Accurate Biomolecular Simulations Account for Electronic Polarization

por Melcr, Josef, Piquemal, Jean-Philip
Publicado 2019

On the Quantum Chemical Nature of Lead(II) “Lone Pair”

por Gourlaouen, Christophe, Piquemal, Jean-Philip
Publicado 2021

Force-field-enhanced neural network interactions: from local equivariant embedding to atom-in-molecule properties and long-range effects

por Plé, Thomas, Lagardère, Louis, Piquemal, Jean-Philip
Publicado 2023

Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity

por Loco, Daniele, Lagardère, Louis, Adjoua, Olivier, Piquemal, Jean-Philip
Publicado 2021

Efficient and Accurate Description of Diels‐Alder Reactions Using Density Functional Theory

por Loco, Daniele, Chataigner, Isabelle, Piquemal, Jean‐Philip, Spezia, Riccardo
Publicado 2022

Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory

por Poier, Pier Paolo, Adjoua, Olivier, Lagardère, Louis, Piquemal, Jean-Philip
Publicado 2023

Revisiting H(2)O Nucleation around Au(+) and Hg(2+): The Peculiar “Pseudo-Soft” Character of the Gold Cation

por Chaudret, Robin, Contreras-Garcia, Julia, Delcey, Mickaël, Parisel, Olivier, Yang, Weitao, Piquemal, Jean-Philip
Publicado 2014

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

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

por Bedrov, Dmitry, Piquemal, Jean-Philip, Borodin, Oleg, MacKerell, Alexander D., Roux, Benoît, Schröder, Christian
Publicado 2019

Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects

por Jaffrelot Inizan, Théo, Plé, Thomas, Adjoua, Olivier, Ren, Pengyu, Gökcan, Hatice, Isayev, Olexandr, Lagardère, Louis, Piquemal, Jean-Philip
Publicado 2023

Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field

por Mu, Xiaojiao, Wang, Qiantao, Wang, Lee-Ping, Fried, Stephen D., Piquemal, Jean-Philip, Dalby, Kevin N., Ren, Pengyu
Publicado 2014

Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations

por Aviat, Félix, Levitt, Antoine, Stamm, Benjamin, Maday, Yvon, Ren, Pengyu, Ponder, Jay W., Lagardère, Louis, Piquemal, Jean-Philip
Publicado 2016

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

por Loco, Daniele, Lagardère, Louis, Cisneros, Gérardo A., Scalmani, Giovanni, Frisch, Michael, Lipparini, Filippo, Mennucci, Benedetta, Piquemal, Jean-Philip
Publicado 2019

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

Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems

por 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
Publicado 2021

High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling

por 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
Publicado 2021

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

Computationally driven discovery of SARS-CoV-2 M(pro) inhibitors: from design to experimental validation

por 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, Maria Ludovica, Bellanda, Massimo, Battistutta, Roberto, Salata, Cristiano, Kondratov, Ivan, Iminov, Rustam, Khairulin, Andrii, Mykhalonok, Yaroslav, Pochepko, Anton, Chashka-Ratushnyi, Volodymyr, Kos, Iaroslava, Moro, Stefano, Montes, Matthieu, Ren, Pengyu, Ponder, Jay W., Lagardère, Louis, Piquemal, Jean-Philip, Sabbadin, Davide
Publicado 2022