Effects of cholesterol and PIP2 on interactions between glycophorin A and Band 3 in lipid bilayers.

ABSTRACT: In the erythrocyte membrane, the interactions between glycophorin A (GPA) and Band 3 are associated strongly with the biological function of the membrane and several blood disorders. In this work, using coarse-grained molecular-dynamics simulations, we systematically investigate the effects of cholesterol and phosphatidylinositol-4,5-bisphosphate (PIP2) on the interactions of GPA with Band 3 in the model erythrocyte membranes. We examine the dynamics of the interactions of GPA with Band 3 in different lipid bilayers on the microsecond time scale and calculate the binding free energy between GPA and Band 3. The results indicate that cholesterols thermodynamically favor the binding of GPA to Band 3 by increasing the thickness of the lipid bilayer and by producing an effective attraction betw

SUBMITTER: Qin X 

PROVIDER: S-EPMC9247472 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature