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electrocatalysts. Main Tasks and responsibilities: The PhD position is framed within the MAIAMI project. The student will work on DFT and molecular dynamics simulations, generating structural and electronic
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learning methodology, electronic structure theory, and molecular dynamics methodology to simulate ultrafast chemical dynamics at surfaces and in materials. Your personal sphere of influence: As a university
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research environment for biophysics. Our group combines molecular dynamics simulations with machine learning techniques to understand how proteins, biomembranes, and small drug-like molecules interact
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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
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fusion and intracellular cargo delivery. Using a combination of coarse-grained molecular dynamics simulations with the Martini force field and complementary biophysical approaches, we will elucidate
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: 10.1038/s41467-023-39181-2 Research area: Computational biophysics, drug delivery, protein design Keywords:Computer simulations, coarse-grained model, molecular dynamics, membrane fusion, fusion protein
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eliminate early signs of cancer. To try to understand the origin of this increased efficiency in mAb–CD16 binding, we have undertaken molecular dynamics calculations. The mission of the recruited researcher
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learning methodology, electronic structure theory, and molecular dynamics methodology to simulate ultrafast chemical dynamics at surfaces and in materials. Your personal sphere of influence: As a university
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properties of phase transitions involving magnetism, elasticity, dielectricity, etc. by applying and developing computational methods such as classical and quantum Monte Carlo simulations, molecular dynamics
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complement and strengthen ongoing research within the department, and how they stand to contribute to its future development. Additional qualifications Previous experiences with molecular dynamics simulations