Jean-Philip Piquemal (J-P Piquemal)

Scopus Author ID ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 74

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

Chemical science

The journal of physical chemistry. B

Sorbonne University

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Sorbonne University Jan 01 2018

France

Professor :: chemistry

UPMC Faculté de Chimie Sep 01 2011 - Dec 31 2017

France

Full Professor

Publications

Gong Chen, Théo Jaffrelot Inizan, Thomas Plé, Louis Lagardère, Jean-Philip Piquemal, Yvon Maday
Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach. Journal of chemical theory and computation 20 (13) (2024)
Louis Lagardère, Lise Maurin, Olivier Adjoua, Krystel El Hage, Pierre Monmarché, Jean-Philip Piquemal, Jérôme Hénin
Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation. Journal of chemical theory and computation (2024)
Yanxing Wang, Théo Jaffrelot Inizan, Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren
Incorporating Neural Networks into the AMOEBA Polarizable Force Field. The journal of physical chemistry. B (2024)
César Feniou, Olivier Adjoua, Baptiste Claudon, Julien Zylberman, Emmanuel Giner, Jean-Philip Piquemal
Sparse Quantum State Preparation for Strongly Correlated Systems. The journal of physical chemistry letters 15 (11) (2024)
César Feniou, Olivier Adjoua, Baptiste Claudon, Julien Zylberman, Emmanuel Giner, Jean-Philip Piquemal
Sparse Quantum State Preparation for Strongly Correlated Systems. The journal of physical chemistry letters (2024)
Marharyta Blazhynska, Louis Lagardère, Chengwen Liu, Olivier Adjoua, Pengyu Ren, Jean-Philip Piquemal
Water-glycan interactions drive the SARS-CoV-2 spike dynamics: insights into glycan-gate control and camouflage mechanisms. Chemical science (2024)
Marharyta Blazhynska, Louis Lagardère, Chengwen Liu, Olivier Adjoua, Pengyu Ren, Jean-Philip Piquemal
Water-glycan interactions drive the SARS-CoV-2 spike dynamics: insights into glycan-gate control and camouflage mechanisms. Chemical science (2024)
Gong Chen, Théo Jaffrelot Inizan, Thomas Plé, Louis Lagardère, Jean-Philip Piquemal, Yvon Maday
Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach. Journal of chemical theory and computation (2024)
Rose A Gogal, Aaron J Nessler, Andrew C Thiel, Hernan V Bernabe, Rae A Corrigan, Leah M Cousineau, Jacob M Litman, Jacob M Miller, Guowei Qi, Matthew J Speranza, Mallory R Tollefson, Timothy D Fenn, Jacob J Michaelson, Okimasa Okada, Jean-Philip Piquemal, Jay W Ponder, Jana Shen, Richard J H Smith, Wei Yang, Pengyu Ren, Michael J Schnieders
Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment. The Journal of chemical physics 161 (1) (2024)
Yanxing Wang, Théo Jaffrelot Inizan, Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren
Incorporating Neural Networks into the AMOEBA Polarizable Force Field. The journal of physical chemistry. B 128 (10) (2024)
Baptiste Claudon, Julien Zylberman, César Feniou, Fabrice Debbasch, Alberto Peruzzo, Jean-Philip Piquemal
Polylogarithmic-depth controlled-NOT gates without ancilla qubits. Nature communications 15 (1) (2024)
Rose A Gogal, Aaron J Nessler, Andrew C Thiel, Hernan V Bernabe, Rae A Corrigan, Leah M Cousineau, Jacob M Litman, Jacob M Miller, Guowei Qi, Matthew J Speranza, Mallory R Tollefson, Timothy D Fenn, Jacob J Michaelson, Okimasa Okada, Jean-Philip Piquemal, Jay W Ponder, Jana Shen, Richard J H Smith, Wei Yang, Pengyu Ren, Michael J Schnieders
Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment. The Journal of chemical physics 161 (1) (2024)
Baptiste Claudon, Julien Zylberman, César Feniou, Fabrice Debbasch, Alberto Peruzzo, Jean-Philip Piquemal
