Computational Characterization of Multistep Opening Mechanism and Heterogeneous Closing Pathways of Periplasmic Binding protein Ps_PtxB
The results suggest that Ps_PtxB opening proceeds through a multistep process involving early Lobe1-Lobe2 interface decoupling, hinge-associated stabilization, twisting rearrangement, and subsequent coordinated domain motion and suggest that molecular simulation-derived dynamic information can guide interpretable confo...