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Molecular‐Detailed Modeling of Erythrocyte Membrane

To investigate the correlation between the molecular design of the protein skeleton/lipid bilayer membrane of erythrocyte and its mechanical response, we have developed a molecular‐based model which incorporates the architecture of the junctional complex, a basic unit within the actin‐spectrin skeleton, together with the lipid bilayer. This model features a Fourier‐Space‐Brownian‐Dynamics model of the bilayer, a Brownian‐Dynamics model of the actin protofilament, and an experimentally based force‐elongation model of the spectrin. It thus enables us to predict the nano‐mechanics of single or multiple units of the protein network, the lipid bilayer, and the effect of their interactions. The present work is focused on the attitude of the actin protofilament at the equilibrium states coupled with the elevations of the lipid bilayer through their primary linkage at the suspension complex, as well as mechanical properties (i.e. shear modulus) of the system during large in‐plane deformations. Bifurcation in actin orientations has been predicted, although its occurrence depends on the exact manner of actin‐spectrin linkage. Thermal fluctuations at bifurcation may lead to mode‐switching, which may affect the network and the physiological performance of the membrane. These simulations suggest the importance of 3‐D molecular junctions and the lipid bilayer/protein network coupling on membrane mechanics.