A Simple Isomerization of the Purine Scaffold of a Kinase Inhibitor, Roscovitine, Affords a Four- to Seven-Fold Enhancement of Its Affinity for Four CDKs. Could This Be Traced Back...

por El Hage, Krystel, Piquemal, Jean-Philip, Oumata, Nassima, Meijer, Laurent, Galons, Hervé, Gresh, Nohad
Publicado 2017

Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G(4)/C(16) Base-Pair

por El Darazi, Perla, El Khoury, Léa, El Hage, Krystel, Maroun, Richard G., Hobaika, Zeina, Piquemal, Jean-Philip, Gresh, Nohad
Publicado 2020

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

por Wang, Qiantao, Rackers, Joshua A., He, Chenfeng, Qi, Rui, Narth, Christophe, Lagardere, Louis, Gresh, Nohad, Ponder, Jay W., Piquemal, Jean-Philip, Ren, Pengyu
Publicado 2015

Design of Group IIA Secreted/Synovial Phospholipase A(2) Inhibitors: An Oxadiazolone Derivative Suppresses Chondrocyte Prostaglandin E(2) Secretion

por Ombetta, Jean-Edouard, Thelier, Natacha, Dong, Chang Zhi, Plocki, Stéphanie, Tsagris, Lydia, Rannou, François, Massicot, France, Djimdé, Atimé, El-Hayek, Elissar, Shi, Yiming, Heymans, Françoise, Gresh, Nohad, Chauvet, Caroline
Publicado 2010

4-(N-Alkyl- and -Acyl-amino)-1,2,4-triazole-3-thione Analogs as Metallo-β-Lactamase Inhibitors: Impact of 4-Linker on Potency and Spectrum of Inhibition

por Gavara, Laurent, Verdirosa, Federica, Legru, Alice, Mercuri, Paola Sandra, Nauton, Lionel, Sevaille, Laurent, Feller, Georges, Berthomieu, Dorothée, Sannio, Filomena, Marcoccia, Francesca, Tanfoni, Silvia, De Luca, Filomena, Gresh, Nohad, Galleni, Moreno, Docquier, Jean-Denis, Hernandez, Jean-François
Publicado 2020

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields

por 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
Publicado 2017