Zobrazeno 1 - 10
of 627
pro vyhledávání: '"P, Plé"'
Publikováno v:
Journal of Chemical Physics, 2024, 161, 042502
Neural network interatomic potentials (NNPs) have recently proven to be powerful tools to accurately model complex molecular systems while bypassing the high numerical cost of ab-initio molecular dynamics simulations. In recent years, numerous advanc
Externí odkaz:
http://arxiv.org/abs/2405.01491
Publikováno v:
Chemical Science, 2023, 14, 12554-12569
We introduce FENNIX (Force-Field-Enhanced Neural Network InteraXions), a hybrid approach between machine-learning and force-fields. We leverage state-of-the-art equivariant neural networks to predict local energy contributions and multiple atom-in-mo
Externí odkaz:
http://arxiv.org/abs/2301.08734
Autor:
Plé, Thomas, Mauger, Nastasia, Adjoua, Olivier, Jaffrelot-Inizan, Théo, Lagardère, Louis, Huppert, Simon, Piquemal, Jean-Philip
Publikováno v:
J. Chem. Theory Comput., 2023
We report the implementation of a multi-CPU and multi-GPU massively parallel platform dedicated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP molecular dynamics (MD) package. The platform, denoted Quantum-HP, exploits t
Externí odkaz:
http://arxiv.org/abs/2212.03137
Autor:
Inizan, Théo Jaffrelot, Plé, Thomas, Adjoua, Olivier, Ren, Pengyu, Gökcan, Hattice, Isayev, Olexandr, Lagardère, Louis, Piquemal, Jean-Philip
Publikováno v:
Chemical Science, 2023
Deep-HP is a scalable extension of the \TinkerHP\ 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 magnitude offering access to n
Externí odkaz:
http://arxiv.org/abs/2207.14276
Publikováno v:
J. Phys. Chem. B, 2022, 126, 43, 8813-8826
We introduce a new parametrization of the AMOEBA polarizable force field for water denoted Q-AMOEBA, for use in simulations that explicitly account for nuclear quantum effects (NQEs). This study is made possible thanks to the recently introduced adap
Externí odkaz:
http://arxiv.org/abs/2206.13430
Autor:
Justine Devulder, Mathieu Barrier, Julie Carrard, Latiffa Amniai, Coline Plé, Philippe Marquillies, Valérie Ledroit, Bernhard Ryffel, Anne Tsicopoulos, Patricia de Nadai, Catherine Duez
Publikováno v:
International Journal of Molecular Sciences, Vol 25, Iss 17, p 9606 (2024)
Asthma is a chronic lung disease with persistent airway inflammation, bronchial hyper-reactivity, mucus overproduction, and airway remodeling. Antagonizing T2 responses by triggering the immune system with microbial components such as Toll-like recep
Externí odkaz:
https://doaj.org/article/bf090de47b0147439a2ca1ae386a1d38
Publikováno v:
Journal of Business Models, Vol 12, Iss 1 (2024)
Purpose Artificial Intelligence (AI) and the more recent generative technologies are disrupting many activities related to strategy and operations within organizations. Business model design is no exception. We define business model design as an iter
Externí odkaz:
https://doaj.org/article/494c2bdf1f8142d4b4d627897291ddb7
Autor:
Mauger, Nastasia, Plé, Thomas, Lagardère, Louis, Bonella, Sara, Mangaud, Etienne, Piquemal, Jean-Philip, Huppert, Simon
Publikováno v:
Journal of Physical Chemistry Letters, 2021, 12 (34), 8285-8291
We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQE) in molecular simulations: the adaptive Quantum Thermal Bath (adQTB). In this method, zero point energy is introduced through a g
Externí odkaz:
http://arxiv.org/abs/2102.00289
Akademický článek
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Publikováno v:
Beilstein Journal of Nanotechnology, Vol 14, Iss 1, Pp 95-109 (2023)
The control of microbial proliferation is a constant battle, especially in the medical field where surfaces, equipment, and textiles need to be cleaned on a daily basis. Silver nanoparticles (AgNPs) possess well-documented antimicrobial properties an
Externí odkaz:
https://doaj.org/article/bab454776e8a442ea8c81eee7a4659c5