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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) sorbonne-universite.fr ;  Homepage: http://piquemalresearch.com 

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

LinkedIn: https://www.linkedin.com/in/jppiquem/

(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: https://scholar.google.fr/citations?user=z0cOrb0AAAAJ&hl=fr

or Researcher ID: http://www.researcherid.com/rid/B-9901-2009 or visit my webpage : http://piquemalresearch.com/publications/

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

  • 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

Teaching

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

Selected Honors & Awards 

     Academia

     Industry & Innovation (as Qubit Pharmaceuticals' CSO)

Editorial Activites 

 Industry

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 articles30 documents

  • 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⟩
  • Léa El-Khoury, Frederic Célerse, Louis Lagardère, Luc-Henri Jolly, Etienne Derat, et al.. Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations. Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (4), pp.2013 - 2020. ⟨10.1021/acs.jctc.9b01204⟩. ⟨hal-03046841⟩
  • Louis Lagardère, Luc-Henri Jolly, Filippo Lipparini, Félix Aviat, Benjamin Stamm, et al.. Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields. Chemical Science , The Royal Society of Chemistry, 2018, 9, pp.956-972 ⟨10.1039/C7SC04531J⟩. ⟨hal-01648245v3⟩
  • Krystel El Hage, Jean-Philip Piquemal, Nassima Oumata, Laurent Meijer, Hervé Galons, et al.. A Simple Isomerization of the Purine Scaffold of a Kinase Inhibitor, Roscovitine, Affords a Four- to Seven-Fold Enhancement of Its Affinity for Four CDKs. Could This Be Traced Back to Conjugation-Induced Stiffenings/Loosenings of Rotational Barriers?. ACS Omega, ACS Publications, 2017, 2 (7), pp.3467-3474. ⟨10.1021/acsomega.7b00471⟩. ⟨hal-02126840⟩
  • Karolina Kwapien, Mirna Damergi, Serge Nader, Léa El Khoury, Zeina Hobaika, et al.. Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-β-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry. Journal of Physical Chemistry B, American Chemical Society, 2017, 121 (26), pp.6295-6312. ⟨10.1021/acs.jpcb.7b01053⟩. ⟨hal-02126854⟩
  • Nohad Gresh, David Perahia, Benoit de Courcy, Johanna Foret, Céline Roux, et al.. 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. Journal of Computational Chemistry, Wiley, 2016, 37 (32), pp.2770-2782. ⟨10.1002/jcc.24503⟩. ⟨hal-02126855⟩
  • Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun, Nohad Gresh. Approaching the double-faceted nature of the CX bond in halobenzenes with a bifunctional probe. Chemical Physics Letters, Elsevier, 2015, 637, pp.51-57. ⟨10.1016/j.cplett.2015.07.047⟩. ⟨hal-02126856⟩
  • Todor Dudev, Mike Devereux, Markus Meuwly, Carmay Lim, Jean-Philip Piquemal, et al.. Quantum-chemistry based calibration of the alkali metal cation series (Li + Cs + ) for large-scale polarizable molecular mechanics/dynamics simulations. Journal of Computational Chemistry, Wiley, 2015, 36 (5), pp.285-302. ⟨10.1002/jcc.23801⟩. ⟨hal-02126857⟩
  • Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun, Nohad Gresh. Could the “Janus-like” properties of the halobenzene CX bond (XCl, Br) be leveraged to enhance molecular recognition?. Journal of Computational Chemistry, Wiley, 2015, 36 (4), pp.210-221. ⟨10.1002/jcc.23786⟩. ⟨hal-02126858⟩
  • Mike Devereux, Nohad Gresh, Jean-Philip Piquemal, Markus Meuwly. A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field. Journal of Computational Chemistry, Wiley, 2014, 35 (21), pp.1577-1591. ⟨10.1002/jcc.23661⟩. ⟨hal-02126862⟩
  • Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun, Nohad Gresh. Substituent-Modulated Affinities of Halobenzene Derivatives to the HIV-1 Integrase Recognition Site. Analyses of the Interaction Energies by Parallel Quantum Chemical and Polarizable Molecular Mechanics. Journal of Physical Chemistry A, American Chemical Society, 2014, 118 (41), pp.9772-9782. ⟨10.1021/jp5079899⟩. ⟨hal-02126859⟩
  • Wang-Qing Liu, Valentino Megale, Lucia Borriello, Bertrand Leforban, Matthieu Montes, et al.. Synthesis and structure–activity relationship of non-peptidic antagonists of neuropilin-1 receptor. Bioorganic and Medicinal Chemistry Letters, Elsevier, 2014, 24 (17), pp.4254-4259. ⟨10.1016/j.bmcl.2014.07.028⟩. ⟨hal-02126861⟩
  • Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun, Nohad Gresh. Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?. Journal of Computational Chemistry, Wiley, 2013, 34 (13), pp.1125-1135. ⟨10.1002/jcc.23242⟩. ⟨hal-02126864⟩
  • Robin Chaudret, Nohad Gresh, Olivier Parisel, Jean-Philip Piquemal. Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes. Journal of Computational Chemistry, Wiley, 2011, 32 (14), pp.2949-2957. ⟨10.1002/jcc.21865⟩. ⟨hal-02126872⟩
