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. 2020 Dec 31;894:173836. doi: 10.1016/j.ejphar.2020.173836

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Fig. 4 — Free energy landscapes of the apo-RBD/ACE2 and RBD/ACE2-arbidol complexes. The free energy landscapes generated by projecting the principal components PC1 and PC2 of (A) the apo-RBD/ACE2 complex and (B) the RBD/ACE2-arbidol complex from MD simulations at 300 K. The free energies are represented by -k_BT ln P_{(PC1, PC2)}, with P_{(PC1, PC2)} being the distribution probability calculated using the structures sampled at 300 K. The blue, green, and cyan colors represent the metastable conformations with low-energy states, while the red color signifies the high-energy protein conformations.