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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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, tomographic reconstruction, or related inverse problems in imaging. Familiarity with molecular dynamics simulations (e.g., OpenMM, LAMMPS) and/or synthetic data generation for training ML models. Experience
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of molecular systems have until now only been studied with highly abstracted models. A more detailed modeling approach, inspired on the engineering-type approaches used in molecular systems biology, is needed
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have until now only been studied with highly abstracted models. A more detailed modeling approach, inspired on the engineering-type approaches used in molecular systems biology, is needed to get
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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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Inria, the French national research institute for the digital sciences | Villers les Nancy, Lorraine | France | 11 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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(experience with molecular dynamics, DFT, or machine learning) or a robust experimental background (crystallization, X-ray diffraction, spectroscopy). You are driven by the challenge of solving complex "real
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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