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

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

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].

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