  • Céline Roux, Forum Bhatt, Johanna Foret, Benoit de Courcy, Nohad Gresh, et al.. The reaction mechanism of type I phosphomannose isomerases: New information from inhibition and polarizable molecular mechanics studies. Proteins - Structure, Function and Bioinformatics, Wiley, 2011, 79 (1), pp.203-220. ⟨10.1002/prot.22873⟩. ⟨hal-02126875⟩
  • Nohad Gresh, Benoit de Courcy, Jean-Philip Piquemal, Johanna Foret, Stéphanie Courtiol-Legourd, et al.. Polarizable Water Networks in Ligand–Metalloprotein Recognition. Impact on the Relative Complexation Energies of Zn-Dependent Phosphomannose Isomerase with d -Mannose 6-Phosphate Surrogates. Journal of Physical Chemistry B, American Chemical Society, 2011, 115 (25), pp.8304-8316. ⟨10.1021/jp2024654⟩. ⟨hal-02126871⟩
  • Mike Devereux, Marie-Céline van Severen, Olivier Parisel, Jean-Philip Piquemal, Nohad Gresh. Role of Cation Polarization in holo- and hemi- Directed [Pb(H 2 O) n ] 2+ Complexes and Development of a Pb 2+ Polarizable Force Field. Journal of Chemical Theory and Computation, American Chemical Society, 2010, 7 (1), pp.138-147. ⟨10.1021/ct1004005⟩. ⟨hal-02126874⟩
  • Nohad Gresh, N. Audiffren, J.-P. Piquemal, J. de Ruyck, M. Ledecq, et al.. Analysis of the interactions taking place in the recognition site of a bimetallic Mg(II)-Zn(II) enzyme, isopentenyl diphosphate isomerase. A parallel quantum-chemical and polarizable molecular mechanics study.. Journal of Physical Chemistry B, American Chemical Society, 2010, 114 (14), pp.4884-4895. ⟨10.1021/jp907629k⟩. ⟨hal-00494595⟩
  • Johanna Foret, Benoit de Courcy, Nohad Gresh, Jean-Philip Piquemal, Laurent Salmon. Synthesis and evaluation of non-hydrolyzable d-mannose 6-phosphate surrogates reveal 6-deoxy-6-dicarboxymethyl-d-mannose as a new strong inhibitor of phosphomannose isomerases. Bioorganic and Medicinal Chemistry, Elsevier, 2009, 17 (20), pp.7100-7107. ⟨10.1016/j.bmc.2009.09.005⟩. ⟨hal-02126828⟩
  • Benoit de Courcy, Jean-Philip Piquemal, Nohad Gresh. Energy Analysis of Zn Polycoordination in a Metalloprotein Environment and of the Role of a Neighboring Aromatic Residue. What Is the Impact of Polarization?. Journal of Chemical Theory and Computation, American Chemical Society, 2008, 4 (10), pp.1659-1668. ⟨10.1021/ct800200j⟩. ⟨hal-02126819⟩
  • Céline Roux, Nohad Gresh, Lalith Perera, Jean-Philip Piquemal, Laurent Salmon. Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase fromCandida albicans studied by polarizable molecular mechanics and quantum mechanics. Journal of Computational Chemistry, Wiley, 2007, 28 (5), pp.938-957. ⟨10.1002/jcc.20586⟩. ⟨hal-02126881⟩
  • Nohad Gresh, G. Andres Cisneros, T.A. Darden, J.-P. Piquemal. Anisotropic, polarizable molecular mechanics studies of inter-, intramolecular interactions, and ligand-macromolecule complexes.A bottom-up strategy. Journal of Chemical Theory and Computation, American Chemical Society, 2007, pp.1960. ⟨hal-00494588⟩
  • Nohad Gresh, Clément Roux, N. Gresh, L. E. Perera, J.-P. Piquemal, et al.. Binding of 5-Phospho-D-Arabinonohydoxamate and 5-Phospho-D-Arabinonate Inhibitors to Zinc Phosphomannoisomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanics.. Journal of Computational Chemistry, Wiley, 2007, 28, pp.938. ⟨hal-00494629⟩
  • Jean-Philip Piquemal, Riccardo Chelli, Piero Procacci, Nohad Gresh. Key Role of the Polarization Anisotropy of Water in Modeling Classical Polarizable Force Fields. Journal of Physical Chemistry A, American Chemical Society, 2007, 111 (33), pp.8170-8176. ⟨10.1021/jp072687g⟩. ⟨hal-02126880⟩
  • Jean-Philip Piquemal, Hilaire Chevreau, Nohad Gresh. Toward a Separate Reproduction of the Contributions to the Hartree−Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential. Journal of Chemical Theory and Computation, American Chemical Society, 2007, 3 (3), pp.824-837. ⟨10.1021/ct7000182⟩. ⟨hal-02126810⟩
  • Nohad Gresh, J.-P. Piquemal, G. Andres Cisneros, P. Reinhardt, T.A. Darden. Towards a force field based on density fitting. Journal of Chemical Physics, American Institute of Physics, 2006, 124, pp.104101. ⟨hal-00494627⟩
  • Nohad Gresh, Jean-Philip Piquemal, Morris Krauss. Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations. Journal of Computational Chemistry, Wiley, 2005, 26 (11), pp.1113-1130. ⟨10.1002/jcc.20244⟩. ⟨hal-02127150⟩
  • Jens Antony, Jean-Philip Piquemal, Nohad Gresh. Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-β-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry. Journal of Computational Chemistry, Wiley, 2005, 26 (11), pp.1131-1147. ⟨10.1002/jcc.20245⟩. ⟨hal-02127145⟩
  • Jean-Philip Piquemal, Nohad Gresh, Claude Giessner-Prettre. Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution. Journal of Physical Chemistry A, American Chemical Society, 2003, 107 (48), pp.10353-10359. ⟨10.1021/jp035748t⟩. ⟨hal-02126882⟩
  • Jean-Philip Piquemal, Ben Williams-Hubbard, Natalie Fey, Robert Deeth, Nohad Gresh, et al.. Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. Journal of Computational Chemistry, Wiley, 2003, 24 (16), pp.1963-1970. ⟨10.1002/jcc.10354⟩. ⟨hal-02127138⟩