Výsledky vyhledávání

Lambda-ABF: Simplified, Accurate and Cost-effective Alchemical Free Energy Computations

Autor: Lagardère, Louis, Maurin, Lise, Adjoua, Olivier, Hage, Krystel El, Monmarché, Pierre, Piquemal, Jean-Philip, Hénin, Jérôme

We introduce an efficient and robust method to compute alchemical free energy differences, resulting from the application of multiple walker Adaptive Biasing Force (ABF) in conjunction with strongly damped Langevin $\lambda$-dynamics. Unbiased alchem

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62feb03ec0e2b72081cba62284a93db1
https://hal.science/hal-04162777

Zobrazit plný text záznamu

Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including Long-range Effects

Autor: Théo Jaffrelot Inizan, Thomas Plé, Olivier Adjoua, Pengyu Ren, Hatice Gökcan, Olexandr Isayev, Louis Lagardère, Jean-Philip Piquemal

Publikováno v: Chemical Science
Chemical Science, 2023, ⟨10.1039/D2SC04815A⟩

International audience; Deep-HP is a scalable extension of the Tinker-HP multi-GPUs molecular dynamics (MD) package enabling the use of Pytorch/TensorFlow Deep Neural Networks (DNNs) models. Deep-HP increases DNNs MD capabilities by orders of magnitu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3204c37f45afbf96b891d166d560cc0
https://hal.science/hal-03738403

Zobrazit plný text záznamu

Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory

Autor: Pier Paolo Poier, Théo Jaffrelot Inizan, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal

Publikováno v: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 2022, 13 (19), pp.4381-4388. ⟨10.1021/acs.jpclett.2c00936⟩

International audience; Using a Deep Neuronal Network model (DNN) trained on the large ANI-1 data set of small organic molecules, we propose a transferable density-free many-body dispersion model (DNN-MBD). The DNN strategy bypasses the explicit Hirs

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::175f74cb9826f9aabd221ec4fb84524e

Zobrazit plný text záznamu

Accurate biomolecular simulations account for electronic polarization

Autor: Melcr, Josef, Piquemal, Jean-Philip

Publikováno v: Frontiers in Molecular Biosciences
Frontiers in Molecular Biosciences, 2019, 6, pp.143. ⟨10.3389/fmolb.2019.00143⟩
Frontiers in Molecular Biosciences, Frontiers Media, 2019, 6, pp.143. ⟨10.3389/fmolb.2019.00143⟩

International audience; In this perspective, we discuss where and how accounting for electronic many-body polarization affects the accuracy of classical molecular dynamics simulations of biomolecules.While the effects of electronic polarization are h

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a34a25538b23c7896ce8934d12045498
http://arxiv.org/abs/1909.03732

Zobrazit plný text záznamu

Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0]

Autor: Louis Lagardère, Alejandro Duran, Pengyu Ren, Jean-Philip Piquemal, Jay W. Ponder, Luc-Henri Jolly

Publikováno v: Living Journal of Computational Molecular Science
Living Journal of Computational Molecular Science, University of Colorado Boulder, 2019, 1 (2), ⟨10.33011/livecoms.1.2.10409⟩
Living Journal of Computational Molecular Science, 2019, 1 (2), ⟨10.33011/livecoms.1.2.10409⟩
Living Journal of Computational Molecular Science, University of Colorado Boulder

International audience; This living paper reviews the present High Performance Computing (HPC) capabilities of the Tinker-HP molecular modeling package. We focus here on the reference, double precision, massively parallel molecular dynamics engine pr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eea2b3723d90ebcf5292a9f7bfe4393a
http://arxiv.org/abs/1906.01211

Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání