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carried using explicit water molecules relying on molecular dynamics (thermodynamic integration and/or metadynamics). The screening for improved catalysts compared to the state-of-the-art (Pt-Ru) will start
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be done via computer simulations, including Monte Carlo and molecular dynamics, combined with the use of statistical mechanics to predict e.g. phase transitions, nucleation rates, etc. The work will be
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with dynamic covalent bonds to enhance matrix stability while preserving its capacity for remodeling. These biomimetic hydrogels will simulate pathological conditions such as those seen in diabetes and
Searches related to molecular dynamics simulation
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