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and optimising its application to identify new ATXN3-binding molecules (warheads) for experimental evaluation. The plan will involve: a) Model Preparation, Molecular Dynamics Simulations and
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) points; b) Experience in molecular simulation methods, such as molecular dynamics, molecular docking, virtual screenig, and free energy calculations; c) Experience with molecular-based artificial
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technology. Development of cutting edge foundation models for protein design, small molecule property prediction, or protein function prediction Data generation and curation, including molecular simulation and
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molecular dynamics (MD) simulations, for example using GROMACS or transition path sampling (TPS) to analyze structural changes over time. Experience in contributing to collaborative research is a plus
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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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molecular dynamics; and enhanced-sampling free-energy methods (e.g., metadynamics and thermodynamic integration) to quantify adsorption and interfacial reaction processes. The research also includes method
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modeling. For more details, please view https://www.ntu.edu.sg/cee. We are looking for a Postdoctoral Researcher to advance innovative research in multiscale clay science and geotechnical engineering. The
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experience on geotechnical engineering Relevant research experience in molecular dynamics simulations and computational fluid dynamics will be preferred. Excellent proposal writing and report writing skill
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Inria, the French national research institute for the digital sciences | Villers les Nancy, Lorraine | France | about 1 month 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