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for the simulation of non-adiabatic exciton transfer dynamics in light-harvesting complexes. The research will use a combination of quantum and molecular dynamics simulations, electronic structure calculations, and
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apply ultra-fast machine-learning interatomic potentials (UFPs, Xie et al., npj Comput. Mater., 2023, 10.1038/s41524-023-01092-7 ) for long, multi-million-atom molecular dynamics (MD) simulations
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prerequisite (i.e., familiarity with linux, bash, conda, python). Experience in molecular dynamics simulation, protein chemistry or phylogenetics would be major assets. An interest in developing wet lab skills
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simulations, design and conduct experiments, and analyze multimodal data streams in a continuous, real-time loop with minimal human intervention (https://www.nature.com/articles/s41524-024-01423-2 , https
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modeling and simulation for catalysis and energy applications, and 2) high throughput materials invention and development for extreme environments are of particular interest. Some areas of emphasis include
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simulations Enhanced sampling Molecular Dynamics simulations Your Profile The ideal applicant has a strong background in bioinformatics or computational chemistry, as well as data analysis and solid
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advances generative models, molecular simulations, and molecular design pipelines to meet pressing challenges in data-driven molecular sciences. The environment is highly collaborative, bringing together
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measure their mechanical, adhesive and frictional properties. By combining these data with classical molecular dynamics simulations and a molecular-scale approach to the thermodynamics of molecular
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, developing molecular models of electrolytes based on polymers, LiFSI salt, and ionic liquids, in contact with active material surfaces. Simulations will be carried out in confined geometries representative
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by protein trapping experiments. Model and simulate nanopore-FET devices. Process and analyse the sensing signals from the devices; model the protein dynamics. The work duties can also include teaching