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. 2022 Apr 13;90(9):1617–1633. doi: 10.1002/prot.26341

FIGURE 4.

FIGURE 4

Free energy landscape (FEL) analysis of PRODRG‐derived topology files in 2D and 3D graphical presentation corresponding to minimize energy structure; (A), SARS‐CoV‐2‐Mpro‐Drug (darunavir); (B), SARS‐CoV‐2‐Mpro‐Marine‐1 (manzamine A) and (C), SARS‐CoV‐2‐Mpro‐Marine‐2 (8‐hydroxy manzamine) after MD‐simulation at 100 ns