Jean-Philip Piquemal

35 papers Journal 35

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces. CoRR Nicolaï Gouraud, Côme Cattin, Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal
2026	J	`jnl`	The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery. CoRR Narjes Ansari, César Feniou, Nicolaï Gouraud, Daniele Loco, Siwar Badreddine, Baptiste Claudon, Félix Aviat, Marharyta Blazhynska, Kevin Gasperich, Guillaume Michel, Diata Traore, Corentin Villot, Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal
2025	J	`jnl`	AMOEBA Polarizable Molecular Dynamics Simulations of Guanine Quadruplexes: From the c-Kit Proto-Oncogene to HIV-1. J. Chem. Inf. Model. Dina El Ahdab, Louis Lagardère, Zeina Hobaika, Théo Jaffrelot Inizan, Frédéric Célerse, Nohad Gresh, Richard G. Maroun, Jean-Philip Piquemal
2025	J	`jnl`	Interactive visualization of large molecular systems with VTX: example with a minimal whole-cell model. Frontiers Bioinform. Maxime Maria, Valentin Guillaume, Simon Guionnière, Nicolas Dacquay, Cyprien Plateau-Holleville, Vincent Larroque, Jean Lardé, Yassine Naimi, Jean-Philip Piquemal, Guillaume Levieux, Nathalie Lagarde, Stéphane Mérillou, Matthieu Montès
2025	J	`jnl`	VTX: Real-time high-performance molecular structure and dynamics visualization software. CoRR Maxime Maria, Simon Guionnière, Nicolas Dacquay, Cyprien Plateau-Holleville, Valentin Guillaume, Vincent Larroque, Jean Lardé, Yassine Naimi, Jean-Philip Piquemal, Guillaume Levieux, Nathalie Lagarde, Stéphane Mérillou, Matthieu Montès
2025	J	`jnl`	VTX: real-time high-performance molecular structure and dynamics visualization software. Bioinform. Maxime Maria, Simon Guionnière, Nicolas Dacquay, Cyprien Plateau-Holleville, Valentin Guillaume, Vincent Larroque, Jean Lardé, Yassine Naimi, Jean-Philip Piquemal, Guillaume Levieux, Nathalie Lagarde, Stéphane Mérillou, Matthieu Montès
2024	J	`jnl`	FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials. CoRR Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal
2022	J	`jnl`	ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations. CoRR Igor Chollet, Louis Lagardère, Jean-Philip Piquemal
2022	J	`jnl`	Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory. CoRR Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
2022	J	`jnl`	Targeting the Major Groove of the Palindromic d(GGCGCC) J. Chem. Inf. Model. Krystel El Hage, Giovanni Ribaudo, Louis Lagardère, Alberto Ongaro, Philippe H. Kahn, Luc Demange, Jean-Philip Piquemal, Giuseppe Zagotto, Nohad Gresh
2020	J	`jnl`	Calibration of the dianionic phosphate group: Validation on the recognition site of the homodimeric enzyme phosphoglucose isomerase. J. Comput. Chem. Marion Devillers, Jean-Philip Piquemal, Laurent Salmon, Nohad Gresh
2020	J	`jnl`	Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems. CoRR Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly, Arnaud Durocher, Thibaut Very, Isabelle Dupays, Zhi Wang, Théo Jaffrelot Inizan, Frédéric Célerse, Pengyu Y. Ren, Jay W. Ponder, Jean-Philip Piquemal
2019	J	`jnl`	Raising the Performance of the Tinker-HP Molecular Modeling Package on Intel's HPC Architectures: a Living Review [Article v1.0]. CoRR Luc-Henri Jolly, Alejandro Duran, Louis Lagardère, Jay W. Ponder, Pengyu Y. Ren, Jean-Philip Piquemal
2017	J	`jnl`	Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions. J. Comput. Chem. Lea El-Khoury, Sehr Naseem-Khan, Karolina Kwapien, Zeina Hobaika, Richard G. Maroun, Jean-Philip Piquemal, Nohad Gresh
2017	J	`jnl`	Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs. J. Comput. Chem. Matthew Harger, Daniel Li, Zhi Wang, Kevin N. Dalby, Louis Lagardère, Jean-Philip Piquemal, Jay W. Ponder, Pengyu Y. Ren
