Zobrazeno 1 - 10
of 27
pro vyhledávání: '"Thomas Plé"'
Publikováno v:
Applied Sciences, Vol 12, Iss 9, p 4756 (2022)
This paper reviews methods that aim at simulating nuclear quantum effects (NQEs) using generalized thermal baths. Generalized (or quantum) baths simulate statistical quantum features, and in particular zero-point energy effects, through non-Markovian
Externí odkaz:
https://doaj.org/article/0f74304464e949e497997c45709028e8
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⟩
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
https://hal.science/hal-03738403
Publikováno v:
Journal of Physical Chemistry B
Journal of Physical Chemistry B, 2022, ⟨10.1021/acs.jpcb.2c04454⟩
Journal of Physical Chemistry B, 2022, ⟨10.1021/acs.jpcb.2c04454⟩
International audience; 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
Autor:
Thomas Plé, Nastasia Mauger, Olivier Adjoua, Théo Jaffrelot Inizan, Louis Lagardère, Simon Huppert, Jean-Philip Piquemal
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2023, ⟨10.1021/acs.jctc.2c01233⟩
Journal of Chemical Theory and Computation, 2023, ⟨10.1021/acs.jctc.2c01233⟩
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:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ab761d06976e5b1f44ee4c592521672
Autor:
Sara Bonella, Simon Huppert, Etienne Mangaud, Jean-Philip Piquemal, Louis Lagardère, Thomas Plé, Nastasia Mauger
Publikováno v:
Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 2021, ⟨10.1021/acs.jpclett.1c01722⟩
Journal of Physical Chemistry Letters, American Chemical Society, 2021, ⟨10.1021/acs.jpclett.1c01722⟩
Journal of Physical Chemistry Letters, 2021, ⟨10.1021/acs.jpclett.1c01722⟩
Journal of Physical Chemistry Letters, American Chemical Society, 2021, ⟨10.1021/acs.jpclett.1c01722⟩
International audience; 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 i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::85dd6ac894889f15412a9d01539f1ae4
http://arxiv.org/abs/2102.00289
http://arxiv.org/abs/2102.00289
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (10), pp.104108. ⟨10.1063/5.0056824⟩
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (10), pp.104108. ⟨10.1063/5.0056824⟩
The performance of different approximate algorithms for computing anharmonic features in vibrational spectra is analyzed and compared on model and more realistic systems that present relevant nuclear quantum effects. The methods considered combine ap
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a0adc96060d6e265bd4a7ed78827bc9b
https://hal.sorbonne-universite.fr/hal-03356141
https://hal.sorbonne-universite.fr/hal-03356141
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2019, 151 (11), pp.114114. ⟨10.1063/1.5099246⟩
The Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2019, 151 (11), pp.114114. ⟨10.1063/1.5099246⟩
The Journal of Chemical Physics
International audience; The Wigner thermal density is a function of considerable interest in the area of approximate (linearized or semiclassical) quantum dynamics where it is employed to generate initial conditions for the propagation of appropriate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::67b8030e0c53f1f68790e8aeee32a4aa
https://hal.sorbonne-universite.fr/hal-02298223/document
https://hal.sorbonne-universite.fr/hal-02298223/document
Autor:
Kristina Herzog, Florian Schepper, Thomas Pletschko, Jessy Herrmann, Mihaela Budich, Holger Christiansen, Meinolf Suttorp, Julia Martini
Publikováno v:
BMC Psychology, Vol 11, Iss 1, Pp 1-12 (2023)
Abstract Background This study examines the role of illness perceptions and fear of progression (FoP) in paediatric cancer patients and their parents for patient’s health-related quality of life (HRQoL), controlling for sociodemographic and medical
Externí odkaz:
https://doaj.org/article/e65b4bacbde640d98b0019951919fdda
Autor:
Charlotte Carton, D. Gareth Evans, Ignacio Blanco, Reinhard E. Friedrich, Rosalie E. Ferner, Said Farschtschi, Hector Salvador, Amedeo A. Azizi, Victor Mautner, Claas Röhl, Sirkku Peltonen, Stavros Stivaros, Eric Legius, Rianne Oostenbrink, Joan Brunet, Frank Van Calenbergh, Catherine Cassiman, Thomas Czech, María José Gavarrete de León, Henk Giele, Susie Henley, Conxi Lazaro, Vera Lipkovskaya, Eamonn R. Maher, Vanessa Martin, Irene Mathijssen, Enrico Opocher, Ana Elisabete Pires, Thomas Pletschko, Eirene Poupaki, Vita Ridola, Andre Rietman, Thorsten Rosenbaum, Alastair Santhouse, Astrid Sehested, Ian Simmons, Walter Taal, Anja Wagner
Publikováno v:
EClinicalMedicine, Vol 56, Iss , Pp 101818- (2023)
Summary: Background: Neurofibromatosis type 1 (NF1) is a multisystem genetic disorder, predisposing development of benign and malignant tumours. Given the oncogenic potential, long-term surveillance is important in patients with NF1. Proposals for NF
Externí odkaz:
https://doaj.org/article/413a0a790cef49bea14006073668941d
Autor:
Albert Topf, Thomas Pleininger, Lukas J. Motloch, Moritz Mirna, Kristen Kopp, Michael Lichtenauer, Uta C. Hoppe, Hermann Salmhofer
Publikováno v:
Archives of Endocrinology and Metabolism, Vol 65, Iss 5, Pp 664-668 (2021)
SUMMARY Treatment-refractory hypothyroidism is a common clinical finding. Substantial causes include poor compliance and intake failure as well as gastrointestinal diseases, such as inflammatory bowel disease and short bowel syndromes. Increasing ora
Externí odkaz:
https://doaj.org/article/8b6c28719c7f4d54a650f2094dbe80ea