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Jean-Philip Piquemal

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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, PREX1) 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** * 2020-present : Member of the [PRACE]( Steering Commitee (Partnership for Advanced Computing in Europe). * 2019-present : 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 (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), UPMC. - 2009-2011 : Maître de Conférences - HDR (Associate Professor), UPMC (Research Habilitation (HDR), september 2009). * 2006-2009 : Maître de Conférences (Assistant Professor), 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. * 2001-2004 : Ph.D. Thesis (allocataire-moniteur) in Theoretical Chemistry, UPMC. \[[Academic Genealogy](\] * 2000-2001 : Diplôme d'Etude Approfondie (DEA) in Computational and Theoretical Chemistry (DEA National CIT), UPMC. * 1999-2000 : 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


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Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems

Olivier Adjoua , Louis Lagardère , Luc-Henri Jolly , Arnaud Durocher , Thibaut Véry et al.
Journal of Chemical Theory and Computation, 2021, 17 (4), pp.2034-2053. ⟨10.1021/acs.jctc.0c01164⟩
Journal articles hal-03179730v1
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How to make continuum solvation incredibly fast in a few simple steps: a practical guide to the domain decomposition paradigm for the Conductor-like Screening Model Continuum Solvation, Linear Scaling, Domain Decomposition

Benjamin Stamm , Louis Lagardère , Giovanni Scalmani , Paolo Gatto , Eric Cancès et al.
International Journal of Quantum Chemistry, 2019, 119, pp.e25669. ⟨10.1002/qua.25669⟩
Journal articles hal-01793770v1

Massively parallel implementation of Steered Molecular Dynamics in Tinker-HP: comparisons of polarizable and non-polarizable simulations of realistic systems

Frederic Célerse , Louis Lagardère , Etienne Derat , Jean-Philip Piquemal
Journal of Chemical Theory and Computation, 2019, 15 (6), pp.3694-3709. ⟨10.1021/acs.jctc.9b00199⟩
Journal articles hal-02122209v1
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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 et al.
Living Journal of Computational Molecular Science, 2019, 1 (2), ⟨10.33011/livecoms.1.2.10409⟩
Journal articles hal-02147771v2

Towards Large Scale Hybrid QM/MM Dynamics of Complex Systems with Advanced Point Dipole Polarizable Embeddings

Daniele Loco , Louis Lagardère , G. Andrés Cisneros , Giovanni Scalmani , Michael Frisch et al.
Chemical Science, 2019, ⟨10.1039/C9SC01745C⟩
Journal articles hal-02152908v1
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Pushing the limits of Multiple-Timestep Strategies for Polarizable Point Dipole Molecular Dynamics

Louis Lagardère , Félix Aviat , Jean-Philip Piquemal
Journal of Physical Chemistry Letters, 2019, 10 (10), pp.2593−2599. ⟨10.1021/acs.jpclett.9b00901⟩
Journal articles hal-02119888v1
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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 et al.
Chemical Science, 2018, 9, pp.956-972 ⟨10.1039/C7SC04531J⟩
Journal articles hal-01648245v3
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Tinker 8: Software Tools for Molecular Design

Joshua A Rackers , Zhi Wang , Chao Lu , Marie L Laury , Louis Lagardere et al.
Journal of Chemical Theory and Computation, 2018, 14 (10), pp.5273-5289. ⟨10.1021/acs.jctc.8b00529⟩
Journal articles hal-01820747v1
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A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms

Benjamin Stamm , Louis Lagardere , Etienne Polack , Yvon Maday , Jean-Philip Piquemal et al.
Journal of Chemical Physics, 2018, 149 (12), pp.124103. ⟨10.1063/1.5044541⟩
Journal articles hal-01897263v1
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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
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Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding

Daniele Loco , Louis Lagardère , Stefano Caprasecca , Filippo Lipparini , Benedetta Mennucci et al.
Journal of Chemical Theory and Computation, 2017, ⟨10.1021/acs.jctc.7b00572⟩
Journal articles hal-01571619v2
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Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds

Roberto A Boto , Jean-Philip Piquemal , Julia Contreras-García
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136, pp.139
Journal articles hal-01636270v1
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Truncated Conjugate Gradient (TCG): an optimal strategy for the analytical evaluation of the many-body polarization energy and forces in molecular simulations

Félix Aviat , Antoine Levitt , Benjamin Stamm , Yvon Maday , Pengyu Ren et al.
Journal of Chemical Theory and Computation, 2017, 13 (1), pp.180-190. ⟨10.1021/acs.jctc.6b00981⟩
Journal articles hal-01395833v4
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Tinker-OpenMM : Absolute and Relative Alchemical Free Energies using AMOEBA on GPUs

Matthew Harger , Daniel Li , Zhi Wang , Kevin Dalby , Louis Lagardère et al.
Journal of Computational Chemistry, 2017, 38 (23), pp.2047-2055. ⟨10.1002/jcc.24853⟩
Journal articles hal-01571313v1
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Towards scalable and accurate molecular dynamics using the SIBFA polarizable force field

Louis Lagardère , Léa El-Khoury , Sehr Naseem-Khan , Félix Aviat , Nohad Gresh et al.
AIP Conference Proceedings, 2017
Journal articles hal-01521838v1

An Optimized Charge Penetration Model for Use with the AMOEBA Force Field

Joshua A. Rackers , Qiantao Wang , Chengwen Liu , Jean-Philip Piquemal , Pengyu Ren et al.
Physical Chemistry Chemical Physics, 2016, ⟨10.1039/C6CP06017J⟩
Journal articles hal-01405847v1

LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields

E. G. Kratz , L. Lagardere , F. Lipparini , J.-P. Piquemal , G. A. Cisneros et al.
Journal of Computational Chemistry, 2016, ⟨10.1002/jcc.24295⟩
Journal articles hal-01287204v1
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Interpretation of the reduced density gradient

Roberto A. Boto , Julia Contreras-García , Julien Tierny , Jean-Philip Piquemal
Molecular Physics, 2015, pp.1-9. ⟨10.1080/00268976.2015.1123777⟩
Journal articles hal-01253888v1
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A General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

Qiantao Wang , Joshua A. Rackers , Chenfeng He , Rui Qi , Christophe Narth et al.
Journal of Chemical Theory and Computation, 2015, 11 (6), pp.2609-2618. ⟨10.1021/acs.jctc.5b00267⟩
Journal articles hal-01287207v1

GEM*: A Molecular Electronic Density--Based Force Field for Classical Molecular Dynamics Simulations

R. Duke , O. Starovoytov , J.-P. Piquemal , G. A. Cisneros
Journal of Chemical Theory and Computation, 2014, 10, pp.1361-1365. ⟨10.1021/ct500050p⟩
Journal articles hal-01287209v1

S/G-1: An Ab Initio Force-field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations

R. Chaudret , N. Gresh , C. Narth , L. Lagardere , T. A. Darden et al.
Journal of Physical Chemistry A, 2014, 118 (35), pp.7598-7612. ⟨10.1021/jp5051657⟩
Journal articles hal-01287208v1