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ORCIDJean-Philip Piquemal
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2020 – today
- 2024
[i5]Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal:
FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials. CoRR abs/2405.01491 (2024)- 2022
- [j24]Krystel El Hage
, Giovanni Ribaudo, Louis Lagardère, Alberto Ongaro, Philippe H. Kahn, Luc Demange, Jean-Philip Piquemal, Giuseppe Zagotto, Nohad Gresh:
Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators. J. Chem. Inf. Model. 62(24): 6649-6666 (2022) - [i4]Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal:
Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory. CoRR abs/2210.09784 (2022) - [i3]Igor Chollet, Louis Lagardère, Jean-Philip Piquemal:
ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations. CoRR abs/2212.08284 (2022) - 2020
- [j23]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): 839-854 (2020) - [i2]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 abs/2011.01207 (2020)
2010 – 2019
- 2019
- [i1]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 abs/1906.01211 (2019) - 2017
- [j22]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): 1897-1920 (2017) - [j21]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): 2047-2055 (2017) - 2016
- [j20]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): 494-506 (2016) - [j19]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): 1019-1029 (2016) - [j18]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): 2770-2782 (2016) - 2015
- [j17]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): 210-221 (2015) - [j16]Todor Dudev, Mike Devereux, Markus Meuwly, Carmay Lim, Jean-Philip Piquemal, Nohad Gresh:
Quantum-chemistry based calibration of the alkali metal cation series (Li+-Cs+) for large-scale polarizable molecular mechanics/dynamics simulations. J. Comput. Chem. 36(5): 285-302 (2015) - [j15]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): 1167-1175 (2015) - 2014
- [j14]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): 1577-1591 (2014) - [j13]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): 2096-2106 (2014) - [j12]David Günther, Roberto Álvarez Boto, Julia Contreras-García, Jean-Philip Piquemal, Julien Tierny:
Characterizing Molecular Interactions in Chemical Systems. IEEE Trans. Vis. Comput. Graph. 20(12): 2476-2485 (2014) - 2013
- [j11]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): 1125-1135 (2013) - 2011
- [j10]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): 1178-1182 (2011) - [j9]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): 2949-2957 (2011)
2000 – 2009
- 2008
- [j8]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): 1440-1449 (2008) - 2007
- [j7]Celine Roux, Nohad Gresh, Lalith E. Perera, Jean-Philip Piquemal, Laurent Salmon:
Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanics. J. Comput. Chem. 28(5): 938-957 (2007) - 2006
- [j6]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): 142-156 (2006) - 2005
- [j5]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): 1052-1062 (2005) - [j4]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): 1113-1130 (2005) - [j3]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): 1131-1147 (2005) - 2004
- [j2]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): 308 (2004) - 2003
- [j1]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): 1963-1970 (2003)
Coauthor Index
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