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Jean-Philip Piquemal

CV de Jean-Philip Piquemal
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Affiliations actuelles
  • 413221
  • 454935
Identifiants chercheurs
  • IdHAL jean-philip-piquemal
  • ResearcherId : B-9901-2009
  • ORCID 0000-0001-6615-9426
  • Google Scholar : https://scholar.google.fr/citations?user=z0cOrb0AAAAJ&hl=fr
  • IdRef : 089289439
  • ResearcherId : http://www.researcherid.com/rid/B-9901-2009
Contact
Site web
  • https://piquemalresearch.com/
  • https://mastodon-pa.sorbonne-universite.fr/@piquemal

Présentation

**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, PREX2) 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); * 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** * 2023-present : Distinguished Professor (Exceptional class, PREX2), CNU section 31, SU. * 2020-present : Co-founder (2020) and CSO of [Qubit Pharmaceuticals](https://www.qubit-pharmaceuticals.com/) * 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). * 2020-2023 : Member of the [PRACE](https://prace-ri.eu/) Steering Commitee (Partnership for Advanced Computing in Europe). * 2019-2023 : Distinguished Professor (Exceptional class, PREX1), CNU section 31, SU. * 2016-2021 : Junior Member of the [Institut Universitaire de France](https://www.iufrance.fr/) (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](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, 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](https://www.niehs.nih.gov), 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. \[[Academic Genealogy](https://academictree.org/chemistry/tree.php?pid=70959)\] * 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](https://www.hpcwire.com/off-the-wire/hyperion-research-announces-winners-of-hpc-innovation-excellence-awards/) . * 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
**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) (personnel); [@piquemalgroup](https://twitter.com/PiquemalGroup) (équipe de recherche) Mastodon: [@piquemal@mastodon-pa.sorbonne-universite.fr](https://mastodon-pa.sorbonne-universite.fr/@piquemal) LinkedIn: [@jppiquem](https://www.linkedin.com/in/jppiquem/) **Recherche** * Chimie quantique; * Simulation moléculaire; * Sciences du médicament; * Informatique incluant High Performance Computing, Quantum Computing et Machine Learning. **Situation actuelle** * Professeur de classe exceptionnelle (PREX2) en Chimie Théorique, [Sorbonne Université](http://www.sorbonne-universite.fr/) (Paris, France); * Directeur du [Laboratoire de Chimie Théorique, UMR 7616 Sorbonne Université & CNRS, UFR de Chimie;](http://www.lct.jussieu.fr) * PI du projet [EMC2 (Extreme-scale Mathematically-based Computational Chemistry)](https://erc-emc2.eu/), ERC Synergy; * Research Adjunct Professor, [Department of Biomedical Engineering](https://www.bme.utexas.edu/), The University of Texas at Austin (USA); * Membre du comité scientifique de [PRACE](https://prace-ri.eu/) (Partnership for Advanced Computing in Europe). * Editeur, [Results in Chemistry](https://www.journals.elsevier.com/results-in-chemistry) (Elsevier). **Liste de publications mise à jour et Bibliométrie :** Visitez mon profil [Google scholar](https://scholar.google.com/citations?user=z0cOrb0AAAAJ&hl=fr) ou visitez ma page web : [http://piquemalresearch.com/publications/](http://piquemalresearch.com/publications/ "Jean-Philip Piquemal publications") **Développement logiciel** Développement du logiciel Tinker-HP: dynamique moléculaire ([https://tinker-hp.org](https://tinker-hp.org "Tinker-HP")). **Situation professionnelle** * 2023-présent : Professeur de classe exceptionnelle (PREX2), CNU section 31, SU. * 2020-présent : Membre du comité scientifique de [PRACE](https://prace-ri.eu/) (Partnership for Advanced Computing in Europe). * 2020-présent : Co-fondateur (2020) et directeur scientifique (CSO) de [Qubit Pharmaceuticals](https://www.qubit-pharmaceuticals.com/) * 2019-présent : Directeur du [Laboratoire de Chimie Théorique (LCT)](http://www.lct.jussieu.fr), UFR de Chimie, SU & CNRS * 2019-présent : chef d'équipe, Extreme-scale Mathematically-based Computational Chemistry (EMC2), [LCT](http://www.lct.jussieu.fr), SU/CNRS. * 2019-présent : PI du [projet ERC Synergy EMC2](https://erc-emc2.eu/) (2019-2025) * 2015-présent : Professeur adjoint de recherche, [Department of Biomedical Engineering](https://www.bme.utexas.edu/), The University of Texas at Austin (USA). * 