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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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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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, 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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theoretical models and numerical tools (master equations, quantum trajectory simulations) to investigate coupling regimes, dynamical phase transitions, and the effects of collective dissipation on coherence and
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optimization code used, particularly for automated transition state searches. • Perform molecular dynamics simulations to estimate thermodynamic/macroscopic properties. IPREM brings together over 300 staff
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with surface science. Experience with molecular dynamics simulations and at least basic knowledge of machine-learning approaches for atomistic modeling are highly desirable. Skills in Python and
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Polymers using a combination of quantum and force field-based simulations that will be further integrated into a force field-based Molecular Dynamics (MD) approaches to assess the permeability and
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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
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performing atomistic simulations with Density Functional Theory and Molecular Dynamics. Data analysis and coarse graining in order to provide parametrisations for upper scale models (Kinetic Monte Carlo and