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Louis Lagardère, Ph.D - Publications

Affiliations: 
2014-2017 Chemistry Université Pierre et Marie Curie - Paris 6 
 2017- Chemistry Sorbonne Université, Paris, France 
Area:
Theoretical Chemistry, High-Performance Computing
Website:
https://www.researchgate.net/profile/Louis_Lagardere
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57 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Gresh N, El Hage K, Lagardère L, Brégier F, Godard J, Piquemal JP, Perrée-Fauvet M, Sol V. Enforcing Local DNA Kinks by Sequence-Selective Trisintercalating Oligopeptides of a Tricationic Porphyrin: A Polarizable Molecular Dynamics Study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. e202300776. PMID 38088522 DOI: 10.1002/cphc.202300776  0.628
2023 Plé T, Lagardère L, Piquemal JP. Force-field-enhanced neural network interactions: from local equivariant embedding to atom-in-molecule properties and long-range effects. Chemical Science. 14: 12554-12569. PMID 38020379 DOI: 10.1039/d3sc02581k  0.83
2023 Poier PP, Lagardère L, Piquemal JP. Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm. The Journal of Chemical Physics. 159. PMID 37861116 DOI: 10.1063/5.0166476  0.785
2023 Jaffrelot Inizan T, Plé T, Adjoua O, Ren P, Gökcan H, Isayev O, Lagardère L, Piquemal JP. Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects. Chemical Science. 14: 5438-5452. PMID 37234902 DOI: 10.1039/d2sc04815a  0.826
2023 Chollet I, Lagardère L, Piquemal JP. ANKH: A Generalized () Interpolated Ewald Strategy for Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. PMID 37134146 DOI: 10.1021/acs.jctc.3c00015  0.824
2023 Plé T, Mauger N, Adjoua O, Inizan TJ, Lagardère L, Huppert S, Piquemal JP. Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials. Journal of Chemical Theory and Computation. 19: 1432-1445. PMID 36856658 DOI: 10.1021/acs.jctc.2c01233  0.819
2023 Poier PP, Adjoua O, Lagardère L, Piquemal JP. Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory. The Journal of Physical Chemistry Letters. 14: 1609-1617. PMID 36749715 DOI: 10.1021/acs.jpclett.2c03722  0.794
2022 Mauger N, Plé T, Lagardère L, Huppert S, Piquemal JP. Improving Condensed-Phase Water Dynamics with Explicit Nuclear Quantum Effects: The Polarizable Q-AMOEBA Force Field. The Journal of Physical Chemistry. B. PMID 36270033 DOI: 10.1021/acs.jpcb.2c04454  0.812
2022 El Hage K, Ribaudo G, Lagardère L, Ongaro A, Kahn PH, Demange L, Piquemal JP, Zagotto G, Gresh N. Targeting the Major Groove of the Palindromic d(GGCGCC) Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators. Journal of Chemical Information and Modeling. PMID 35895094 DOI: 10.1021/acs.jcim.2c00337  0.616
2022 Naseem-Khan S, Lagardère L, Narth C, Cisneros GA, Ren P, Gresh N, Piquemal JP. Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. PMID 35575306 DOI: 10.1021/acs.jctc.2c00029  0.828
2022 Poier PP, Jaffrelot Inizan T, Adjoua O, Lagardère L, Piquemal JP. Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory. The Journal of Physical Chemistry Letters. 4381-4388. PMID 35544748 DOI: 10.1021/acs.jpclett.2c00936  0.794
2022 El Khoury L, Jing Z, Cuzzolin A, Deplano A, Loco D, Sattarov B, Hédin F, Wendeborn S, Ho C, El Ahdab D, Jaffrelot Inizan T, Sturlese M, Sosic A, Volpiana M, Lugato A, et al. Computationally driven discovery of SARS-CoV-2 M inhibitors: from design to experimental validation. Chemical Science. 13: 3674-3687. PMID 35432906 DOI: 10.1039/d1sc05892d  0.812
