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Search Results - Luc-Henri Jolly
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Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
by
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
Published in
Chemical science (Cambridge)
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High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling
by
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
Published in
Chemical Science
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Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems
by
Adjoua, Olivier
,
Lagardère, Louis
,
Jolly, Luc-Henri
,
Durocher, Arnaud
,
Very, Thibaut
,
Dupays, Isabelle
,
Wang, Zhi
,
Inizan, Théo Jaffrelot
,
Célerse, Frédéric
,
Ren, Pengyu
,
Ponder, Jay W
,
Piquemal, Jean-Philip
Published in
Journal of chemical theory and computation
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Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV‑2 Main Protease Dimerization Interface
by
El Ahdab, Dina
,
Lagardère, Louis
,
Inizan, Théo Jaffrelot
,
Célerse, Fréderic
,
Liu, Chengwen
,
Adjoua, Olivier
,
Jolly, Luc-Henri
,
Gresh, Nohad
,
Hobaika, Zeina
,
Ren, Pengyu
,
Maroun, Richard G
,
Piquemal, Jean-Philip
Published in
The journal of physical chemistry letters
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Reconciling NMR Structures of the HIV‑1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations
by
El Khoury, Léa
,
Célerse, Frédéric
,
Lagardère, Louis
,
Jolly, Luc-Henri
,
Derat, Etienne
,
Hobaika, Zeina
,
Maroun, Richard G
,
Ren, Pengyu
,
Bouaziz, Serge
,
Gresh, Nohad
,
Piquemal, Jean-Philip
Published in
Journal of chemical theory and computation
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Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems
by
Adjoua, Olivier
,
Lagardère, Louis
,
Luc-Henri Jolly
,
Durocher, Arnaud
,
Very, Thibaut
,
Dupays, Isabelle
,
Wang, Zhi
,
Théo Jaffrelot Inizan
,
Célerse, Frédéric
,
Ren, Pengyu
,
Ponder, Jay W
,
Jean-Philip Piquemal
Published in
arXiv.org
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Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations
by
Khoury, Léa El
,
Célerse, Frédéric
,
Lagardère, Louis
,
Jolly, Luc-Henri
,
Derat, Etienne
,
Hobaika, Zeina
,
Maroun, Richard G.
,
Ren, Pengyu
,
Bouaziz, Serge
,
Gresh, Nohad
,
Piquemal, Jean-Philip
Published in
Journal of chemical theory and computation
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Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fieldsElectronic supplem...
by
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
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Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields† †Electronic supp...
by
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
Published in
Chemical science (Cambridge)
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10
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OSIPE — a tool for scientific programming in FORTRAN
by
Colonna, François
,
Jolly, Luc-Henri
,
Poirier, Raymond A.
,
Ángyán, János G.
,
Jansen, Georg
Published in
Computer physics communications
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