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Jean-Philip Piquemal

Jean-Philip Piquemal

D-Index & Metrics

Chemistry

D-Index
61
Citations
16873
World Ranking
9128
National Ranking
328

Overview

Jean-Philip Piquemal is affiliated with Sorbonne University in France. Their research spans multiple fields including Biochemistry, Genetics and Molecular Biology, Physics and Astronomy, and Computer Science. Within these disciplines, Piquemal's work focuses on specialized subfields such as Atomic and Molecular Physics and Optics, Molecular Biology, Artificial Intelligence, Materials Chemistry, and Computational Theory and Mathematics.

The scientist's research topics cover a range of areas with significant contributions in Protein Structure and Dynamics, Spectroscopy and Quantum Chemical Studies, Machine Learning in Materials Science, Quantum Computing Algorithms and Architecture, Advanced Chemical Physics Studies, Quantum Information and Cryptography, and DNA and Nucleic Acid Chemistry.

Piquemal has published extensively in prominent scientific journals and venues. The most frequent publication outlets include:

  • arXiv (Cornell University)
  • Journal of Chemical Theory and Computation
  • The Journal of Physical Chemistry Letters
  • bioRxiv (Cold Spring Harbor Laboratory)
  • Chemical Science

Among recent papers, key publications feature:

  • NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions (2020, Journal of Chemical Theory and Computation)
  • New Way for Probing Bond Strength (2020, The Journal of Physical Chemistry A)
  • NCIPLOTand the analysis of noncovalent interactions using the reduced density gradient (2020, Wiley Interdisciplinary Reviews Computational Molecular Science)
  • Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems (2021, Journal of Chemical Theory and Computation)
  • High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling (2021, Chemical Science)

Collaborative efforts are apparent through frequent co-authorship. Notable coauthors include:

  • Louis Lagardère
  • Olivier Adjoua
  • Pengyu Ren
  • Thomas Plé
  • Théo Jaffrelot Inizan

Best Publications

  • NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

    Julia Contreras-García;Erin R. Johnson;Shahar Keinan;Robin Chaudret

  • Tinker 8: Software Tools for Molecular Design.

    Joshua A Rackers;Zhi Wang;Chao Lu;Marie L Laury

  • Are Bond Critical Points Really Critical for Hydrogen Bonding

    Joseph R. Lane;Julia Contreras-García;Jean-Philip Piquemal;Benjamin J. Miller

  • Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.

    Dmitry Bedrov;Jean-Philip Piquemal;Oleg Borodin;Alexander D. MacKerell

  • The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations.

    Corentin Lefebvre;Hassan Khartabil;Jean-Charles Boisson;Julia Contreras-García

  • Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand–Macromolecule Complexes. A Bottom-Up Strategy

    Nohad Gresh;G. Andrés Cisneros;Thomas A. Darden;Jean Philip Piquemal

  • Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications.

    Zhifeng Jing;Chengwen Liu;Sara Y. Cheng;Rui Qi

  • AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids.

    Changsheng Zhang;Chao Lu;Zhifeng Jing;Chuanjie Wu

  • NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions

    Roberto A. Boto;Francesca Peccati;Rubén Laplaza;Chaoyu Quan

  • Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure.

    Jean Philip Piquemal;Lalith Perera;G. Andrés Cisneros;Pengyu Ren

  • 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

  • New Way for Probing Bond Strength

    Johanna Klein;Hassan Khartabil;Jean-Charles Boisson;Julia Contreras-García

  • Towards a force field based on density fitting

    Jean Philip Piquemal;G. András Cisneros;Peter Reinhardt;Nohad Gresh

  • A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations.

    Daniele Loco;Étienne Polack;Stefano Caprasecca;Louis Lagardère

  • Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using the AMOEBA Force Field

    Johnny C. Wu;Jean Philip Piquemal;Jean Philip Piquemal;Robin Chaudret;Robin Chaudret;Peter Reinhardt;Peter Reinhardt

  • Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy

    R. Chaudret;B. De Courcy;J. Contreras-García;Eric Gloaguen

  • Interpretation of the reduced density gradient

    Roberto A. Boto;Julia Contreras-García;Julien Tierny;Jean-Philip Piquemal

  • 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

  • Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds

    Roberto A. Boto;Jean-Philip Piquemal;Jean-Philip Piquemal;Julia Contreras-García;Julia Contreras-García

  • AMOEBA+ Classical Potential for Modeling Molecular Interactions

    Chengwen Liu;Jean-Philip Piquemal;Jean-Philip Piquemal;Pengyu Ren

  • Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

    G. Andrés Cisneros;Jean-Philip Piquemal;Thomas A. Darden

Frequent Co-Authors

Nohad Gresh
Nohad Gresh Centre national de la recherche scientifique, CNRS
Pengyu Ren
Pengyu Ren The University of Texas at Austin
Yvon Maday
Yvon Maday Sorbonne University
Benedetta Mennucci
Benedetta Mennucci University of Pisa
Eric Cancès
Eric Cancès École des Ponts ParisTech
Giovanni Scalmani
Giovanni Scalmani Gaussian Inc.
Lalith Perera
Lalith Perera National Institutes of Health
Kenneth D. Jordan
Kenneth D. Jordan University of Pittsburgh
Lee G. Pedersen
Lee G. Pedersen University of North Carolina at Chapel Hill
Weitao Yang
Weitao Yang Duke University

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