Polylogarithmic-depth controlled-NOT gates without ancilla qubits. Nature communications 15 (1) (2024)
Baptiste Claudon, Julien Zylberman, César Feniou, Fabrice Debbasch, Alberto Peruzzo, Jean-Philip Piquemal
Polylogarithmic-depth controlled-NOT gates without ancilla qubits. Nature communications 15 (1) (2024)
Louis Lagardère, Lise Maurin, Olivier Adjoua, Krystel El Hage, Pierre Monmarché, Jean-Philip Piquemal, Jérôme Hénin
Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation. Journal of chemical theory and computation 20 (11) (2024)
Yanxing Wang, Théo Jaffrelot Inizan, Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren
Incorporating Neural Networks into the AMOEBA Polarizable Force Field. The journal of physical chemistry. B 128 (10) (2024)
Rose A Gogal, Aaron J Nessler, Andrew C Thiel, Hernan V Bernabe, Rae A Corrigan, Leah M Cousineau, Jacob M Litman, Jacob M Miller, Guowei Qi, Matthew J Speranza, Mallory R Tollefson, Timothy D Fenn, Jacob J Michaelson, Okimasa Okada, Jean-Philip Piquemal, Jay W Ponder, Jana Shen, Richard J H Smith, Wei Yang, Pengyu Ren, Michael J Schnieders
Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment. The Journal of chemical physics 161 (1) (2024)
Pier Paolo Poier, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal
Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory. The journal of physical chemistry letters (2023)
Théo Jaffrelot Inizan, Thomas Plé, Olivier Adjoua, Pengyu Ren, Hatice Gokcan, Oleksandr Isaev, Louis Lagardère, Jean-Philip Piquemal
Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects. Chemical science 14 (20) (2023)
Thomas Plé, Nastasia Mauger, Olivier Adjoua, Théo Jaffrelot Inizan, Louis Lagardère, Simon Huppert, Jean-Philip Piquemal
Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials. Journal of chemical theory and computation (2023)
Thomas Plé, Louis Lagardère, Jean-Philip Piquemal
Force-field-enhanced neural network interactions: from local equivariant embedding to atom-in-molecule properties and long-range effects. Chemical science 14 (44) (2023)
Igor Chollet, Louis Lagardère, Jean-Philip Piquemal
ANKH: A Generalized O ( N ) Interpolated Ewald Strategy for Molecular Dynamics Simulations. Journal of chemical theory and computation (2023)
Igor Chollet, Louis Lagardère, Jean-Philip Piquemal
ANKH: A Generalized O ( N ) Interpolated Ewald Strategy for Molecular Dynamics Simulations. Journal of chemical theory and computation 19 (10) (2023)
Jorge Nochebuena, Jean-Philip Piquemal, Shubin Liu, Gerardo Andrés Cisneros
Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-polarizable Force Fields. Journal of chemical theory and computation (2023)
Pier Paolo Poier, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal
Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory. The journal of physical chemistry letters 14 (6) (2023)
Thomas Plé, Nastasia Mauger, Olivier Adjoua, Théo Jaffrelot Inizan, Louis Lagardère, Simon Huppert, Jean-Philip Piquemal
Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials. Journal of chemical theory and computation 19 (5) (2023)
Pier Paolo Poier, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal
Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory. The journal of physical chemistry letters 14 (6) (2023)
Pier Paolo Poier, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal
Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory. The journal of physical chemistry letters 14 (6) (2023)
Mohammad Haidar, Marko J Rančić, Yvon Maday, Jean-Philip Piquemal
Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations. The journal of physical chemistry. A (2023)
