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Your Job: The overarching goal is to implement a code for multiscale quantum mechanics / molecular mechanics (QM/MM) molecular dynamics simulations using a Quantum Centric Supercomputing (QSC
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mechanics (QM / MM) molecular dynamics simulations using a Quantum Centric Supercomputing (QSC) approach [1,2] for the QM problem. This will be integrated within the in-house MiMiC framework [3] and applied
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during downstream processing. Theoretical investigation of molecule stability during DSP, using molecular interaction simulations such as e.g. Molecular dynamics (MD). Combination of PAT and data driven
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, carbohydrate-active enzymes, polymer chemistry, spectroscopic methods, material science, 3D-printing, statistical physics and molecular dynamic simulations, formulation technologies. Excellent communication
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time-scales: ab initio methods for the description of reaction processes, for the determination of electrochemical stabilities and for the optimisation of force fields; molecular dynamics simulations