2016	J	`jnl`	Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown. J. Comput. Chem. Nohad Gresh, David Perahia, Benoit de Courcy, Johanna Foret, Celine Roux, Lea El-Khoury, Jean-Philip Piquemal, Laurent Salmon
2016	J	`jnl`	LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields. J. Comput. Chem. Eric G. Kratz, Alice R. Walker, Louis Lagardère, Filippo Lipparini, Jean-Philip Piquemal, G. Andrés Cisneros
2016	J	`jnl`	Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. J. Comput. Chem. Christophe Narth, Louis Lagardère, Étienne Polack, Nohad Gresh, Qiantao Wang, David R. Bell, Joshua A. Rackers, Jay W. Ponder, Pengyu Y. Ren, Jean-Philip Piquemal
2015	J	`jnl`	Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination. J. Comput. Chem. Benoit de Courcy, Etienne Derat, Jean-Philip Piquemal
2015	J	`jnl`	Could the "Janus-like" properties of the halobenzene CX bond (X˭Cl, Br) be leveraged to enhance molecular recognition? J. Comput. Chem. Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun, Nohad Gresh
2015	J	`jnl`	Quantum-chemistry based calibration of the alkali metal cation series (Li J. Comput. Chem. Todor Dudev, Mike Devereux, Markus Meuwly, Carmay Lim, Jean-Philip Piquemal, Nohad Gresh
2014	J	`jnl`	A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field. J. Comput. Chem. Michael Devereux, Nohad Gresh, Jean-Philip Piquemal, Markus Meuwly
2014	J	`jnl`	Characterizing Molecular Interactions in Chemical Systems. IEEE Trans. Vis. Comput. Graph. David Günther, Roberto Álvarez Boto, Julia Contreras-García, Jean-Philip Piquemal, Julien Tierny
2014	J	`jnl`	Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured waters. J. Comput. Chem. Nohad Gresh, Krystel El Hage, David Perahia, Jean-Philip Piquemal, Catherine Berthomieu, Dorothée Berthomieu
2013	J	`jnl`	Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds? J. Comput. Chem. Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun, Nohad Gresh
2011	J	`jnl`	Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes. J. Comput. Chem. Robin Chaudret, Nohad Gresh, Olivier Parisel, Jean-Philip Piquemal
2011	J	`jnl`	Spin-driven activation of dioxygen in various metalloenzymes and their inspired models. J. Comput. Chem. Aurélien de la Lande, Dennis R. Salahub, Jacques Maddaluno, Anthony Scemama, Julien Pilmé, Olivier Parisel, Helene Gerard, Michel Caffarel, Jean-Philip Piquemal
2008	J	`jnl`	Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments. J. Comput. Chem. Julien Pilmé, Jean-Philip Piquemal
2007	J	`jnl`	Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from J. Comput. Chem. Celine Roux, Nohad Gresh, Lalith E. Perera, Jean-Philip Piquemal, Laurent Salmon
2006	J	`jnl`	Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+). J. Comput. Chem. Christophe Gourlaouen, Jean-Philip Piquemal, Trond Saue, Olivier Parisel
2005	J	`jnl`	A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution. J. Comput. Chem. Jean-Philip Piquemal, Antonio Marquez, Olivier Parisel, Claude Giessner-Prettre
2005	J	`jnl`	Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry. J. Comput. Chem. Jens Antony, Jean-Philip Piquemal, Nohad Gresh
2005	J	`jnl`	Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations. J. Comput. Chem. Nohad Gresh, Jean-Philip Piquemal, Morris Krauss
2004	J	`jnl`	Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. J. Comput. Chem. Jean-Philip Piquemal, Benjamin Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre
2003	J	`jnl`	Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. J. Comput. Chem. Jean-Philip Piquemal, Benjamin Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre