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detection by mass spectrometry, by combining molecular dynamics simulations and experiments (Figure 1).1-5 The present PhD thesis will investigate the effects of additional specific ions in fluid samples
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Inria, the French national research institute for the digital sciences | Villers les Nancy, Lorraine | France | 18 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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and molecular function. The project will build on the MDSPACE image analysis software [2], and its application to characterising VCP/p97 dynamics [3], to analyse cryo‑electron microscopy (cryo-EM
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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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. 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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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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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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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