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Author/Creator Lagardère, Louis

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
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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
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3. How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor‐like screening model. Issue 1 (31st August 2018)

Authors:
Stamm, Benjamin; Lagardère, Louis; Scalmani, Giovanni; Gatto, Paolo; Cancès, Eric; Piquemal, Jean‐Philip; Maday, Yvon; Mennucci, Benedetta; Lipparini, Filippo
Other Names:
Andreussi Oliviero guestEditor.; Frediani Luca guestEditor.; Kulik Heather J. guestEditor.
Journal:
International journal of quantum chemistry
Issue:
Volume 119:Issue 1(2019)
Page Start:
n/a
Record Type:
Journal Article
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5. Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short‐range penetration correction up to quadrupoles. Issue 5 (15th February 2016)

Authors:
Narth, Christophe; Lagardère, Louis; Polack, Étienne; Gresh, Nohad; Wang, Qiantao; Bell, David R.; Rackers, Joshua A.; Ponder, Jay W.; Ren, Pengyu Y.; Piquemal, Jean‐Philip
Journal:
Journal of computational chemistry
Issue:
Volume 37:Issue 5(2016)
Page Start:
494
Record Type:
Journal Article
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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
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