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computational predictions with experimental validation. At the computational stage, the candidate will establish molecular docking and molecular dynamics simulation workflows to predict receptor–ligand
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an advantage if you have Experience with advanced simulation techniques for materials research, such as molecular dynamics, coarse-grained modeling, Monte Carlo, and quantum methods. Knowledge of machine
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docking for ligand optimization • perform extensive molecular dynamics (MD) simulations (AMBER, NAMD, GROMACS) in fully hydrated lipid bilayer systems to replicate physiological conditions and assess
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to identify mutations and small-molecule inhibitors capable of disrupting BAF-centered protein-protein interactions • apply molecular docking (Glide, AutoDOCK) and molecular dynamics simulations (AMBER, NAMD