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focus on the molecular mechanisms governing liquid–solid interfacial dynamics. Using molecular dynamics simulations combined with theoretical modeling, the project will investigate how confinement
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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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the construction of 3D models of protein complexes inserted in membranes to quantuim chemistry calculations, including classical molecular dynamics simulations. The major points that will be under scrutiny during
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meetings to present and discuss the research outcomes. The HYDROUS project aims to advance green hydrogen production through electrocatalysis by developing novel molecular models to elucidate the fundamental
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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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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
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on simulating nanoalloy structures to create a database for materials characterization. The main tasks include running molecular dynamics and Monte Carlo simulations to model nanoalloys under various
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therapeutic strategies. - DNA-protéines complexes modeling - Molecular dynamics simulations of biomolecules - Enhanced sampling techniques (Steered MD, Gaussian Accelerated MD) - HPC resources use - Scientific
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of configurations generated in silico as well as their thermodynamic, dynamic (phonon), and mechanical properties, and performing DFT/MLIP NpT and NVT molecular dynamics simulations. - Analyzing and exploiting