2019-2023 : Professeur de classe exceptionnelle (PREX1), CNU section 31, SU. * 2016-2021 : Membre junior de l'[Institut Universitaire de France](https://www.iufrance.fr/) * 2016-2019 : Professeur (première classe, PR1), CNU section 31, SU. * 2012-2019 : chef d'équipe MC2, projet interdisciplinaire au sein de l'[ISCD](http://iscd.upmc.fr/) (Institute for Computations and data), SU. * 2012-2018 : Directeur de l'Institut Parisien de Chimie Physique et Théorique ([IP2CT](http://www.ip2ct.upmc.fr/)), FR 2622, SU & CNRS * 2012-2018 : chef d'équipe, axe de recherche du LCT: «From quantum interpretative techniques to multiscale modeling». * 2011-2016 : Professeur (seconde classe, PR2), UPMC. * 2009-2011 : Maître de Conférences - HDR, UPMC. * 2006-2009 : Maître de Conférences, UPMC. * 2004-2006 : chercheur postdoctoral (NIH Visiting Fellow) au [NIEHS](https://www.niehs.nih.gov), Research Triangle Park, NC, USA (groupe de Thomas Darden). **Formation** * 2009 : Habilitation à Diriger des Recherches (HDR) en Chimie Théorique, UPMC. * 2004 : Thèse de doctorat en Chimie Théorique, Laboratoire de Chimie Théorique, UPMC. \[[Academic Genealogy](https://academictree.org/chemistry/tree.php?pid=70959)\] * 2001 : Diplôme d'Etude Approfondie (DEA) en Chimie Informatique et Théorique (DEA National CIT), UPMC. * 2000 : Maîtrise de Chimie (mention chimie physique), 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 **Enseignement** Chimie théorique (chimie quantique et simulation moléculaire), chimie physique, machine learning, informatique et programmation. **Prix, bourses de recherche et distinctions** * 2022: Prix: [HPC Innovation Excellence Award](https://www.hpcwire.com/off-the-wire/hyperion-research-announces-winners-of-hpc-innovation-excellence-awards/) . * 2022: H2020 Innovative Training Networks (ITN), Co-PI du projet [PHYMOL](http://www.phymol.eu/) (Marie Skłodowska–Curie Actions Doctoral Network sur les interactions intermoléculaires). * 2022: Fellow de la [Royal Society of Chemistry](https://www.rsc.org/) (FSRC, UK) * 2022: Nominé parmi les [100 meilleurs inventeurs francais de l'année](https://www.lepoint.fr/sciences-nature/les-meilleurs-inventeurs-francais-sont-09-06-2022-2478893_1924.php) par le journal Le Point * 2022: Prix d'innovation [i-Nov](https://www.enseignementsup-recherche.gouv.fr/fr/le-concours-i-nov-49817) (BPI France/MESRI) * 2021: Programme d'innovation [EIC-Accelerator](https://eic.ec.europa.eu/eic-funding-opportunities/eic-accelerator_en) (European Research Council) * 2020: Prix d'innovation [i-Lab](https://www.enseignementsup-recherche.gouv.fr/fr/le-concours-i-lab-49808) (BPI France/MESRI) * 2018: [ERC Synergy](https://erc.europa.eu/funding/synergy-grants), co-PI du projet Extreme-scale Mathematically-based Computational Chemistry (EMC2) avec E. Cancès, L. Grigori et Y. Maday * 2018: Prix [Atos Joseph Fourier](https://fr.wikipedia.org/wiki/Prix_Atos_-_Joseph_Fourier) en simulation numérique (1er prix) * 2018: Récipiendaire du [Fond France-Berkeley](https://fbf.berkeley.edu/) * 2016: Nominé en tant que membre junior de l'[Institut Universitaire de France](https://en.wikipedia.org/wiki/Institut_Universitaire_de_France) (chaire de recherche 2016-2021) * 2012: Récipiendaire du Fond Emergence-UPMC * 2011: Prix [Wiley-International Journal of Quantum Chemistry Young Investigator Award](https://sanibelsymposium.qtp.ufl.edu/awards-poster-sizes/winners/) * 2008: Récipiendaire du [Fond France-Canada pour la recherche](https://francecanadaculture.org/france-canada-research-fund/) * 2004: Bourse de recherche postdoctorale du National Institute of Health (NIH) - Visiting Fellowship (2004-2006) * 2001: Doctorat, financement du ministère de l'enseignement supérieur, de la recherche et de l'innovation (MESRI; 2001-2004) **Industrie** * Co-fondateur (2020) et directeur scientifique (CSO) de [Qubit Pharmaceuticals](https://qubit-pharmaceuticals.com/) **Activités Editoriales** * Editeur: [Results in Chemistry](https://www.journals.elsevier.com/results-in-chemistry) (Elsevier). * Editeur associé: [Living Journal of Computational Molecular Science](https://www.livecomsjournal.org/), LIveCoMS (Univ. of Colorado). * Membre de comités de lecture : [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) **Sociétés scientifiques (membre)** * Société Chimique de France (SFC) * Royal Society of Chemistry (RSC), FRSC (Fellow) * American Chemical Society (ACS) * Biophysical Society * Association for Computing Machinery (ACM) * Sigma Xi

