Access content directly

Jean-Philip Piquemal

CV of Jean-Philip Piquemal
24
Documents
Current affiliations
  • 413221
  • 454935
Researcher identifiers
Contact
Web site
  • https://piquemalresearch.com/
  • https://mastodon-pa.sorbonne-universite.fr/@piquemal

Presentation

**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) sorbonne-universite.fr ; Homepage: http://piquemalresearch.com; Twitter: [@jppiquem](https://twitter.com/jppiquem) (personal); [@piquemalgroup](https://twitter.com/PiquemalGroup) (research team) Mastodon: [@piquemal@mastodon-pa.sorbonne-universite.fr](https://mastodon-pa.sorbonne-universite.fr/@piquemal) LinkedIn: [@jppiquem](https://www.linkedin.com/in/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](http://www.sorbonne-universite.fr/) (Paris, France); * Director of the [Laboratoire de Chimie Théorique, UMR 7616 Sorbonne Université & CNRS, Department of Chemistry;](http://www.lct.jussieu.fr) * Principal Investigator, [EMC2 (Extreme-scale Mathematically-based Computational Chemistry)](https://erc-emc2.eu/) ERC SyG project; * Research Adjunct Professor, [Department of Biomedical Engineering](https://www.bme.utexas.edu/), The University of Texas at Austin (USA); * Member of the [PRACE](https://prace-ri.eu/) Steering Commitee (Partnership for Advanced Computing in Europe). * Editor, [Results in Chemistry](https://www.journals.elsevier.com/results-in-chemistry) (Elsevier). **Updated Publication List and Bibliometrics :** See my [Google scholar profil](https://scholar.google.com/citations?user=z0cOrb0AAAAJ&hl=fr) or visit my webpage : [http://piquemalresearch.com/publications/](http://piquemalresearch.com/publications/ "Jean-Philip Piquemal publications") **Software development** My research team and I lead the development of the Tinker-HP molecular dynamics package ([https://tinker-hp.org](https://tinker-hp.org "Tinker-HP")) dedicated to new generation potentials (polarizable force fields and neural networks). **Professional Background** * 2020-present : Member of the [PRACE](https://prace-ri.eu/) 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)](http://www.lct.jussieu.fr), Department of Chemistry, SU & CNRS * 2019-present : Team leader: Extreme-scale Mathematically-based Computational Chemistry (EMC2), [LCT](http://www.lct.jussieu.fr), SU/CNRS. * 2019-present : PI of the [EMC2 ERC Synergy project](https://erc-emc2.eu/) (2019-2025) * 2015-present : Research Adjunct Professor, [Department of Biomedical Engineering](https://www.bme.utexas.edu/), The University of Texas at Austin (USA). * 2016-2021 : Junior Member of the [Institut Universitaire de France](https://www.iufrance.fr/) (research chair) * 2016-2019 : Full Professor, first class (CNU section 31), SU. * 2012-2019 : Team leader of the MC2 interdisciplinary project team at [ISCD](http://iscd.upmc.fr/) (Institute for Computations and data), SU. * 2012-2018 : Director of the Institut Parisien de Chimie Physique et Théorique ([IP2CT](http://www.ip2ct.upmc.fr/)), 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](https://www.niehs.nih.gov), 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. \[[Academic Genealogy](https://academictree.org/chemistry/tree.php?pid=70959)\] * 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](https://www.hpcwire.com/off-the-wire/hyperion-research-announces-winners-of-hpc-innovation-excellence-awards/) Award. * 2022: H2020 Innovative Training Networks (ITN), Co-PI of the [PHYMOL](http://www.phymol.eu/) project (Marie Skłodowska–Curie Actions Doctoral Network on Intermolecular Interactions). * 2022: Fellow of the [Royal Society of Chemistry](https://www.rsc.org/) (FSRC, UK) * 2022: Nominated as part of the [100 french innovators of the year](https://www.lepoint.fr/sciences-nature/les-meilleurs-inventeurs-francais-sont-09-06-2022-2478893_1924.php) by the french newspaper Le Point * 2022: [i-Nov](https://www.enseignementsup-recherche.gouv.fr/fr/le-concours-i-nov-49817) innovation award (BPI France/MESRI) * 2021: [EIC-Accelerator](https://eic.ec.europa.eu/eic-funding-opportunities/eic-accelerator_en) innovation program (European Research Council) * 2020: [i-Lab](https://www.enseignementsup-recherche.gouv.fr/fr/le-concours-i-lab-49808) innovation award (BPI France/MESRI) * 2018: [ERC Synergy](https://erc.europa.eu/funding/synergy-grants), Principal Investigator, project Extreme-scale Mathematically-based Computational Chemistry (EMC2 with E. Cancès, L. Grigori and Y. Maday) * 2018: [Atos Joseph Fourier Prize](https://fr.wikipedia.org/wiki/Prix_Atos_-_Joseph_Fourier) in Numerical Simulation (1st prize) * 2018: [France-Berkeley Fund](https://fbf.berkeley.edu/) Award * 2016: Nominated as a Junior Member of the [Institut Universitaire de France](https://en.wikipedia.org/wiki/Institut_Universitaire_de_France) (junior chair 2016-2021) * 2012: Emergence-UPMC fund Award * 2011: [Wiley-International Journal of Quantum Chemistry Young Investigator Award](https://sanibelsymposium.qtp.ufl.edu/awards-poster-sizes/winners/) * 2008: [France-Canada Research Fund](https://francecanadaculture.org/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](https://qubit-pharmaceuticals.com/) **Editorial Activites** * Editor: [Results in Chemistry](https://www.journals.elsevier.com/results-in-chemistry) (Elsevier). * Associate Editor: [Living Journal of Computational Molecular Science](https://www.livecomsjournal.org/), LIveCoMS (Univ. of Colorado). * Editorial Board member: [International Journal of Quantum Chemistry](https://onlinelibrary.wiley.com/journal/1097461x) (Wiley); [Frontiers in Chemistry](https://www.frontiersin.org/journals/chemistry) (Frontiers); [Interdisciplinary Sciences: Computational Life Sciences](https://link.springer.com/journal/12539) (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

Publications

26414
Image document

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
Image document

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
Image document

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
Image document

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
Image document

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
Image document

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
Image document

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
Image document

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
Image document

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
Image document

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
Image document

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
Image document

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
Image document

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
Image document

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
Image document

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