2022 Poier PP, Lagardère L, Piquemal JP. Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems. Journal of Chemical Theory and Computation. PMID 35133157 DOI: 10.1021/acs.jctc.1c01291  0.819
2022 Célerse F, Inizan TJ, Lagardère L, Adjoua O, Monmarché P, Miao Y, Derat E, Piquemal JP. 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. PMID 35080892 DOI: 10.1021/acs.jctc.1c01024  0.827
2021 Mauger N, Plé T, Lagardère L, Bonella S, Mangaud É, Piquemal JP, Huppert S. Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath. The Journal of Physical Chemistry Letters. 8285-8291. PMID 34427440 DOI: 10.1021/acs.jpclett.1c01722  0.806
2021 El Ahdab D, Lagardère L, Inizan TJ, Célerse F, Liu C, Adjoua O, Jolly LH, Gresh N, Hobaika Z, Ren P, Maroun RG, Piquemal JP. 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. 6218-6226. PMID 34196568 DOI: 10.1021/acs.jpclett.1c01460  0.795
2021 Jaffrelot Inizan T, Célerse F, Adjoua O, El Ahdab D, Jolly LH, Liu C, Ren P, Montes M, Lagarde N, Lagardère L, Monmarché P, Piquemal JP. High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling. Chemical Science. 12: 4889-4907. PMID 34168762 DOI: 10.1039/d1sc00145k  0.816
2021 Loco D, Lagardère L, Adjoua O, Piquemal JP. Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity. Accounts of Chemical Research. PMID 33961401 DOI: 10.1021/acs.accounts.0c00662  0.84
2021 Célerse F, Lagardère L, Derat E, Piquemal JP. 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. PMID 33908765 DOI: 10.1021/acs.jctc.1c00405  0.827
2021 Corrigan RA, Qi G, Thiel AC, Lynn JR, Walker BD, Casavant TL, Lagardere L, Piquemal JP, Ponder JW, Ren P, Schnieders MJ. Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field. Journal of Chemical Theory and Computation. PMID 33769814 DOI: 10.1021/acs.jctc.0c01286  0.612
2021 Adjoua O, Lagardère L, Jolly LH, Durocher A, Very T, Dupays I, Wang Z, Inizan TJ, Célerse F, Ren P, Ponder JW, Piquemal JP. 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. PMID 33755446 DOI: 10.1021/acs.jctc.0c01164  0.836
2020 Adjoua O, Lagardère L, Jolly LH, Durocher A, Very T, Dupays I, Wang Z, Inizan TJ, Célerse F, Ren P, Ponder JW, Piquemal JP. Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems. Arxiv. PMID 33173801  0.834
2020 Monmarché P, Weisman J, Lagardère L, Piquemal JP. Velocity jump processes: An alternative to multi-timestep methods for faster and accurate molecular dynamics simulations. The Journal of Chemical Physics. 153: 024101. PMID 32668932 DOI: 10.1063/5.0005060  0.672
2020 El Khoury L, Célerse F, Lagardère L, Jolly LH, Derat E, Hobaika Z, Maroun RG, Ren P, Bouaziz S, Gresh N, Piquemal JP. Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations. Journal of Chemical Theory and Computation. PMID 32178519 DOI: 10.1021/Acs.Jctc.9B01204  0.802
2019 Loco D, Lagardère L, Cisneros GA, Scalmani G, Frisch M, Lipparini F, Mennucci B, Piquemal JP. Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings. Chemical Science. 10: 7200-7211. PMID 31588288 DOI: 10.1039/C9Sc01745C  0.845
2019 Poier PP, Lagardère L, Piquemal JP, Jensen F. 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: 6213-6224. PMID 31557014 DOI: 10.1021/Acs.Jctc.9B00721  0.834
2019 Célerse F, Lagardère L, Derat E, Piquemal JP. 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: 3694-3709. PMID 31059250 DOI: 10.1021/Acs.Jctc.9B00199  0.855
2019 Lagardère L, Aviat F, Piquemal JP. Pushing the Limits of Multiple-Time-Step Strategies for Polarizable Point Dipole Molecular Dynamics. The Journal of Physical Chemistry Letters. 10: 2593-2599. PMID 31050904 DOI: 10.1021/Acs.Jpclett.9B00901  0.83
