Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. - Jean-Philip Piquemal; Benjamin Williams-Hubbard; Natalie Fey; Robert J. Deeth; Nohad Gresh; Claude Giessner-Prettre (J. Comput. Chem., 2004)

Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry. - Jens Antony; Jean-Philip Piquemal; Nohad Gresh (J. Comput. Chem., 2005)

Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations. - Nohad Gresh; Jean-Philip Piquemal; Morris Krauss (J. Comput. Chem., 2005)

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution. - Jean-Philip Piquemal; Antonio Marquez; Olivier Parisel; Claude Giessner-Prettre (J. Comput. Chem., 2005)

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+). - Christophe Gourlaouen; Jean-Philip Piquemal; Trond Saue; Olivier Parisel (J. Comput. Chem., 2006)

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. - Celine Roux; Nohad Gresh; Lalith E. Perera; Jean-Philip Piquemal; Laurent Salmon (J. Comput. Chem., 2007)

Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments. - Julien Pilmé; Jean-Philip Piquemal (J. Comput. Chem., 2008)

Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes. - Robin Chaudret; Nohad Gresh; Olivier Parisel; Jean-Philip Piquemal (J. Comput. Chem., 2011)

Spin-driven activation of dioxygen in various metalloenzymes and their inspired models. - Aurélien de la Lande; Dennis R. Salahub; Jacques Maddaluno; Anthony Scemama; Julien Pilmé; Olivier Parisel; Helene Gerard; Michel Caffarel; Jean-Philip Piquemal (J. Comput. Chem., 2011)

Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds? - Krystel El Hage; Jean-Philip Piquemal; Zeina Hobaika; Richard G. Maroun; Nohad Gresh (J. Comput. Chem., 2013)

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field. - Michael Devereux; Nohad Gresh; Jean-Philip Piquemal; Markus Meuwly (J. Comput. Chem., 2014)

Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured waters. - Nohad Gresh; Krystel El Hage; David Perahia; Jean-Philip Piquemal; Catherine Berthomieu; Dorothée Berthomieu (J. Comput. Chem., 2014)

Characterizing Molecular Interactions in Chemical Systems. - David Günther; Roberto Álvarez Boto; Julia Contreras-García; Jean-Philip Piquemal; Julien Tierny (IEEE Trans. Vis. Comput. Graph., 2014)

Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination. - Benoit de Courcy; Etienne Derat; Jean-Philip Piquemal (J. Comput. Chem., 2015)

Quantum-chemistry based calibration of the alkali metal cation series (Li+-Cs+) for large-scale polarizable molecular mechanics/dynamics simulations. - Todor Dudev; Mike Devereux; Markus Meuwly; Carmay Lim; Jean-Philip Piquemal; Nohad Gresh (J. Comput. Chem., 2015)

Could the "Janus-like" properties of the halobenzene CX bond (X˭Cl, Br) be leveraged to enhance molecular recognition? - Krystel El Hage; Jean-Philip Piquemal; Zeina Hobaika; Richard G. Maroun; Nohad Gresh (J. Comput. Chem., 2015)

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. - Nohad Gresh; David Perahia; Benoit de Courcy; Johanna Foret; Celine Roux; Lea El-Khoury; Jean-Philip Piquemal; Laurent Salmon (J. Comput. Chem., 2016)

LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields. - Eric G. Kratz; Alice R. Walker; Louis Lagardère; Filippo Lipparini; Jean-Philip Piquemal; G. Andrés Cisneros (J. Comput. Chem., 2016)

Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. - 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 (J. Comput. Chem., 2016)

Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions. - Lea El-Khoury; Sehr Naseem-Khan; Karolina Kwapien; Zeina Hobaika; Richard G. Maroun; Jean-Philip Piquemal; Nohad Gresh (J. Comput. Chem., 2017)

Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs. - Matthew Harger; Daniel Li; Zhi Wang 021; Kevin N. Dalby; Louis Lagardère; Jean-Philip Piquemal; Jay W. Ponder; Pengyu Y. Ren (J. Comput. Chem., 2017)

Raising the Performance of the Tinker-HP Molecular Modeling Package on Intel's HPC Architectures: a Living Review [Article v1.0]. - Luc-Henri Jolly; Alejandro Duran; Louis Lagardère; Jay W. Ponder; Pengyu Y. Ren; Jean-Philip Piquemal (CoRR, 2019)

Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems. - Olivier Adjoua; Louis Lagardère; Luc-Henri Jolly; Arnaud Durocher; Thibaut Very; Isabelle Dupays; Zhi Wang 021; Théo Jaffrelot Inizan; Frédéric Célerse; Pengyu Y. Ren; Jay W. Ponder; Jean-Philip Piquemal (CoRR, 2020)

Calibration of the dianionic phosphate group: Validation on the recognition site of the homodimeric enzyme phosphoglucose isomerase. - Marion Devillers; Jean-Philip Piquemal; Laurent Salmon; Nohad Gresh (J. Comput. Chem., 2020)

Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory. - Pier Paolo Poier; Louis Lagardère; Jean-Philip Piquemal (CoRR, 2022)

ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations. - Igor Chollet; Louis Lagardère; Jean-Philip Piquemal (CoRR, 2022)

Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators. - Krystel El Hage; Giovanni Ribaudo; Louis Lagardère; Alberto Ongaro; Philippe H. Kahn; Luc Demange; Jean-Philip Piquemal; Giuseppe Zagotto; Nohad Gresh (J. Chem. Inf. Model., 2022)

FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials. - Thomas Plé; Olivier Adjoua; Louis Lagardère; Jean-Philip Piquemal (CoRR, 2024)

AMOEBA Polarizable Molecular Dynamics Simulations of Guanine Quadruplexes: From the c-Kit Proto-Oncogene to HIV-1. - Dina El Ahdab; Louis Lagardère; Zeina Hobaika; Théo Jaffrelot Inizan; Frédéric Célerse; Nohad Gresh; Richard G. Maroun; Jean-Philip Piquemal (J. Chem. Inf. Model., 2025)

VTX: Real-time high-performance molecular structure and dynamics visualization software. - 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; et al. (CoRR, 2025)