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CV of Jean-Philip Piquemal

Jean-Philip Piquemal

Sorbonne Université (SU), Laboratoire de Chimie Théorique, UMR 7616 CNRS, 

Tour 12-13, 4ème étage, 4 place Jussieu, 75252 Paris Cedex, France.

Tel:(+33) 144272504 ; FAX: (+33)144274117 ; 

 E-mail : jean-philip.piquemal (at) ;  Homepage: 

Twitter: @jppiquem (personal); @jppiqresearch (research team)


(last update: 07/2022)

Research Interests: 

  • Theoretical and Quantum Chemistry
  • Computational Biophysics and Drug Discovery
  • High Performance Computing and Quantum Computing


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).


See Updated List/Full Publication Metrics on Google Scholar:

or Researcher ID: or visit my webpage :

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).


  • 2011                : 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); NIEHS= National Institute of Environmental Health Sciences; UPEC = Université Paris-Est Créteil (Paris 12); CNRS= Centre National de la Recherche Scientifique


Theoretical Chemistry (Quantum chemistry and Molecular Simulation), Physical Chemistry, Machine Learning, Computer Science and Programming.

Selected Honors & Awards 


     Industry & Innovation (as Qubit Pharmaceuticals' CSO)

Editorial Activites 


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



Preprints, Working Papers, ...3 documents

  • Théo Jaffrelot-Inizan, Thomas Plé, Olivier Adjoua, Pengyu Ren, Hatice Gökcan, et al.. Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including Long-range Effects. 2022. ⟨hal-03738403⟩
  • Mohammad Haidar, Marko J. Rančić, Thomas Ayral, Yvon Maday, Jean-Philip Piquemal. Open Source Variational Quantum Eigensolver Extension of the Quantum Learning Machine (QLM) for Quantum Chemistry. 2022. ⟨hal-03698549⟩
  • Nastasia Mauger, Thomas Plé, Louis Lagardère, Simon Huppert, Jean-Philip Piquemal. Improving Condensed Phase Water Dynamics with Explicit Nuclear Quantum Effects: the Polarizable Q-AMOEBA Force Field. 2022. ⟨hal-03706599⟩

