Fig. 7: The Markov state model (MSM) depicting DHB entry and exit transitions.
From: Molecular dynamics simulations elucidate the role of the F–F′ loop in substrate entry into CYP3A4
The network kinetically connects multiple metastable intermediates (States A–C). All conformations were obtained from the MSM constructed along the trajectory leading to the crystallographic binding pose (trajectory 0-1-3-5). Ten representative snapshots of the F–F′ loops (green) and DHB molecules from each macrostate are shown. The mean first-passage times (MFPTs), indicated by arrows between macrostates, are presented to illustrate the transition kinetics.
