Abstract
We have used molecular dynamics simulations to investigate the diffusion of tethered proteins in lipid bilayers. Coarse-grained (CG) models of DPPC dimers were simulated in a DPPC bilayer with the MARTINI model, and single-lipid diffusion constants compared to those obtained for dimers at various tether lengths. The ratio of diffusion constants matches well with both experimental results and theoretical predictions of a simple bead model. CG models of pleckstrin homology domain (PH) bound to a lipid with a PIP3 (phosphatidylinositol (3,4,5)-trisphosphate) head group were then constructed and compared for the monomer, tethered dimer, and tethered trimer cases.
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