Coarse-Grained Molecular Dynamics Modeling of Defective Erythrocyte Membrane and Sickle Hemoglobin Fibers

Abstract

In this work, we develop a two-component coarse-grained molecular dynamics (CGMD) model for simulating the erythrocyte membrane. This proposed model possesses the key feature of combing the lipid bilayer and the erythrocyte cytoskeleton, thus showing both the fluidic behavior of the lipid bilayer and elastic properties of the erythrocyte cytoskeleton. The proposed model facilitates simulations that span large length-scales (~ micrometer) and time-scales (~ ms). By tuning the interaction potential parameters, diffusivity and bending rigidity of the membrane model can be controlled. In the study of the membrane under shearing, we find that in low shear strain rate, the developed shear stress is mainly due to the spectrin network, while the viscosity of the lipid bilayer contributes to the resulting shear stress at higher strain rates. In addition, the effects of the reduction of the spectrin network connectivity on the shear modulus of the membrane are investigated.