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Jean-Philip Piquemal

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  • IdHAL jean-philip-piquemal
  • ResearcherId : B-9901-2009
  • ORCID 0000-0001-6615-9426
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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



Assessment of SAPT and Supermolecular EDAs Approaches for the Development of Separable and Polarizable force fields

Sehr Naseem-Khan , Nohad Gresh , Alston J. Misquitta , Jean-Philip Piquemal
Journal of Chemical Theory and Computation, 2021, 17 (5), pp.2759-2774. ⟨10.1021/acs.jctc.0c01337⟩
Journal articles hal-02912013v1
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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
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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

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

Karolina Kwapien , Mirna Damergi , Serge Nader , Léa El Khoury , Zeina Hobaika
Journal of Physical Chemistry B, 2017, 121 (26), pp.6295-6312. ⟨10.1021/acs.jpcb.7b01053⟩
Journal articles hal-02126854v1
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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?

Krystel El Hage , Jean-Philip Piquemal , Nassima Oumata , Laurent Meijer , Hervé Galons
ACS Omega, 2017, 2 (7), pp.3467-3474. ⟨10.1021/acsomega.7b00471⟩
Journal articles hal-02126840v1

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

Nohad Gresh , David Perahia , Benoit de Courcy , Johanna Foret , Céline Roux
Journal of Computational Chemistry, 2016, 37 (32), pp.2770-2782. ⟨10.1002/jcc.24503⟩
Journal articles hal-02126855v1

Quantum-chemistry based calibration of the alkali metal cation series (Li + Cs + ) for large-scale polarizable molecular mechanics/dynamics simulations

Todor Dudev , Mike Devereux , Markus Meuwly , Carmay Lim , Jean-Philip Piquemal
Journal of Computational Chemistry, 2015, 36 (5), pp.285-302. ⟨10.1002/jcc.23801⟩
Journal articles hal-02126857v1

Could the “Janus-like” properties of the halobenzene CX bond (XCl, Br) be leveraged to enhance molecular recognition?

Krystel El Hage , Jean-Philip Piquemal , Zeina Hobaika , Richard G. Maroun , Nohad Gresh
Journal of Computational Chemistry, 2015, 36 (4), pp.210-221. ⟨10.1002/jcc.23786⟩
Journal articles hal-02126858v1

Approaching the double-faceted nature of the CX bond in halobenzenes with a bifunctional probe

Krystel El Hage , Jean-Philip Piquemal , Zeina Hobaika , Richard G. Maroun , Nohad Gresh
Chemical Physics Letters, 2015, 637, pp.51-57. ⟨10.1016/j.cplett.2015.07.047⟩
Journal articles hal-02126856v1

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

Krystel El Hage , Jean-Philip Piquemal , Zeina Hobaika , Richard G. Maroun , Nohad Gresh
Journal of Physical Chemistry A, 2014, 118 (41), pp.9772-9782. ⟨10.1021/jp5079899⟩
Journal articles hal-02126859v1

Synthesis and structure–activity relationship of non-peptidic antagonists of neuropilin-1 receptor

Wang-Qing Liu , Valentino Megale , Lucia Borriello , Bertrand Leforban , Matthieu Montes
Bioorganic and Medicinal Chemistry Letters, 2014, 24 (17), pp.4254-4259. ⟨10.1016/j.bmcl.2014.07.028⟩
Journal articles hal-02126861v1

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field

Mike Devereux , Nohad Gresh , Jean-Philip Piquemal , Markus Meuwly
Journal of Computational Chemistry, 2014, 35 (21), pp.1577-1591. ⟨10.1002/jcc.23661⟩
Journal articles hal-02126862v1

Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?

Krystel El Hage , Jean-Philip Piquemal , Zeina Hobaika , Richard G. Maroun , Nohad Gresh
Journal of Computational Chemistry, 2013, 34 (13), pp.1125-1135. ⟨10.1002/jcc.23242⟩
Journal articles hal-02126864v1

The reaction mechanism of type I phosphomannose isomerases: New information from inhibition and polarizable molecular mechanics studies

Céline Roux , Forum Bhatt , Johanna Foret , Benoit de Courcy , Nohad Gresh
Proteins - Structure, Function and Bioinformatics, 2011, 79 (1), pp.203-220. ⟨10.1002/prot.22873⟩
Journal articles hal-02126875v1

Polarizable Water Networks in Ligand–Metalloprotein Recognition. Impact on the Relative Complexation Energies of Zn-Dependent Phosphomannose Isomerase with d -Mannose 6-Phosphate Surrogates

Nohad Gresh , Benoit de Courcy , Jean-Philip Piquemal , Johanna Foret , Stéphanie Courtiol-Legourd
Journal of Physical Chemistry B, 2011, 115 (25), pp.8304-8316. ⟨10.1021/jp2024654⟩
Journal articles hal-02126871v1

Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes

Robin Chaudret , Nohad Gresh , Olivier Parisel , Jean-Philip Piquemal
Journal of Computational Chemistry, 2011, 32 (14), pp.2949-2957. ⟨10.1002/jcc.21865⟩
Journal articles hal-02126872v1

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.

