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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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atomistic simulation methods, such as molecular dynamics, density functional theory, and machine-learning force fields, to elucidate the deformation mechanisms activated by external stimuli. The candidate
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atomistic simulations to overcome the limitations of traditional molecular dynamics approaches, which struggle to capture the experimentally relevant size (20–100 nm) and molecular complexity of LNPs. ML
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, protein and lipid chromatography (FPLC, HPTLC), various spectrophotometers (UV-visible, CD, fluorimeters), and computers for molecular dynamics simulation. The IPMC institute includes various state
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Inria, the French national research institute for the digital sciences | Villers les Nancy, Lorraine | France | 29 days 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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(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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. 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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property prediction, modern artificial intelligence methods, molecular dynamics, and interdisciplinary research, this is your chance to be part of an exciting journey at the forefront of science and
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principles molecular dynamics simulations. You will contribute to the development of novel work flows as well as to the training, testing and application of latest neural network methodologies. Applications
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, reaction kinetics and dynamics, and theory/simulation of ultrafast time-resolved experiments. will be a part of the Physical Chemistry section at DTU Chemistry (https://www.kemi.dtu.dk/english/research