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Inria, the French national research institute for the digital sciences | Villers les Nancy, Lorraine | France | about 2 months ago
complexes. The successful candidate will develop novel graph neural network (GNN) architectures to learn dynamic information from molecular dynamics (MD) simulations of protein-protein and protein-nucleic
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SD- 26053 PHD IN ULTRA-FAST MACHINE-LEARNING INTERATOMIC POTENTIALS FOR NANOINDENTATION OF TIC MA...
dynamics (MD) simulations of different materials families composed of Ti and C. Titanium carbides, for example, exhibit exceptional hardness, high melting point, wear and abrasion resistance, and many other
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(Machine Learning Force Fields, ML-FF) to simulate gas-phase fragmentation processes via molecular dynamics. Design and maintain a project-focused results database (schema, metadata, upload/retrieval scripts
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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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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