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. 2022 Aug 18:1–16. Online ahead of print. doi: 10.1007/s11030-022-10513-6

Fig. 3.

Fig. 3

A, B Time evolution of inhibitors’ heavy atoms root mean square deviations (RMSDs) concerning initial conformations. C, D temporal RMSD variations of backbone atoms around the 5 Å of each ligand (binding pocket)