Journal articles25 documents

  • S. Naseem Kahn, L. Lagardère, C. Narth, G. A. Cisneros, P. Ren, et al.. Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed Phase Molecular Dynamics Simulations.. Journal of Chemical Theory and Computation, American Chemical Society, 2022, ⟨10.1021/acs.jctc.2c00029⟩. ⟨hal-03508892⟩
  • Léa El Khoury, Zhifeng Jing, Daniele Loco, Alberto Cuzzolin, Alessandro Deplano, et al.. Computationally driven discovery of targeting SARS-CoV-2 Mpro inhibitors: from design to experimental validation. Chemical Science , The Royal Society of Chemistry, 2022, ⟨10.1039/D1SC05892D⟩. ⟨hal-03361062⟩
  • Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal. O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems. Journal of Chemical Theory and Computation, American Chemical Society, 2022, 8 (3), pp.1633-1645. ⟨10.1021/acs.jctc.1c01291⟩. ⟨hal-03501135⟩
  • Daniele Loco, Isabelle Chataigner, Jean-Philip Piquemal, Riccardo Spezia. Efficient and accurate description of Diels-Alder reactions using density functional theory. ChemPhysChem, Wiley-VCH Verlag, 2022, ⟨10.1002/cphc.202200349⟩. ⟨hal-03613653⟩
  • Krystel El Hage, Giovanni Ribaudo, Louis Lagardère, Alberto Ongaro, Philippe H. Kahn, et al.. Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators. Journal of Chemical Information and Modeling, American Chemical Society, 2022, ⟨10.1021/acs.jcim.2c00337⟩. ⟨hal-03624169⟩
  • F. Célerse, T. Jaffrelot Inizan, L. Lagardère, O. Adjoua, P. Monmarché, et al.. An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems.. Journal of Chemical Theory and Computation, American Chemical Society, 2022, 18 (2), pp.968-977. ⟨10.1021/acs.jctc.1c01024⟩. ⟨hal-03360596⟩
  • Pier Paolo Poier, Théo Jaffrelot Inizan, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal. Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory. Journal of Physical Chemistry Letters, American Chemical Society, 2022, 13 (19), pp.4381-4388. ⟨10.1021/acs.jpclett.2c00936⟩. ⟨hal-03624156⟩
  • Rae Corrigan, Guowei Qi, Andrew Thiel, Jack Lynn, Brandon D Walker, et al.. Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field. Journal of Chemical Theory and Computation, American Chemical Society, 2021, ⟨10.1021/acs.jctc.0c01286⟩. ⟨hal-03183306⟩
  • Sehr Naseem-Khan, Nohad Gresh, Alston J. Misquitta, Jean-Philip Piquemal. Assessment of SAPT and Supermolecular EDAs Approaches for the Development of Separable and Polarizable force fields. Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (5), pp.2759-2774. ⟨10.1021/acs.jctc.0c01337⟩. ⟨hal-02912013⟩
  • Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly, Arnaud Durocher, Thibaut Véry, et al.. Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems. Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (4), pp.2034-2053. ⟨10.1021/acs.jctc.0c01164⟩. ⟨hal-03179730⟩
  • Théo Jaffrelot Inizan, Frederic Célerse, Olivier Adjoua, Dina El Ahdab, Luc-Henri Jolly, et al.. High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling. Chemical Science , The Royal Society of Chemistry, 2021, 12 (13), pp.4889-4907. ⟨10.1039/D1SC00145K⟩. ⟨hal-02943694⟩
  • Daniele Loco, Louis Lagardère, Olivier Adjoua, Jean-Philip Piquemal. Atomistic Polarizable embeddings: energy, dynamics, spectroscopy and reactivity.. Accounts of Chemical Research, American Chemical Society, 2021, ⟨10.1021/acs.accounts.0c00662⟩. ⟨hal-03210111⟩
  • Rubén Laplaza, Francesca Peccati, Roberto A. Boto, Chaoyu Quan, Alessandra Carbone, et al.. NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient. WIREs Computational Molecular Science, 2021, 11 (2), pp.e1497. ⟨10.1002/wcms.1497⟩. ⟨hal-02921299⟩
  • Nastasia Mauger, Thomas Plé, Louis Lagardère, Sara Bonella, Etienne Mangaud, et al.. Nuclear Quantum Effects in liquid water at near classical computational cost using the adaptive Quantum Thermal Bath. Journal of Physical Chemistry Letters, American Chemical Society, 2021, ⟨10.1021/acs.jpclett.1c01722⟩. ⟨hal-03132347⟩
  • Dina El Ahdab, Louis Lagardère, Theo Jaffrelot Inizan, Frédéric Célerse, Chengwen Liu, et al.. Interfacial Water Many-body Effects Drive Structural Dynamics and Allosteric interactions in SARS-CoV-2 Main Protease Dimerization Interface. Journal of Physical Chemistry Letters, American Chemical Society, 2021, 12, pp.6218-6226. ⟨10.1021/acs.jpclett.1c01460⟩. ⟨hal-03220156⟩
  • J. Klein, H. Khartabil, J.C. Boisson, J. Contreras-Garcia, Jean-Philip Piquemal, et al.. A New Way for Probing Bond Strength. Journal of Physical Chemistry A, American Chemical Society, 2020, 124 (9), pp.1850-1860. ⟨10.1021/acs.jpca.9b09845⟩. ⟨hal-02377737⟩
  • Roberto A Boto, Francesca Peccati, Rubén Laplaza, Chaoyu Quan, Alessandra Carbone, et al.. NCIPLOT4: fast, robust and quantitative analysis of noncovalent interactions. Journal of Chemical Theory and Computation, American Chemical Society, 2020, ⟨10.1021/acs.jctc.0c00063⟩. ⟨hal-02377999⟩
  • Daniele Loco, Riccardo Spezia, François Cartier, Isabelle Chataignier, Jean-Philip Piquemal. Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions. Chemical Communications, Royal Society of Chemistry, 2020, 56, pp.6632-6635. ⟨10.1039/D0CC01938K⟩. ⟨hal-02504716⟩
  • Pierre Monmarché, Jeremy Weisman, Louis Lagardère, Jean-Philip Piquemal. Velocity jump processes : an alternative to multi-time-step methods for faster and accurate molecular dynamics simulations. Journal of Chemical Physics, American Institute of Physics, 2020, 153, pp.024101. ⟨10.1063/5.0005060⟩. ⟨hal-02314428⟩
  • Perla El Darazi, Léa El Khoury, Krystel El Hage, Richard G. Maroun, Zeina Hobaika, et al.. Quantum-Chemistry based design of halobenzene derivatives with augmented affinities for the HIV-1 viral G4/C16 base-pair.. Frontiers in Chemistry, Frontiers Media, 2020, 8, pp.440. ⟨10.3389/fchem.2020.00440⟩. ⟨hal-02377718⟩
  • Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren. Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential. Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11 (2), pp.419-426. ⟨10.1021/acs.jpclett.9b03489⟩. ⟨hal-02410854⟩
  • Poier Pier Paolo, Louis Lagardère, Jean-Philip Piquemal, Frank Jensen. Molecular Dynamics using Non-variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model. Journal of Chemical Theory and Computation, American Chemical Society, 2019, ⟨10.1021/acs.jctc.9b00721⟩. ⟨hal-02299827⟩
  • Josef Melcr, Jean-Philip Piquemal. Accurate biomolecular simulations account for electronic polarization. Frontiers in Molecular Biosciences, Frontiers Media, 2019, 6, pp.143. ⟨10.3389/fmolb.2019.00143⟩. ⟨hal-02283625⟩
  • Luc-Henri Jolly, Alejandro Duran, Louis Lagardère, Jay W. Ponder, Pengyu Ren, et al.. Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0]. Living Journal of Computational Molecular Science, University of Colorado Boulder, 2019, 1 (2), ⟨10.33011/livecoms.1.2.10409⟩. ⟨hal-02147771v2⟩
  • Léa El-Khoury, Krystel El Hage, Jean-Philip Piquemal, Serge Fermandjian, Richard G. Maroun, et al.. Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities. PeerJ Physical Chemistry, PeerJ, 2019, 1, pp.e6. ⟨10.7717/peerj-pchem.6⟩. ⟨hal-02372493⟩

Book sections1 document

  • Daniele Loco, Jean-Philip Piquemal. Polarizable Multiscale Dynamics for probing solvent and complex environments. Angelo Albini,; Elisa Fasani; Stefano Protti. Photochemistry, 45, 2022. ⟨hal-03698342⟩