Nohad Gresh , N. Audiffren , J.-P. Piquemal , J. de Ruyck , M. Ledecq
Journal of Physical Chemistry B, 2010, 114 (14), pp.4884-4895. ⟨10.1021/jp907629k⟩
Journal articles hal-00494595v1

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

Mike Devereux , Marie-Céline van Severen , Olivier Parisel , Jean-Philip Piquemal , Nohad Gresh
Journal of Chemical Theory and Computation, 2010, 7 (1), pp.138-147. ⟨10.1021/ct1004005⟩
Journal articles hal-02126874v1

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

Johanna Foret , Benoit de Courcy , Nohad Gresh , Jean-Philip Piquemal , Laurent Salmon
Bioorganic and Medicinal Chemistry, 2009, 17 (20), pp.7100-7107. ⟨10.1016/j.bmc.2009.09.005⟩
Journal articles hal-02126828v1

Energy Analysis of Zn Polycoordination in a Metalloprotein Environment and of the Role of a Neighboring Aromatic Residue. What Is the Impact of Polarization?

Benoit de Courcy , Jean-Philip Piquemal , Nohad Gresh
Journal of Chemical Theory and Computation, 2008, 4 (10), pp.1659-1668. ⟨10.1021/ct800200j⟩
Journal articles hal-02126819v1

Toward a Separate Reproduction of the Contributions to the Hartree−Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential

Jean-Philip Piquemal , Hilaire Chevreau , Nohad Gresh
Journal of Chemical Theory and Computation, 2007, 3 (3), pp.824-837. ⟨10.1021/ct7000182⟩
Journal articles hal-02126810v1

Anisotropic, polarizable molecular mechanics studies of inter-, intramolecular interactions, and ligand-macromolecule complexes.A bottom-up strategy

Nohad Gresh , G. Andres Cisneros , T.A. Darden , J.-P. Piquemal
Journal of Chemical Theory and Computation, 2007, 3, pp.1960
Journal articles hal-00494588v1

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.

Nohad Gresh , Clément Roux , N. Gresh , L. E. Perera , J.-P. Piquemal
Journal of Computational Chemistry, 2007, 28, pp.938
Journal articles hal-00494629v1

Key Role of the Polarization Anisotropy of Water in Modeling Classical Polarizable Force Fields

Jean-Philip Piquemal , Riccardo Chelli , Piero Procacci , Nohad Gresh
Journal of Physical Chemistry A, 2007, 111 (33), pp.8170-8176. ⟨10.1021/jp072687g⟩
Journal articles hal-02126880v1

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

Céline Roux , Nohad Gresh , Lalith Perera , Jean-Philip Piquemal , Laurent Salmon
Journal of Computational Chemistry, 2007, 28 (5), pp.938-957. ⟨10.1002/jcc.20586⟩
Journal articles hal-02126881v1

Towards a force field based on density fitting

Nohad Gresh , J.-P. Piquemal , G. Andres Cisneros , P. Reinhardt , T.A. Darden
Journal of Chemical Physics, 2006, 124, pp.104101
Journal articles hal-00494627v1

Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-β-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry

Jens Antony , Jean-Philip Piquemal , Nohad Gresh
Journal of Computational Chemistry, 2005, 26 (11), pp.1131-1147. ⟨10.1002/jcc.20245⟩
Journal articles hal-02127145v1

Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations

Nohad Gresh , Jean-Philip Piquemal , Morris Krauss
Journal of Computational Chemistry, 2005, 26 (11), pp.1113-1130. ⟨10.1002/jcc.20244⟩
Journal articles hal-02127150v1

Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF

Jean-Philip Piquemal , Ben Williams-Hubbard , Natalie Fey , Robert Deeth , Nohad Gresh
Journal of Computational Chemistry, 2003, 24 (16), pp.1963-1970. ⟨10.1002/jcc.10354⟩
Journal articles hal-02127138v1

Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution

Jean-Philip Piquemal , Nohad Gresh , Claude Giessner-Prettre
Journal of Physical Chemistry A, 2003, 107 (48), pp.10353-10359. ⟨10.1021/jp035748t⟩
Journal articles hal-02126882v1