Krystel El Hage, Giovanni Ribaudo, Louis Lagardère, Alberto Ongaro, Philippe H Kahn, Luc Demange, Jean-Philip Piquemal, Giuseppe Zagotto, Nohad Gresh
Targeting the Major Groove of the Palindromic d(GGCGCC) 2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators. Journal of chemical information and modeling (2022)
Sehr Naseem-Khan, Louis Lagardère, Christophe Narth, Gerardo Andrés Cisneros, Pengyu Ren, Nohad Gresh, Jean-Philip Piquemal
Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations. Journal of chemical theory and computation 18 (6) (2022)
Léa El Khoury, Zhifeng F Jing, Alberto Cuzzolin, Alessandro Deplano, Daniele Loco, Boris Sattarov, Florent Hédin, Sebastian Wendeborn, Chris Ho, Dina El Ahdab, Theo Jaffrelot Inizan, Mattia Sturlese, Alice Sosic, Martina Volpiana, Angela Lugato, Marco Barone, Barbara Gatto, Maria Ludovica Macchia, Massimo Bellanda, Roberto Battistutta, Cristiano Salata, Ivan Kondratov, Rustam Iminov, Andrii Khairulin, Yaroslav Mykhalonok, Anton Pochepko, Volodymyr Chashka-Ratushnyi, Iaroslava Kos, Stefano Moro, Matthieu Montes, Pengyu Ren, Jay W Ponder, Louis Lagardère, Jean-Philip Piquemal, Davide Sabbadin
Computationally driven discovery of SARS-CoV-2 M pro inhibitors: from design to experimental validation. Chemical science 13 (13) (2022)
Pier Paolo Poier, Théo Jaffrelot Inizan, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal
Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory. The journal of physical chemistry letters 13 (19) (2022)
Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
O ( N ) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems. Journal of chemical theory and computation 18 (3) (2022)
Nastasia Mauger, Thomas Plé, Louis Lagardère, Simon Huppert, Jean-Philip Piquemal
Improving Condensed-Phase Water Dynamics with Explicit Nuclear Quantum Effects: The Polarizable Q-AMOEBA Force Field. The journal of physical chemistry. B 126 (43) (2022)
Frédéric Célerse, Théo Jaffrelot Inizan, Louis Lagardère, Olivier Adjoua, Pierre Monmarché, Yinglong Miao, Etienne Derat, Jean-Philip Piquemal
An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems. Journal of chemical theory and computation 18 (2) (2022)
Sehr Naseem-Khan, Nohad Gresh, Alston J Misquitta, Jean-Philip Piquemal
Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields. Journal of chemical theory and computation 17 (5) (2021)
Christophe Gourlaouen, Jean-Philip Piquemal
On the Quantum Chemical Nature of Lead(II) "Lone Pair". Molecules (Basel, Switzerland) 27 (1) (2021)
Rae A Corrigan, Guowei Qi, Andrew C Thiel, Jack R Lynn, Brandon D Walker, Thomas L Casavant, Louis Lagardere, Jean-Philip Piquemal, Jay W Ponder, Pengyu Ren, Michael J Schnieders
Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field. Journal of chemical theory and computation 17 (4) (2021)
Nastasia Mauger, Thomas Plé, Louis Lagardère, Sara Bonella, Étienne Mangaud, Jean-Philip Piquemal, Simon Huppert
Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath. The journal of physical chemistry letters 12 (34) (2021)
Théo Jaffrelot Inizan, Fréderic Célerse, Olivier Adjoua, Dina El Ahdab, Luc-Henri Jolly, Chengwen Liu, Pengyu Ren, Matthieu Montes, Nathalie Lagarde, Louis Lagardère, Pierre Monmarché, Jean-Philip Piquemal
High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling. Chemical science 12 (13) (2021)
Fréderic Célerse, Louis Lagardère, Etienne Derat, Jean-Philip Piquemal
Correction to "Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems". Journal of chemical theory and computation 17 (5) (2021)
Dina El Ahdab, Louis Lagardère, Théo Jaffrelot Inizan, Fréderic Célerse, Chengwen Liu, Olivier Adjoua, Luc-Henri Jolly, Nohad Gresh, Zeina Hobaika, Pengyu Ren, Richard G Maroun, Jean-Philip Piquemal
Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface. The journal of physical chemistry letters 12 (26) (2021)
Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly, Arnaud Durocher, Thibaut Very, Isabelle Dupays, Zhi Wang, Théo Jaffrelot Inizan, Fréderic Célerse, Pengyu Ren, Jay W Ponder, Jean-Philip Piquemal
Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems. Journal of chemical theory and computation 17 (4) (2021)
Daniele Loco, Louis Lagardère, Olivier Adjoua, Jean-Philip Piquemal
Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity. Accounts of chemical research 54 (13) (2021)
Léa El Khoury, Frédéric Célerse, Louis Lagardère, Luc-Henri Jolly, Etienne Derat, Zeina Hobaika, Richard G Maroun, Pengyu Ren, Serge Bouaziz, Nohad Gresh, Jean-Philip Piquemal
Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations. Journal of chemical theory and computation 16 (4) (2020)
Johanna Klein, Hassan Khartabil, Jean-Charles Boisson, Julia Contreras-García, Jean-Philip Piquemal, Eric Hénon
New Way for Probing Bond Strength. The journal of physical chemistry. A 124 (9) (2020)
Roberto A Boto, Francesca Peccati, Milagros Medina, Chaoyu Quan, Alessandra Carbone, Jean-Philip Piquemal, Yvon Maday, Julia Contreras-García
NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions. Journal of chemical theory and computation 16 (7) (2020)
Daniele Loco, Riccardo Spezia, François Cartier, Isabelle Chataigner, Jean-Philip Piquemal
Solvation effects drive the selectivity in Diels-Alder reaction under hyperbaric conditions. Chemical communications (Cambridge, England) 56 (49) (2020)
Frédéric Célerse, Louis Lagardère, Etienne Derat, Jean-Philip Piquemal
Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems. Journal of chemical theory and computation 15 (6) (2019)
Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal, Frank Jensen
Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model. Journal of chemical theory and computation 15 (11) (2019)
Dimitry Bedrov, Jean-Philip Piquemal, Oleg A Borodin, Alexander D MacKerell, Benoı T Roux, Christian Schröder
Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields. Chemical reviews 119 (13) (2019)
Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren
AMOEBA+ Classical Potential for Modeling Molecular Interactions. Journal of chemical theory and computation 15 (7) (2019)
Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren
Implementation of Geometry-Dependent Charge Flux into the Polarizable AMOEBA+ Potential. The journal of physical chemistry letters 11 (2) (2019)
Louis Lagardère, Félix Aviat, Jean-Philip Piquemal
Pushing the Limits of Multiple-Time-Step Strategies for Polarizable Point Dipole Molecular Dynamics. The journal of physical chemistry letters 10 (10) (2019)
Daniele Loco, Louis Lagardère, Gerardo Andrés Cisneros, Giovanni Scalmani, Michael Frisch, Filippo Lipparini, Benedetta Mennucci, Jean-Philip Piquemal
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings. Chemical science 10 (30) (2019)
Félix Aviat, Louis Lagardère, Jean-Philip Piquemal
The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces. The Journal of chemical physics 147 (16) (2018)
Joshua A Rackers, Zhi Wang, Chao Lu, Marie L Laury, Louis Lagardère, Michael J Schnieders, Jean-Philip Piquemal, Pengyu Ren, Jay W Ponder
Tinker 8: Software Tools for Molecular Design. Journal of chemical theory and computation 14 (10) (2018)
Jean-Philip Piquemal, Kenneth D Jordan
Preface: Special Topic: From Quantum Mechanics to Force Fields. The Journal of chemical physics 147 (16) (2018)
Benjamin Stamm, Louis Lagardère, Étienne Polack, Yvon Maday, Jean-Philip Piquemal
