Fig. 3.

Spontaneous binding and insertion of the GLA domain to anionic membranes captured by HMMM. (A) The binding of GLA domains (purple trace) to PS headgroups is mediated by bound Ca²⁺ ions (purple spheres) and basic side chains (green licorice). Ohkubo and Tajkhorshid (2008) and Ohkubo et al (2012) studied the binding process in both conventional (left) and HMMM (right) bilayers. (B) Penetration depth over time for 10 independent HMMM binding simulations, which all bound to the target membrane within 30 ns and converged to a single insertion depth.