Piquemal JP - Search Results

1

Dynamic pre-structuration of lipid nanodomain-segregating remorin proteins.

Xu Z, Schahl A, Jolivet MD, Legrand A, Grélard A, Berbon M, Morvan E, Lagardere L, Piquemal JP, Loquet A, Germain V, Chavent M, Mongrand S, Habenstein B. Xu Z, et al. Among authors: piquemal jp. Commun Biol. 2024 Dec 5;7(1):1620. doi: 10.1038/s42003-024-07330-y. Commun Biol. 2024. PMID: 39639105 Free PMC article.

2

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

Mauger N, Plé T, Lagardère L, Huppert S, Piquemal JP. Mauger N, et al. Among authors: piquemal jp. J Phys Chem B. 2022 Nov 3;126(43):8813-8826. doi: 10.1021/acs.jpcb.2c04454. Epub 2022 Oct 21. J Phys Chem B. 2022. PMID: 36270033

3

Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.

Harger M, Li D, Wang Z, Dalby K, Lagardère L, Piquemal JP, Ponder J, Ren P. Harger M, et al. Among authors: piquemal jp. J Comput Chem. 2017 Sep 5;38(23):2047-2055. doi: 10.1002/jcc.24853. Epub 2017 Jun 10. J Comput Chem. 2017. PMID: 28600826 Free PMC article.

4

The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces.

Aviat F, Lagardère L, Piquemal JP. Aviat F, et al. Among authors: piquemal jp. J Chem Phys. 2017 Oct 28;147(16):161724. doi: 10.1063/1.4985911. J Chem Phys. 2017. PMID: 29096518

5

O (N)

Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems.

Poier PP, Lagardère L, Piquemal JP. Poier PP, et al. Among authors: piquemal jp. J Chem Theory Comput. 2022 Mar 8;18(3):1633-1645. doi: 10.1021/acs.jctc.1c01291. Epub 2022 Feb 8. J Chem Theory Comput. 2022. PMID: 35133157

6

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

Naseem-Khan S, Lagardère L, Narth C, Cisneros GA, Ren P, Gresh N, Piquemal JP. Naseem-Khan S, et al. Among authors: piquemal jp. J Chem Theory Comput. 2022 Jun 14;18(6):3607-3621. doi: 10.1021/acs.jctc.2c00029. Epub 2022 May 16. J Chem Theory Comput. 2022. PMID: 35575306 Free PMC article.

7

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

Chollet I, Lagardère L, Piquemal JP. Chollet I, et al. Among authors: piquemal jp. J Chem Theory Comput. 2023 May 23;19(10):2887-2905. doi: 10.1021/acs.jctc.3c00015. Epub 2023 May 3. J Chem Theory Comput. 2023. PMID: 37134146

8

Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm.

Poier PP, Lagardère L, Piquemal JP. Poier PP, et al. Among authors: piquemal jp. J Chem Phys. 2023 Oct 21;159(15):154109. doi: 10.1063/5.0166476. J Chem Phys. 2023. PMID: 37861116

9

Force-field-enhanced neural network interactions: from local equivariant embedding to atom-in-molecule properties and long-range effects.

Plé T, Lagardère L, Piquemal JP. Plé T, et al. Among authors: piquemal jp. Chem Sci. 2023 Oct 3;14(44):12554-12569. doi: 10.1039/d3sc02581k. eCollection 2023 Nov 15. Chem Sci. 2023. PMID: 38020379 Free PMC article.

10

FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials.

Plé T, Adjoua O, Lagardère L, Piquemal JP. Plé T, et al. Among authors: piquemal jp. J Chem Phys. 2024 Jul 28;161(4):042502. doi: 10.1063/5.0217688. J Chem Phys. 2024. PMID: 39051830

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