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Table 2 Voronoi Tessellation Monte Carlo integration method confirms the model systems have maintained a fluid-phase bilayer

From: Molecular dynamics simulations on the Tre1 G protein-coupled receptor: exploring the role of the arginine of the NRY motif in Tre1 structure

Model system Average surface area (Å 2/lipid)
Boundary lipid Non-boundary lipid
mtre1 45.2 59.8
msctt 45.1 59.0
gtre1 45.4 60.1
gsctt 47.9 60.2
  1. Average surface areas per lipid were calculated using the Voronoi Tessellation Monte Carlo integration method [52] and calculated at the end of each simulation for all model systems. A boundary lipid is a lipid that contacts an atom from the protein and a non-boundary lipid is a lipid that makes no contact with protein atoms. Experimental values of surface area per non-boundary POPE lipid is 59.75 – 60.75 Å2 [51]. Computationally determined surface area per non-boundary POPE lipid using CHARMM36 is 59.2 Å2 [66].