Molecular Dynamics Studies of the PKCα-C2 Domain Bound to Mixed Lipid Membranes
thesisposted on 2015-07-21, 00:00 authored by Lalit Dubey
Molecular Dynamics (MD) simulations employing both a full molecular membrane model (FM) and a highly mobile membrane mimetic model (HMMM), which equilibrates faster, were used to determine the configuration of the PKCα-C2 binding domain bound to a mixed PC/ PS membrane. Spontaneous binding was observed during the simulation. The final open-faced docking configuration provides an unconstrained path along the membrane for laterally diffusing lipids, like PIP2, to bind to either the exposed OH-moiety of Y195 or to the lysine rich cluster without severely altering the overall orientation of the domain.