Publications

712711

Sparse Quantum State Preparation for Strongly Correlated Systems.

C. Feniou , O. Adjoua , B. Claudon , J. Zylberman , E. Giner
Journal of Physical Chemistry Letters, 2024, 15 (11), pp.3197-3205. ⟨10.1021/acs.jpclett.3c03159⟩
Article dans une revue hal-04272837v1

Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze

César Feniou , Muhammad Hassan , Diata Traoré , Emmanuel Giner , Yvon Maday
Communications Physics, 2023, 6 (1), pp.192. ⟨10.1038/s42005-023-01312-y⟩
Article dans une revue hal-03955111v1

Calculating the ground state energy of benzene under spatial deformations with noisy quantum computing

Wassil Sennane , Jean-Philip Piquemal , Marko J. Rančić
Physical Review A, 2023, 107, pp.012416. ⟨10.1103/PhysRevA.107.012416⟩
Article dans une revue hal-03608627v1

Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects

Thomas Plé , Louis Lagardère , Jean-Philip Piquemal
Chemical Science, 2023, ⟨10.1039/D3SC02581K⟩
Article dans une revue hal-03917901v1

Smooth Particle Mesh Ewald-integrated stochastic Lanczos Many-body Dispersion algorithm

Pier Paolo Poier , Louis Lagardère , Jean-Philip Piquemal
Journal of Chemical Physics, 2023, 159 (15), pp.154109. ⟨10.1063/5.0166476⟩
Article dans une revue hal-04153125v1

Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations

Mohammad Haidar , Marko Rančić , Yvon Maday , Jean-Philip Piquemal
Journal of Physical Chemistry A, 2023, ⟨10.1021/acs.jpca.3c01753⟩
Article dans une revue hal-03912869v1

Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory

Pier Paolo Poier , Olivier Adjoua , Louis Lagardère , Jean-Philip Piquemal
Journal of Physical Chemistry Letters, 2023, pp.1609-1617. ⟨10.1021/acs.jpclett.2c03722⟩
Article dans une revue hal-03819436v1

Open Source Variational Quantum Eigensolver Extension of the Quantum Learning Machine (QLM) for Quantum Chemistry

Mohammad Haidar , Marko J. Rančić , Thomas Ayral , Yvon Maday , Jean-Philip Piquemal
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2023, pp.e1664. ⟨10.1002/wcms.1664⟩
Article dans une revue hal-03698549v1

ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations

Igor Chollet , Louis Lagardère , Jean-Philip Piquemal
Journal of Chemical Theory and Computation, 2023, ⟨10.1021/acs.jctc.3c00015⟩
Article dans une revue hal-03902427v1

Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials

Thomas Plé , Nastasia Mauger , Olivier Adjoua , Théo Jaffrelot Inizan , Louis Lagardère
Journal of Chemical Theory and Computation, 2023, ⟨10.1021/acs.jctc.2c01233⟩
Article dans une revue hal-03887583v1
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Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including Long-range Effects

Théo Jaffrelot-Inizan , Thomas Plé , Olivier Adjoua , Pengyu Ren , Hatice Gökcan
Chemical Science, 2023, 14 (5438-5452), ⟨10.1039/D2SC04815A⟩
Article dans une revue hal-03738403v1

