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System preparation and explicit molecular dynamics simulation The best poses of the receptor-ligand docked complexes were collected corresponding to the highest negative docking scores and subjected to 100 ns classical molecular dynamics (MD) simulation in an explicit solvent under Linux environment on HP Z2 Microtower workstation using the free academic version of Desmond v5.6 49 module in Maestro-Schrdinger suite 2018-4 50

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