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Fig. 6 | Journal of Biological Engineering

Fig. 6

From: Targeting the PEDV 3CL protease for identification of small molecule inhibitors: an insight from virtual screening, ADMET prediction, molecular dynamics, free energy landscape, and binding energy calculations

Fig. 6

The color-coded illustration of the Gibbs free energy landscape (FEL) was plotted using PC1 and PC2. The color bar indicates the Gibbs free energies (kcal/mol) for conformational states with the lowest (blue) and highest (red) energies. (A) PEDV 3CL protease (B) 3CL protease-ZINC38167083, (C) 3CL protease-ZINC09517223, (D) 3CL protease-ZINC03960761, (E) 3CL protease-ZINC04339983, and (F) 3CL protease-ZINC09517238 docked complexes

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Journal of Biological Engineering

ISSN: 1754-1611