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Jean-Philip Piquemal

CV of Jean-Philip Piquemal
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Researcher identifiers
  • IdHAL jean-philip-piquemal
  • ResearcherId : B-9901-2009
  • ORCID 0000-0001-6615-9426
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  • IdRef : 089289439
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**Jean-Philip Piquemal** Sorbonne Université (SU), Laboratoire de Chimie Théorique, UMR 7616 CNRS, Tour 12-13, 4 place Jussieu, 75252 Paris Cedex, France. Tel:(+33) 144272504 ; FAX: (+33)144274117 ; E-mail : jean-philip.piquemal (at) ; Homepage:; Twitter: [@jppiquem]( (personal); [@piquemalgroup]( (research team) Mastodon: []( LinkedIn: [@jppiquem]( **Research Interests:** * Computational Quantum Chemistry; * Molecular Simulation; * Computational Drug Discovery; * Computer Science including High Performance Computing, Quantum Computing and Machine Learning. **Present Position** * Distinguished Professor (EXceptional class, PREX2) of Theoretical Chemistry, [Sorbonne Université]( (Paris, France); * Director of the [Laboratoire de Chimie Théorique, UMR 7616 Sorbonne Université & CNRS, Department of Chemistry;]( * Principal Investigator, [EMC2 (Extreme-scale Mathematically-based Computational Chemistry)]( ERC SyG project; * Research Adjunct Professor, [Department of Biomedical Engineering](, The University of Texas at Austin (USA); * Member of the [PRACE]( Steering Commitee (Partnership for Advanced Computing in Europe). * Editor, [Results in Chemistry]( (Elsevier). **Updated Publication List and Bibliometrics :** See my [Google scholar profil]( or visit my webpage : []( "Jean-Philip Piquemal publications") **Software development** My research team and I lead the development of the Tinker-HP molecular dynamics package ([]( "Tinker-HP")) dedicated to new generation potentials (polarizable force fields and neural networks). **Professional Background** * 2023-present : Distinguished Professor (Exceptional class, PREX-2), CNU section 31, SU. * 2020-present : Member of the [PRACE]( Steering Commitee (Partnership for Advanced Computing in Europe). * 2019-2023 : Distinguished Professor (Exceptional class, PREX-1), CNU section 31, SU. * 2019-present : Director [Laboratoire de Chimie Théorique (LCT)](, Department of Chemistry, SU & CNRS * 2019-present : Team leader: Extreme-scale Mathematically-based Computational Chemistry (EMC2), [LCT](, SU/CNRS. * 2019-present : PI of the [EMC2 ERC Synergy project]( (2019-2025) * 2015-present : Research Adjunct Professor, [Department of Biomedical Engineering](, The University of Texas at Austin (USA). * 2016-2021 : Junior Member of the [Institut Universitaire de France]( (research chair) * 2016-2019 : Full Professor (first class, PR1), CNU section 31, SU. * 2012-2019 : Team leader of the MC2 interdisciplinary project team at [ISCD]( (Institute for Computations and data), SU. * 2012-2018 : Director of the Institut Parisien de Chimie Physique et Théorique ([IP2CT](, FR 2622, SU & CNRS * 2012-2018 : Team leader: research axis of LCT: «From quantum interpretative techniques to multiscale modeling». * 2011-2016 : Full Professor (second class, PR2), UPMC. * 2009-2011 : Associate Professor (Maître de Conférences - HDR), UPMC * 2006-2009 : Assistant Professor (Maître de Conférences), UPMC. * 2004-2006 : NIH Postdoctoral Visiting Fellow, [NIEHS](, Research Triangle Park, NC, USA (group of Thomas Darden). **Education** * 2009 : Research Habilitation (HDR) in Theoretical Chemistry, UPMC. * 2004 : Ph.D. Thesis in Theoretical Chemistry, Laboratoire de Chimie Théorique, UPMC. \[[Academic Genealogy](\] * 2001 : Diplôme d'Etude Approfondie (DEA) in Computational and Theoretical Chemistry (DEA National CIT), UPMC. * 2000 : Master degree (Maîtrise) in Chemistry (major: Physical Chemistry), UPEC. Affiliations: SU= Sorbonne Université; UPMC= Université Pierre et Marie Curie (Paris 6), now SU; NIEHS= National Institute of Environmental Health Sciences; UPEC = Université Paris-Est Créteil (Paris 12); CNRS= Centre National de la Recherche Scientifique **Teaching** Theoretical Chemistry (Quantum chemistry and Molecular Simulation), Physical Chemistry, Machine Learning, Computer Science and Programming. **Selected Honors & Awards** * 2022: [HPC Innovation Excellence]( Award. * 2022: H2020 Innovative Training Networks (ITN), Co-PI of the [PHYMOL]( project (Marie Skłodowska–Curie Actions Doctoral Network on Intermolecular Interactions). * 2022: Fellow of the [Royal Society of Chemistry]( (FSRC, UK) * 2022: Nominated as part of the [100 french innovators of the year]( by the french newspaper Le Point * 2022: [i-Nov]( innovation award (BPI France/MESRI) * 2021: [EIC-Accelerator]( innovation program (European Research Council) * 2020: [i-Lab]( innovation award (BPI France/MESRI) * 2018: [ERC Synergy](, Principal Investigator, project Extreme-scale Mathematically-based Computational Chemistry (EMC2 with E. Cancès, L. Grigori and Y. Maday) * 2018: [Atos Joseph Fourier Prize]( in Numerical Simulation (1st prize) * 2018: [France-Berkeley Fund]( Award * 2016: Nominated as a Junior Member of the [Institut Universitaire de France]( (junior chair 2016-2021) * 2012: Emergence-UPMC fund Award * 2011: [Wiley-International Journal of Quantum Chemistry Young Investigator Award]( * 2008: [France-Canada Research Fund]( Award * 2004: National Institute of Health (NIH) Postdoctoral Visiting Fellowship (2004-2006) * 2001: PhD scholarship from the Ministry of Higher Education, Research and Innovation (MESRI; 2001-2004) **Industry** * Co-founder (2020) and CSO of [Qubit Pharmaceuticals]( **Editorial Activites** * Editor: [Results in Chemistry]( (Elsevier). * Associate Editor: [Living Journal of Computational Molecular Science](, LIveCoMS (Univ. of Colorado). * Editorial Board member: [International Journal of Quantum Chemistry]( (Wiley); [Frontiers in Chemistry]( (Frontiers); [Interdisciplinary Sciences: Computational Life Sciences]( (Springer) **Scientific Societies Memberships** * Société Chimique de France (SFC) * Royal Society of Chemistry (RSC) * American Chemical Society (ACS) * Biophysical Society * Association for Computing Machinery (ACM) * Sigma Xi



ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations

Igor Chollet , Louis Lagardère , Jean-Philip Piquemal
Journal of Chemical Theory and Computation, 2023, ⟨10.1021/acs.jctc.3c00015⟩
Journal articles hal-03902427v1

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

Pier Paolo Poier , Olivier Adjoua , Louis Lagardère , Jean-Philip Piquemal
Journal of Physical Chemistry Letters, 2023, pp.1609-1617. ⟨10.1021/acs.jpclett.2c03722⟩
Journal articles hal-03819436v1

Improving Condensed Phase Water Dynamics with Explicit Nuclear Quantum Effects: the Polarizable Q-AMOEBA Force Field

Nastasia Mauger , Thomas Plé , Louis Lagardère , Simon Huppert , Jean-Philip Piquemal
Journal of Physical Chemistry B, 2022, ⟨10.1021/acs.jpcb.2c04454⟩
Journal articles hal-03706599v1
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High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling

Théo Jaffrelot Inizan , Frederic Célerse , Olivier Adjoua , Dina El Ahdab , Luc-Henri Jolly
Chemical Science, 2021, 12 (13), pp.4889-4907. ⟨10.1039/D1SC00145K⟩
Journal articles hal-02943694v1
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Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations

Léa El-Khoury , Frederic Célerse , Louis Lagardère , Luc-Henri Jolly , Etienne Derat
Journal of Chemical Theory and Computation, 2020, 16 (4), pp.2013 - 2020. ⟨10.1021/acs.jctc.9b01204⟩
Journal articles hal-03046841v1

Velocity jump processes : an alternative to multi-time-step methods for faster and accurate molecular dynamics simulations

Pierre Monmarché , Jeremy Weisman , Louis Lagardère , Jean-Philip Piquemal
Journal of Chemical Physics, 2020, 153, pp.024101. ⟨10.1063/5.0005060⟩
Journal articles hal-02314428v1

Molecular Dynamics using Non-variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model

Poier Pier Paolo , Louis Lagardère , Jean-Philip Piquemal , Frank Jensen
Journal of Chemical Theory and Computation, 2019, ⟨10.1021/acs.jctc.9b00721⟩
Journal articles hal-02299827v1
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Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0]

Luc-Henri Jolly , Alejandro Duran , Louis Lagardère , Jay W. Ponder , Pengyu Ren
Living Journal of Computational Molecular Science, 2019, 1 (2), ⟨10.33011/livecoms.1.2.10409⟩
Journal articles hal-02147771v2
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Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields

Louis Lagardère , Luc-Henri Jolly , Filippo Lipparini , Félix Aviat , Benjamin Stamm
Chemical Science, 2018, 9, pp.956-972 ⟨10.1039/C7SC04531J⟩
Journal articles hal-01648245v3
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The Truncated Conjugate Gradient (TCG), a Non-iterative/Fixed-cost Strategy for Computing Polarization in Molecular Dynamics: Fast Evaluation of Analytical Forces

Félix Aviat , Louis Lagardère , Jean-Philip Piquemal
Journal of Chemical Physics, 2017, 147 (16), pp.161724. ⟨10.1063/1.4985911⟩
Journal articles hal-01571663v2