2019 Jolly L, Duran A, Lagardère L, Ponder JW, Ren P, Piquemal J. Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0] Living Journal of Computational Molecular Science. 1. DOI: 10.33011/Livecoms.1.2.10409  0.629
2018 Stamm B, Lagardère L, Polack É, Maday Y, Piquemal JP. A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms. The Journal of Chemical Physics. 149: 124103. PMID 30278683 DOI: 10.1063/1.5044541  0.588
2018 Rackers JA, Wang Z, Lu C, Laury ML, Lagardère L, Schnieders MJ, Piquemal JP, Ren P, Ponder JW. Tinker 8: Software Tools for Molecular Design. Journal of Chemical Theory and Computation. 14: 5273-5289. PMID 30176213 DOI: 10.1021/Acs.Jctc.8B00529  0.641
2018 Lagardère L, Jolly LH, Lipparini F, Aviat F, Stamm B, Jing ZF, Harger M, Torabifard H, Cisneros GA, Schnieders MJ, Gresh N, Maday Y, Ren PY, Ponder JW, Piquemal JP. 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: 956-972. PMID 29732110 DOI: 10.1039/C7Sc04531J  0.851
2018 Wu X, Clavaguera C, Lagardère L, Piquemal JP, de la Lande A. AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms. Journal of Chemical Theory and Computation. 14: 2705-2720. PMID 29630819 DOI: 10.1021/Acs.Jctc.7B01128  0.663
2018 Stamm B, Lagardère L, Scalmani G, Gatto P, Cancès E, Piquemal J, Maday Y, Mennucci B, Lipparini F. 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 International Journal of Quantum Chemistry. 119: e25669. DOI: 10.1002/Qua.25669  0.67
2017 Aviat F, Lagardère L, Piquemal JP. 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: 161724. PMID 29096518 DOI: 10.1063/1.4985911  0.842
2017 Loco D, Lagardère L, Caprasecca S, Lipparini F, Mennucci B, Piquemal JP. Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding. Journal of Chemical Theory and Computation. 13: 4025-4033. PMID 28759205 DOI: 10.1021/Acs.Jctc.7B00572  0.848
2017 Harger M, Li D, Wang Z, Dalby K, Lagardère L, Piquemal JP, Ponder J, Ren P. Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs. Journal of Computational Chemistry. 38: 2047-2055. PMID 28600826 DOI: 10.1002/Jcc.24853  0.628
2017 Gresh N, Naseem-Khan S, Lagardère L, Piquemal JP, Sponer JE, Sponer J. 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: 3997-4014. PMID 28363025 DOI: 10.1021/Acs.Jpcb.7B01836  0.807
2017 Aviat F, Levitt A, Stamm B, Maday Y, Ren P, Ponder JW, Lagardère L, Piquemal JP. 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: 180-190. PMID 28068773 DOI: 10.1021/Acs.Jctc.6B00981  0.81
2016 Loco D, Polack É, Caprasecca S, Lagardère L, Lipparini F, Piquemal JP, Mennucci B. A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations. Journal of Chemical Theory and Computation. 12: 3654-61. PMID 27340904 DOI: 10.1021/Acs.Jctc.6B00385  0.804
2016 Narth C, Lagardère L, Polack É, Gresh N, Wang Q, Bell DR, Rackers JA, Ponder JW, Ren PY, Piquemal JP. Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. Journal of Computational Chemistry. 37: 494-506. PMID 26814845 DOI: 10.1002/Jcc.24257  0.826
2016 Kratz EG, Walker AR, Lagardère L, Lipparini F, Piquemal JP, Andrés Cisneros G. LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields. Journal of Computational Chemistry. 37: 1019-29. PMID 26781073 DOI: 10.1002/Jcc.24295  0.77
2015 Caprasecca S, Jurinovich S, Lagardère L, Stamm B, Lipparini F. Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding. Journal of Chemical Theory and Computation. 11: 694-704. PMID 26579603 DOI: 10.1021/Ct501087M  0.704
2015 Lagardère L, Lipparini F, Polack É, Stamm B, Cancès É, Schnieders M, Ren P, Maday Y, Piquemal JP. Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald. Journal of Chemical Theory and Computation. 11: 2589-99. PMID 26575557 DOI: 10.1021/Acs.Jctc.5B00171  0.796