O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems

Pier Paolo Poier , Louis Lagardère , Jean-Philip Piquemal
Journal of Chemical Theory and Computation, 2022, 8 (3), pp.1633-1645. ⟨10.1021/acs.jctc.1c01291⟩
Article dans une revue hal-03501135v1
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Efficient and Accurate Description of Diels‐Alder Reactions Using Density Functional Theory

Daniele Loco , Isabelle Chataigner , Jean-Philip Piquemal , Riccardo Spezia
ChemPhysChem, 2022, 23, pp.e202200349. ⟨10.1002/cphc.202200349⟩
Article dans une revue hal-03806627v1

Improving Condensed Phase Water Dynamics with Explicit Nuclear Quantum Effects: the Polarizable Q-AMOEBA Force Field

Nastasia Mauger , Thomas Plé , Louis Lagardère , Simon Huppert , Jean-Philip Piquemal
Journal of Physical Chemistry B, 2022, ⟨10.1021/acs.jpcb.2c04454⟩
Article dans une revue hal-03706599v1

Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators

Krystel El Hage , Giovanni Ribaudo , Louis Lagardère , Alberto Ongaro , Philippe H. Kahn
Journal of Chemical Information and Modeling, 2022, 62 (24), pp.6649-6666. ⟨10.1021/acs.jcim.2c00337⟩
Article dans une revue hal-03624169v1

Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed Phase Molecular Dynamics Simulations.

S. Naseem Kahn , L. Lagardère , C. Narth , G. A. Cisneros , P. Ren
Journal of Chemical Theory and Computation, 2022, 18 (6), pp.3607-3621. ⟨10.1021/acs.jctc.2c00029⟩
Article dans une revue hal-03508892v1
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Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory

Pier Paolo Poier , Théo Jaffrelot Inizan , Olivier Adjoua , Louis Lagardère , Jean-Philip Piquemal
Journal of Physical Chemistry Letters, 2022, 13 (19), pp.4381-4388. ⟨10.1021/acs.jpclett.2c00936⟩
Article dans une revue hal-03624156v1

Computationally driven discovery of targeting SARS-CoV-2 Mpro inhibitors: from design to experimental validation

Léa El Khoury , Zhifeng Jing , Daniele Loco , Alberto Cuzzolin , Alessandro Deplano
Chemical Science, 2022, ⟨10.1039/D1SC05892D⟩
Article dans une revue hal-03361062v1
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An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

F. Célerse , T. Jaffrelot Inizan , L. Lagardère , O. Adjoua , P. Monmarché
Journal of Chemical Theory and Computation, 2022, 18 (2), pp.968-977. ⟨10.1021/acs.jctc.1c01024⟩
Article dans une revue hal-03360596v1

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⟩
Article dans une revue hal-02912013v1
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High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling

Théo Jaffrelot Inizan , Frederic Célerse , Olivier Adjoua , Dina El Ahdab , Luc-Henri Jolly
Chemical Science, 2021, 12 (13), pp.4889-4907. ⟨10.1039/D1SC00145K⟩
Article dans une revue hal-02943694v1
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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
Journal of Chemical Theory and Computation, 2021, 17 (4), pp.2034-2053. ⟨10.1021/acs.jctc.0c01164⟩
Article dans une revue hal-03179730v1

Atomistic Polarizable embeddings: energy, dynamics, spectroscopy and reactivity.

Daniele Loco , Louis Lagardère , Olivier Adjoua , Jean-Philip Piquemal
Accounts of Chemical Research, 2021, ⟨10.1021/acs.accounts.0c00662⟩
Article dans une revue hal-03210111v1
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Nuclear Quantum Effects in liquid water at near classical computational cost using the adaptive Quantum Thermal Bath

Nastasia Mauger , Thomas Plé , Louis Lagardère , Sara Bonella , Etienne Mangaud
Journal of Physical Chemistry Letters, 2021, 12 (34), pp.8285-829. ⟨10.1021/acs.jpclett.1c01722⟩
Article dans une revue hal-03132347v1
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NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient

Rubén Laplaza , Francesca Peccati , Roberto A. Boto , Chaoyu Quan , Alessandra Carbone
WIREs Computational Molecular Science, 2021, 11 (2), pp.e1497. ⟨10.1002/wcms.1497⟩
Article dans une revue hal-02921299v1

