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molecular dynamics simulations across multiple resolutions, most likely from the atomistic to the coarse grained level, using a variety of force fields and computational methods. Run large-scale simulations
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. Our group combines state-of-the-art methods in experimental ultrafast spectroscopy and molecular dynamics simulations: We develop and apply novel ultrafast spectroscopic methods aimed at uncovering how
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valued. · Knowledge of chemical reactions and how to model them through computer simulations is highly valued. · Knowledge of classical molecular dynamics, including Machine Learning Interatomic Potentials
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build using molecular dynamics, the MACE foundation models and density functional theory. Main Tasks and responsibilities: AI4LSQUANT aims to accelerate quantum modelling by learning fast, accurate
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synthesis of molecules with biological activity, with the aim to reinforce the Molecular Medicine strategic programs of ICIQ. Responsibilities Conduct docking simulations on biological targets of interest