Jean-Philip Piquemal

Publication Activity (10 Years)

Years Active: 2003-2024
Publications (10 Years): 12

Top Topics

Complex Biological Systems

Gradient Vector Flow

Image Recognition

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

IEEE Trans. Vis. Comput. Graph.

Publications

Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal
FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials. CoRR (2024)
Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory. CoRR (2022)
Igor Chollet, Louis Lagardère, Jean-Philip Piquemal
ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations. CoRR (2022)
Krystel El Hage, Giovanni Ribaudo, Louis Lagardère, Alberto Ongaro, Philippe H. Kahn, Luc Demange, Jean-Philip Piquemal, Giuseppe Zagotto, Nohad Gresh
Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators. J. Chem. Inf. Model. 62 (24) (2022)
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
Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems. CoRR (2020)
Marion Devillers, Jean-Philip Piquemal, Laurent Salmon, Nohad Gresh
Calibration of the dianionic phosphate group: Validation on the recognition site of the homodimeric enzyme phosphoglucose isomerase. J. Comput. Chem. 41 (8) (2020)
Luc-Henri Jolly, Alejandro Duran, Louis Lagardère, Jay W. Ponder, Pengyu Y. Ren, Jean-Philip Piquemal
Raising the Performance of the Tinker-HP Molecular Modeling Package on Intel's HPC Architectures: a Living Review [Article v1.0]. CoRR (2019)
Lea El-Khoury, Sehr Naseem-Khan, Karolina Kwapien, Zeina Hobaika, Richard G. Maroun, Jean-Philip Piquemal, Nohad Gresh
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. 38 (22) (2017)
Matthew Harger, Daniel Li, Zhi Wang, Kevin N. Dalby, Louis Lagardère, Jean-Philip Piquemal, Jay W. Ponder, Pengyu Y. Ren
Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs. J. Comput. Chem. 38 (23) (2017)
Nohad Gresh, David Perahia, Benoit de Courcy, Johanna Foret, Celine Roux, Lea El-Khoury, Jean-Philip Piquemal, Laurent Salmon
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. 37 (32) (2016)
Eric G. Kratz, Alice R. Walker, Louis Lagardère, Filippo Lipparini, Jean-Philip Piquemal, G. Andrés Cisneros
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields. J. Comput. Chem. 37 (11) (2016)
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
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. J. Comput. Chem. 37 (5) (2016)
Benoit de Courcy, Etienne Derat, Jean-Philip Piquemal
Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination. J. Comput. Chem. 36 (15) (2015)
Todor Dudev, Mike Devereux, Markus Meuwly, Carmay Lim, Jean-Philip Piquemal, Nohad Gresh
) for large-scale polarizable molecular mechanics/dynamics simulations. J. Comput. Chem. 36 (5) (2015)
Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun, Nohad Gresh
Could the "Janus-like" properties of the halobenzene CX bond (X˭Cl, Br) be leveraged to enhance molecular recognition? J. Comput. Chem. 36 (4) (2015)
Michael Devereux, Nohad Gresh, Jean-Philip Piquemal, Markus Meuwly
A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field. J. Comput. Chem. 35 (21) (2014)
David Günther, Roberto Álvarez Boto, Juila Contreras-Garcia, Jean-Philip Piquemal, Julien Tierny
Characterizing Molecular Interactions in Chemical Systems. IEEE Trans. Vis. Comput. Graph. 20 (12) (2014)
Nohad Gresh, Krystel El Hage, David Perahia, Jean-Philip Piquemal, Catherine Berthomieu, Dorothée Berthomieu
Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured waters. J. Comput. Chem. 35 (29) (2014)
Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun, Nohad Gresh
Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds? J. Comput. Chem. 34 (13) (2013)
Aurélien de la Lande, Dennis R. Salahub, Jacques Maddaluno, Anthony Scemama, Julien Pilmé, Olivier Parisel, Helene Gerard, Michel Caffarel, Jean-Philip Piquemal
Spin-driven activation of dioxygen in various metalloenzymes and their inspired models. J. Comput. Chem. 32 (6) (2011)
Robin Chaudret, Nohad Gresh, Olivier Parisel, Jean-Philip Piquemal
Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes. J. Comput. Chem. 32 (14) (2011)
Julien Pilmé, Jean-Philip Piquemal
Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments. J. Comput. Chem. 29 (9) (2008)
Celine Roux, Nohad Gresh, Lalith E. Perera, Jean-Philip Piquemal, Laurent Salmon
studied by polarizable molecular mechanics and quantum mechanics. J. Comput. Chem. 28 (5) (2007)
Christophe Gourlaouen, Jean-Philip Piquemal, Trond Saue, Olivier Parisel
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. 27 (2) (2006)
Jens Antony, Jean-Philip Piquemal, Nohad Gresh
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. 26 (11) (2005)
Nohad Gresh, Jean-Philip Piquemal, Morris Krauss
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. 26 (11) (2005)
Jean-Philip Piquemal, Antonio Marquez, Olivier Parisel, Claude Giessner-Prettre
A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution. J. Comput. Chem. 26 (10) (2005)
Jean-Philip Piquemal, Benjamin Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre
Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. J. Comput. Chem. 25 (2) (2004)
Jean-Philip Piquemal, Benjamin Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre
Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. J. Comput. Chem. 24 (16) (2003)