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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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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 | 16 days ago
(graph neural networks and transformers) The objective is to learn conformational heterogeneity directly from molecular dynamics simulations and to identify and predict allosteric communication pathways
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program Metavers, this project aims at conducting a theoretical study by numerical simulation of an ensemble of electrophilic aromatic substitution reactions activated by superacids, which will also be
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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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. 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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project, as well as analysing the results to quantify the sources of changes in various dynamic phenomena. An observation simulator (e.g. lidar) will be set up to study the detectability of very weak
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significant impact, both on the flow and on the reflection of acoustic waves at the ground. Predicting wind turbine noise therefore relies on numerical simulations. Numerous numerical methods have been
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complemented by direct numerical simulations performed in collaboration with partners in Buenos Aires using the DNS code Ghost, allowing detailed access to the coupled particle–flow dynamics. The expected
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simulations. Two complementary strategies will be employed: structure-based virtual screening (docking simulations + molecular dynamics) and ligand-based virtual screening (machine learning models). We have