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In silico simulations of KA and HQ in the active site TyrBm structure with KA at the entrance to the active site was used as an initial model to run an extensive non-biased ligand migration simulations with PELE (Protein Energy Landscape Exploration) in a constrained sphere of 20 (from the initial ligand center of mass) 38

doi: 10.1016/j.clineuro.2020.105822 49 PeeryA

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