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Inria, the French national research institute for the digital sciences | Villers les Nancy, Lorraine | France | 14 days ago
macromolecular dynamics, as well as collaborations with the European MDDB initiative. The candidate will develop new graph transformer architectures to learn conformational heterogeneity from molecular dynamics
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from E. coli using molecular simulations to understand electron transfer between the second heme b and heme d [4]. To this end, we performed molecular dynamics simulations of the protein within a
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systems (LIED, Université Paris Cité), experts in classical atomistic simulations (molecular dynamics and coarse-graining, LMCE, CEA/DAM/DIF), as well as specialists in continuum simulations (finite element
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-EM Single Particle Datasets Using 3D-to-2D Flexible Fitting based on Molecular Dynamics Simulation. J Mol Biol, 2023. 435(9): p. 167951.https://hal.science/hal-03929029 [3] Valimehr, S., et al
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. Through molecular engineering of these hosts, PhOLEDs performance have been significantly increase, with external quantum efficiencies now exceeding 35%. Our group, based at the Institut des Sciences
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Datasets Using 3D-to-2D Flexible Fitting based on Molecular Dynamics Simulation. J Mol Biol. 2023;435:167951. https://hal.science/hal-03929029 [3] Valimehr S, Vuillemot R, Kazemi M, Jonic S, Rouiller I
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at the molecular scale. Grand Canonical Monte Carlo (GCMC) simulations will be performed to predict adsorption isotherms and selectivities. Molecular dynamics simulations will be used to investigate diffusion
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Cryo-EM Single Particle Datasets Using 3D-to-2D Flexible Fitting based on Molecular Dynamics Simulation. J Mol Biol. 2023;435:167951. https://hal.science/hal-03929029 [3] Valimehr S, Vuillemot R, Kazemi
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during sintering (temperature and current fields, resulting stresses, etc.). These fields will then be used as input conditions for Molecular Dynamics simulations in order to observe in situ atomic‑scale
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], which involves four research units across France. The work will be carried out at the ICGM within the Balard building (CNRS campus) in Montpellier. The PhD candidate will be integrated into a dynamic and