2015 Lipparini F, Lagardère L, Raynaud C, Stamm B, Cancès E, Mennucci B, Schnieders M, Ren P, Maday Y, Piquemal JP. Polarizable molecular dynamics in a polarizable continuum solvent. Journal of Chemical Theory and Computation. 11: 623-34. PMID 26516318 DOI: 10.1021/Ct500998Q  0.789
2015 Wang Q, Rackers JA, He C, Qi R, Narth C, Lagardere L, Gresh N, Ponder JW, Piquemal JP, Ren P. General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field. Journal of Chemical Theory and Computation. 11: 2609-2618. PMID 26413036 DOI: 10.1021/Acs.Jctc.5B00267  0.835
2015 Caprasecca S, Jurinovich S, Lagardère L, Stamm B, Lipparini F. Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding Journal of Chemical Theory and Computation. 11: 694-704. DOI: 10.1021/ct501087m  0.572
2015 Lipparini F, Lagardère L, Raynaud C, Stamm B, Cancès E, Mennucci B, Schnieders M, Ren P, Maday Y, Piquemal JP. Polarizable molecular dynamics in a polarizable continuum solvent Journal of Chemical Theory and Computation. 11: 623-634. DOI: 10.1021/ct500998q  0.719
2015 Wang Q, Rackers JA, He C, Qi R, Narth C, Lagardere L, Gresh N, Ponder JW, Piquemal JP, Ren P. General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field Journal of Chemical Theory and Computation. 11: 2609-2618. DOI: 10.1021/acs.jctc.5b00267  0.819
2015 Lagardère L, Lipparini F, Polack É, Stamm B, Cancès É, Schnieders M, Ren P, Maday Y, Piquemal JP. Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald Journal of Chemical Theory and Computation. 11: 2589-2599. DOI: 10.1021/acs.jctc.5b00171  0.726
2015 Gresh N, Chaudret R, David P, Hage KE, Narth C, Goldwaser E, Lagardère L, De Courcy B, Lipparini F, Piquemal JP. Addressing the issues of non-isotropy and non-additivity in the development of quantum chemistry-grounded polarizable molecular mechanics Quantum Modeling of Complex Molecular Systems. 1-49. DOI: 10.1007/978-3-319-21626-3_1  0.769
2014 Lagardère L, Lipparini F, Polack É, Stamm B, Cancès É, Schnieders M, Ren P, Maday Y, Piquemal JP. Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald. Journal of Chemical Theory and Computation. 10: 1638-1651. PMID 26512230 DOI: 10.1021/Ct401096T  0.796
2014 Lipparini F, Lagardère L, Scalmani G, Stamm B, Cancès E, Maday Y, Piquemal JP, Frisch MJ, Mennucci B. Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach. The Journal of Physical Chemistry Letters. 5: 953-8. PMID 26270973 DOI: 10.1021/Jz5002506  0.756
2014 Lipparini F, Scalmani G, Lagardère L, Stamm B, Cancès E, Maday Y, Piquemal JP, Frisch MJ, Mennucci B. Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy. The Journal of Chemical Physics. 141: 184108. PMID 25399133 DOI: 10.1063/1.4901304  0.756
2014 Chaudret R, Gresh N, Narth C, Lagardère L, Darden TA, Cisneros GA, Piquemal JP. 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. The Journal of Physical Chemistry. A. 118: 7598-612. PMID 24878003 DOI: 10.1021/Jp5051657  0.815
2014 Lipparini F, Lagardère L, Scalmani G, Stamm B, Cancès E, Maday Y, Piquemal JP, Frisch MJ, Mennucci B. Quantum calculations in solution for large to very large molecules: A new linear scaling QM/continuum approach Journal of Physical Chemistry Letters. 5: 953-958. DOI: 10.1021/jz5002506  0.708
2014 Lipparini F, Lagardère L, Stamm B, Cancès E, Schnieders M, Ren P, Maday Y, Piquemal JP. Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: I. Toward massively parallel direct space computations Journal of Chemical Theory and Computation. 10: 1638-1651. DOI: 10.1021/ct401096t  0.738
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