A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms. The Journal of chemical physics 149 (12) (2018)
Corentin Lefebvre, Hassan Khartabil, Jean-Charles Boisson, Julia Contreras-García, Jean-Philip Piquemal, Eric Hénon
The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations. Chemphyschem : a European journal of chemical physics and physical chemistry 19 (6) (2018)
Changsheng Zhang, Chao Lu, Zhifeng Jing, Chuanjie Wu, Jean-Philip Piquemal, Jay W Ponder, Pengyu Ren
AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids. Journal of chemical theory and computation 14 (4) (2018)
Rui Qi, Zhifeng F Jing, Chengwen Liu, Jean-Philip Piquemal, Kevin N Dalby, Pengyu Ren
Elucidating the Phosphate Binding Mode of Phosphate-Binding Protein: The Critical Effect of Buffer Solution. The journal of physical chemistry. B 122 (24) (2018)
Hatice Gökcan, Eric Kratz, Thomas A Darden, Jean-Philip Piquemal, Gerardo Andrés Cisneros
QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential. The journal of physical chemistry letters 9 (11) (2018)
Xiaojing Wu, Carine Clavaguéra, Louis Lagardère, Jean-Philip Piquemal, Aurélien de la Lande
AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms. Journal of chemical theory and computation 14 (5) (2018)
Chengwen Liu, Rui Qi, Qiantao Wang, Jean-Philip Piquemal, Pengyu Ren
Capturing Many-Body Interactions with Classical Dipole Induction Models. Journal of chemical theory and computation 13 (6) (2017)
Matthew Harger, Daniel Li, Zhi Wang, Kevin Dalby, Louis Lagardère, Jean-Philip Piquemal, Jay Ponder, Pengyu Ren
Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs. Journal of computational chemistry 38 (23) (2017)
Daniele Loco, Louis Lagardère, Stefano Caprasecca, Filippo Lipparini, Benedetta Mennucci, Jean-Philip Piquemal
Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding. Journal of chemical theory and computation 13 (9) (2017)
Louis Lagardère, Luc-Henri Jolly, Filippo Lipparini, Félix Aviat, Benjamin Stamm, Zhifeng F Jing, Matthew Harger, Hedieh Torabifard, Gerardo Andrés Cisneros, Michael J Schnieders, Nohad Gresh, Yvon Maday, Pengyu Y Ren, Jay W Ponder, Jean-Philip Piquemal
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields. Chemical science 9 (4) (2017)
Nohad Gresh, Sehr Naseem-Khan, Louis Lagardère, Jean-Philip Piquemal, Judit E Sponer, Jiri Sponer
Channeling through Two Stacked Guanine Quartets of One and Two Alkali Cations in the Li+, Na+, K+, and Rb+ Series. Assessment of the Accuracy of the SIBFA Anisotropic Polarizable Molecular Mechanics Potential. The journal of physical chemistry. B 121 (16) (2017)
Karolina Kwapien, Mirna Damergi, Serge Nader, Léa El Khoury, Zeina Hobaika, Richard G Maroun, Jean-Philip Piquemal, Laurent Gavara, Dorothée Berthomieu, Jean-François Hernandez, Nohad Gresh
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. The journal of physical chemistry. B 121 (26) (2017)
Léa El Khoury, Sehr Naseem-Khan, Karolina Kwapien, Zeina Hobaika, Richard G Maroun, Jean-Philip Piquemal, Nohad Gresh
Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions. Journal of computational chemistry 38 (22) (2017)
Félix Aviat, Antoine Levitt, Benjamin Stamm, Yvon Maday, Pengyu Ren, Jay W Ponder, Louis Lagardère, Jean-Philip Piquemal
Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations. Journal of chemical theory and computation 13 (1) (2016)
Nohad Gresh, David Perahia, Benoit de Courcy, Johanna Foret, Céline Roux, Lea El-Khoury, Jean-Philip Piquemal, Laurent Salmon
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 37 (32) (2016)

Jean-Philip Piquemal.css-eqlu8i{font-size:small;padding-left:4px;} (J-P Piquemal)

Publication Activity (10 Years)

Top Topics

Top Venues

Jean-Philip Piquemal (J-P Piquemal)