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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
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