Fig. 11

Molecular dynamics simulations of CORO1A and ZINC000008214629. A Between 70 ns-100 ns, the mean RMSD of the proteins in the complex was 0.845, with a variance of 0.000278 and a standard deviation of 0.016668. B Between 70 ns and100 ns, the mean RMSD of the ligand in the complex was 0.452, with a variance of 0.000775 and a standard deviation of 0.027835. And as can be seen by RMSF (C), Rg (D), SASA (E) and Hbond (F), after 70 ns the system enters a steady state, in which the protein wraps ligand tightly and a certain number of hydrogen bonding interactions are present