Interfacial Water Many-body Effects Drive Structural Dynamics and Allosteric interactions in SARS-CoV-2 Main Protease Dimerization Interface

Dina El Ahdab , Louis Lagardère , Theo Jaffrelot Inizan , Frédéric Célerse , Chengwen Liu
Journal of Physical Chemistry Letters, 2021, 12, pp.6218-6226. ⟨10.1021/acs.jpclett.1c01460⟩
Article dans une revue hal-03220156v1

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Rae Corrigan , Guowei Qi , Andrew Thiel , Jack Lynn , Brandon D Walker
Journal of Chemical Theory and Computation, 2021, ⟨10.1021/acs.jctc.0c01286⟩
Article dans une revue hal-03183306v1

NCIPLOT4: fast, robust and quantitative analysis of noncovalent interactions

Roberto A Boto , Francesca Peccati , Rubén Laplaza , Chaoyu Quan , Alessandra Carbone
Journal of Chemical Theory and Computation, 2020, ⟨10.1021/acs.jctc.0c00063⟩
Article dans une revue hal-02377999v1

Quantum-Chemistry based design of halobenzene derivatives with augmented affinities for the HIV-1 viral G4/C16 base-pair.

Perla El Darazi , Léa El Khoury , Krystel El Hage , Richard G. Maroun , Zeina Hobaika
Frontiers in Chemistry, 2020, 8, pp.440. ⟨10.3389/fchem.2020.00440⟩
Article dans une revue hal-02377718v1

Velocity jump processes : an alternative to multi-time-step methods for faster and accurate molecular dynamics simulations

Pierre Monmarché , Jeremy Weisman , Louis Lagardère , Jean-Philip Piquemal
Journal of Chemical Physics, 2020, 153, pp.024101. ⟨10.1063/5.0005060⟩
Article dans une revue hal-02314428v1
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Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions

Daniele Loco , Riccardo Spezia , François Cartier , Isabelle Chataigner , Jean-Philip Piquemal
Chemical Communications, 2020, 56, pp.6632-6635. ⟨10.1039/D0CC01938K⟩
Article dans une revue hal-02504716v1

Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential

Chengwen Liu , Jean-Philip Piquemal , Pengyu Ren
Journal of Physical Chemistry Letters, 2020, 11 (2), pp.419-426. ⟨10.1021/acs.jpclett.9b03489⟩
Article dans une revue hal-02410854v1
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A New Way for Probing Bond Strength

J. Klein , H. Khartabil , J.C. Boisson , J. Contreras-Garcia , Jean-Philip Piquemal
Journal of Physical Chemistry A, 2020, 124 (9), pp.1850-1860. ⟨10.1021/acs.jpca.9b09845⟩
Article dans une revue hal-02377737v1
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Accurate biomolecular simulations account for electronic polarization

Josef Melcr , Jean-Philip Piquemal
Frontiers in Molecular Biosciences, 2019, 6, pp.143. ⟨10.3389/fmolb.2019.00143⟩
Article dans une revue hal-02283625v1
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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
Living Journal of Computational Molecular Science, 2019, 1 (2), ⟨10.33011/livecoms.1.2.10409⟩
Article dans une revue hal-02147771v2
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Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities

Léa El-Khoury , Krystel El Hage , Jean-Philip Piquemal , Serge Fermandjian , Richard G. Maroun
PeerJ Physical Chemistry, 2019, 1, pp.e6. ⟨10.7717/peerj-pchem.6⟩
Article dans une revue hal-02372493v1

Molecular Dynamics using Non-variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model

Poier Pier Paolo , Louis Lagardère , Jean-Philip Piquemal , Frank Jensen
Journal of Chemical Theory and Computation, 2019, ⟨10.1021/acs.jctc.9b00721⟩
Article dans une revue hal-02299827v1
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Polarizable Multiscale Dynamics for probing solvent and complex environments

Daniele Loco , Jean-Philip Piquemal
Stefano Crespi; Stefano Protti. Photochemistry, 50, Royal Society of Chemistry, pp.382-398, 2022, 978-1-83916-768-3. ⟨10.1039/9781839167676-00386⟩
Chapitre d'ouvrage hal-03698342v1