Computational study for identifying promising therapeutic agents of hydroxychloroquine analogues against SARS‐CoV‐2

Potential preventative impact of aloe-emodin nanoparticles on cerebral stroke-associated myocardial injury by targeting myeloperoxidase: In supporting with In silico and In vivo studies

“…After NPT equilibration, the resulting structure was subjected to a 200 ns production run in an NPT ensemble. The simulation trajectory was analyzed using an array of tools provided by the GROMACS software, such as protein root mean square deviation (RMSD), root-mean-square fluctuation (RMSF), radius of gyration (RG), solvent-accessible surface area (SASA), and hydrogen bonding [ 36 ]. Additionally, the binding free energy associated with AE was calculated throughout the simulation time using the MM-PBSA method and the GROMACS utility g_mmpbsa [ 37 ].…”