Figure 11.

Molecular dynamics of trypsin–T2 complex. The root mean squared deviation (RMSD) plot shows changes in the complex conformation with respect to the initial state during 100 (ns). (a) Initial pose (0 ns), complex initial state obtained from molecular docking studies. (b) Intermediate transition pose visualization where T2 moves within the ligand binding site. (c) Complex dissociation, T2 becomes unbound from trypsin binding site. Green, T2′s initial pose; Yellow, T2 at 29 (ns); Dark green, T2 at 73 (ns).