AMOEBA force field. Issue 1 (30th November 2016) Authors: Rackers, Joshua A.; Wang, Qiantao; Liu, Chengwen; Piquemal, Jean-Philip; Ren, Pengyu; Ponder, Jay W. Journal: Physical chemistry chemical physics Issue: Volume 19:Issue 1(2017) Page Start: 276 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. 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) ↗
3. 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) ↗
4. Interpretation of the reduced density gradient. (17th April 2016) Authors: Boto, Roberto A.; Contreras-García, Julia; Tierny, Julien; Piquemal, Jean-Philip Journal: Molecular physics Issue: Volume 114:Number 7/8(2016) Page Start: 1406 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Solvation effects drive the selectivity in Diels–Alder reaction under hyperbaric conditions. Issue 49 (20th May 2020) Authors: Loco, Daniele; Spezia, Riccardo; Cartier, François; Chataigner, Isabelle; Piquemal, Jean-Philip Journal: Chemical communications Issue: Volume 56:Issue 49(2020) Page Start: 6632 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields. Issue 4 (5th December 2017) Authors: Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F.; Harger, Matthew; Torabifard, Hedieh; Cisneros, G. Andrés; Schnieders, Michael J.; Gresh, Nohad; Maday, Yvon; Ren, Pengyu Y.; Ponder, Jay W.; Piquemal, Jean-Philip Journal: Chemical science Issue: Volume 9:Issue 4(2018) Page Start: 956 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings. Issue 30 (20th June 2019) Authors: Loco, Daniele; Lagardère, Louis; Cisneros, Gérardo A.; Scalmani, Giovanni; Frisch, Michael; Lipparini, Filippo; Mennucci, Benedetta; Piquemal, Jean-Philip Journal: Chemical science Issue: Volume 10:Issue 30(2019) Page Start: 7200 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