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. 2019 Jul 16;117(4):751–766. doi: 10.1016/j.bpj.2019.07.011

Figure 7.

Figure 7

Modeling the difference ΔnSLD profile between the deactivated, closed and activated, open states of KvAP in a hydrated POPC bilayer membrane. (A) The experimental difference ΔnSLD(z) profile (hyperpolarized − depolarized) for the KvAP-POPC membrane is shown at a contrast of 60% D2O/40% H2O from Fig. 4B with respect to the z = 0 Å origin at the multilayer substrate surface. (B) The difference ΔnSLD(z) profile (hyperpolarized − depolarized) for the Kv1.2/2.1 protein within a hydrated POPC bilayer membrane is shown at a contrast of 60% D2O/40% H2O with respect to the centroid of the membrane. The difference ΔnSLD(z) profile was calculated from MD simulations that utilized transmembrane voltages (Vm) to generate the deactivated, closed and activated, open states. (C) The difference ΔnSLD(z) profile for the Kv1.2 protein within a hydrated POPC bilayer membrane is shown at a contrast of 60% D2O/40% H2O with respect to the centroid of the membrane. The difference ΔnSLD(z) profile was calculated from the MD simulations of ROSETTA models for the deactivated, closed and activated, open states. (D) The difference ΔnSLD(z) profile for the KvAP protein within a hydrated POPC bilayer membrane is shown at a contrast of 60% D2O/40% H2O with respect to the centroid of the membrane. The difference ΔnSLD(z) profile was calculated from targeted MD simulations to generate the deactivated, closed and activated, open states. The vertical dashed lines serve only to guide the eye.