Figure 16.

Molecular dynamics of the trypsin–OTA complex. The root mean squared deviation (RMSD) plot shows changes in the complex conformation with respect to the initial state during 100 (ns). The great variation in RMSD found from 58 (ns) is due to trypsin loops near the box limits throughout the 100 (ns). (a) Initial pose (0 ns), complex initial state obtained from molecular docking studies. (b) Intermediate transition pose visualization where OTA moves within the ligand binding site. (c) Final transition where OTA still remains at the trypsin binding site. Green, OTA’s initial pose; Blue, OTA at 28 (ns); Deep green, OTA at 94 (ns).