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l'ENS, within a research environment specialized in soft matter, statistical physics, and fluid dynamics. The project will rely primarily on large-scale molecular dynamics simulations and theoretical
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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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to reduce the cost of clean hydrogen to $1/kg by 2031. The project proposes to address key scientific challenges by using molecular simulations (reactive force fields like ReaxFF and machine learning
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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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, Rouiller I (AUS), Jonic S (FR). MDSPACE: Extracting Continuous Conformational Landscapes from Cryo-EM Single Particle Datasets Using 3D-to-2D Flexible Fitting based on Molecular Dynamics Simulation. J Mol
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. Using all-atom molecular dynamics simulations and enhanced sampling techniques, the project will investigate how S-glutathionylation modulates nucleosome structure and dynamics, alone and in combination