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Max Planck Institute for Multidisciplinary Sciences, Göttingen | Gottingen, Niedersachsen | Germany | about 4 hours ago
, will determine the structure of such α-Synuclein-lipid complexes by NMR spectroscopy in combination with photo-bleaching for the determination of the stoichiometry of the complexes and molecular dynamics
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this goal, doped-diamond systems will be considered. The thermal stability of selected compounds under operating conditions will be assessed by means of molecular dynamics simulations with Machine Learning
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Tasks and responsibilities: The PhD position is framed within the MAIAMI project. The student will work on DFT and molecular dynamics simulations, generating structural and electronic descriptors
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polymers are macromolecules with one key distinguishing feature: they have no ends. This seemingly trivial fact has significant consequences for molecular conformation, dynamics and material properties
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through molecular dynamics, simulations, and benchmarks Active Learning in Configurational and Chemical Spaces Integrate uncertainty-aware MLFFs into active learning frameworks Explore automated dataset
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simulation techniques, including density functional theory (DFT), molecular dynamics, Monte Carlo methods, and free‑energy perturbation calculations. Develop and implement novel computational methodologies and
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physical parameters, namely the anisotropies and the diffusion coefficients, will be obtained from molecular dynamics calculations in collaboration with Science et Ingénierie, Matériaux, Procédés (SIMAP
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focus of their work is the role of protein dynamics and quantum mechanics during enzyme catalysis. Much of the work involves computational chemistry, often combing molecular dynamics (MD) simulations with
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About the project: Fast and Flexible Nested Sampling via Collective Move Dynamics for Molecular Systems Supervisor: Dr Livia Bartók-Pártay, University of Warwick Organic matter encompasses a range
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located within the Trinity Biomedical Sciences Institute, a dynamic, multidisciplinary research environment. You will join a vibrant research community with world class research facilities and be given