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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


Nohad Gresh   

Journal articles12 documents

  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • Léa El Khoury, Jean-Philip Piquemal, Serge Fermandjian, Richard G. Maroun, Nohad Gresh, et al.. The inhibition process of HIV-1 integrase by diketoacids molecules: Understanding the factors governing the better efficiency of dolutegravir. Biochemical and Biophysical Research Communications, Elsevier, 2017, ⟨10.1016/j.bbrc.2017.05.001⟩. ⟨hal-01520237⟩
  • Léa El Khoury, Sehr Naseem-Khan, Karolina Kwapien, Zeina El Hobaika, Richard El Maroun, et al.. Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions. Journal of Computational Chemistry, Wiley, 2017, 121, pp.3997 - 1920. ⟨10.1021/acs.jpcb.7b01836⟩. ⟨hal-01571959⟩
  • Louis Lagardère, Léa El-Khoury, Sehr Naseem-Khan, Félix Aviat, Nohad Gresh, et al.. Towards scalable and accurate molecular dynamics using the SIBFA polarizable force field. AIP Conference Proceedings, American Institute of Physics, 2017. ⟨hal-01521838⟩
  • Christophe Narth, Louis Lagardère, Etienne Polack, Nohad Gresh, Qiantao Wang, et al.. Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. Journal of Computational Chemistry, Wiley, 2016, 37 (5), pp.494-506. ⟨10.1002/jcc.24257⟩. ⟨hal-01223008⟩
  • Qiantao Wang, Joshua A. Rackers, Chenfeng He, Rui Qi, Christophe Narth, et al.. A General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field. Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (6), pp.2609-2618. ⟨10.1021/acs.jctc.5b00267⟩. ⟨hal-01287207⟩
  • Nohad Gresh, Krystel El Hage, David Perahia, Jean-Philip Piquemal, C. Berthomieu, et al.. Polarizable Molecular Mechanics Studies of Cu(I)/Zn(II) Superoxide Dismutase: Bimetallic Binding Site and Structured Waters. Journal of Computational Chemistry, Wiley, 2014, 35 (29), pp.2096-2106. ⟨10.1002/jcc.23724⟩. ⟨hal-01081843⟩
  • Robin Chaudret, Nohad Gresh, Andrés Cisneros, Anthony Scemama, Jean-Philip Piquemal. Further refinements of next-generation force fields -- Nonempirical localization of off-centered points in molecules. Canadian Journal of Chemistry, NRC Research Press, 2013, 91 (9), pp.804-810. ⟨10.1139/cjc-2012-0547⟩. ⟨hal-00875425⟩
  • Benoit de Courcy, Jean-Pierre Dognon, Carine Clavaguéra, Nohad Gresh, Jean-Philip Piquemal. Interactions within the alcohol dehydrogenase Zn(II)-metalloenzyme active site: Interplay between subvalence, electron correlation/dispersion, and charge transfer/induction effects. International Journal of Quantum Chemistry, Wiley, 2011, 111 (6), pp.1213-1221. ⟨10.1002/qua.22760⟩. ⟨hal-00926669⟩

Book sections1 document

  • Nohad Gresh, Krystel El Hage, Elodie Goldwaser, Benoit De Courcy, Robin Chaudret, et al.. Addressing the issues of non-isotropy and non-additivity in the development of quantum chemistry-grounded polarizable molecular mechanics.. J. L. Rivail, M. Ruiz-Lopez, X. Assfeld. Quantum Modeling of Complex Molecular Systems, 21, Springer, pp.1-49, 2015, ⟨10.1007/978-3-319-21626-3_1⟩. ⟨hal-01104542⟩