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A) Root-mean-square fluctuation (RMSF) of DRV atoms grouped by moiety monitored during MD simulations bound to WT and resistant HIV-1 protease variants. B) Packing around DRV in complex with WT protease and resistant variants. Total per atom protease–DRV vdW contact energies mapped onto the respective DRV crystal structure, with red indicating more contacts.
Reproduced with permission from Ref 95 Copyright © 2019, American Chemical Society.
