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, the primary unit of chromatin, using classical all-atom molecular dynamics simulations. The nucleosome is composed of a double-stranded DNA fragment wrapped around a protein core consisting of eight histones
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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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. 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
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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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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
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millifluidic environments by investigating the influence of select biopolymers and medium formulations on bacterial and nutrient transport. Fluidic layers will be designed to simulate relevant sediment grain
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combine density functional theory (DFT), molecular simulations, and machine-learning force field (ML-FF) development to uncover the factors controlling NHC–surface interactions and to model realistic
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entanglement. - Theoretical and Analytical Studies: Conduct theoretical and numerical analyses of superradiant molecular ensemble models, with thorough documentation of processes and results. - Simulation Code
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together unique expertise in combustion and laboratory astrophysics to exploit original flames, efficiently produce large molecular systems in the gas phase from the soot nucleation zone, and study their
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, while preserving ultimate precision in single-molecule localization and access to key photophysical parameters (fluorescence lifetime, brightness, molecular dynamics). This approach paves the way toward