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  Indian J Med Microbiol
 

Figure 4. (A) root mean squared distance (RMSD) of Cα for the enzyme residues during simulation. After performing 50 ns molecular dynamic (MD) simulation, a plateau was obtained based on the RMSD of Cα atoms.This was showing the system at equilibrated state. (B) heatmap analysis of the trajectories during simulation. The most fluctuations occurred at residues 1-141 (N-terminal) and 271-451 (C-terminal). These regions are terminal parts of the enzyme. (C) the frame with high fluctuation of terminal residues.

Figure 4. (A) root mean squared distance (RMSD) of Cα for the enzyme residues during simulation. After performing 50 ns molecular dynamic (MD) simulation, a plateau was obtained based on the RMSD of Cα atoms.This was showing the system at equilibrated state. (B) heatmap analysis of the trajectories during simulation. The most fluctuations occurred at residues 1-141 (N-terminal) and 271-451 (C-terminal). These regions are terminal parts of the enzyme. (C) the frame with high fluctuation of terminal residues.