. 2020 Jul 17;5(29):18080–18090. doi: 10.1021/acsomega.0c01633

TIP4P Simulations and Comparison between the Simulations and Experiments^a.

	TIPS3P	TIP4P	experiment
bilayer thickness d_HH (nm)	3.91 ± 0.23	3.89 ± 0.22	3.7³⁰
bilayer thickness d_HH (nm)	3.93 ± 0.34^b	3.93 ± 0.34^b	3.7³⁰
area per lipid A_p (nm²)	0.64 ± 0.01	0.64 ± 0.01	0.64³¹
area per lipid A_p (nm²)	0.64 ± 0.01^b	0.64 ± 0.01^b	0.64³¹
dipole potential ϕ_d (V)	0.85 ± 0.05	0.60 ± 0.04	0.36³²

For the comparison purpose, we also employed the grid-based method (GridMAT-MD) to measure the values of bilayer thickness and area per lipid. The experimental value of POPC bilayer thickness was determined by Kučerka et al.,³⁰ that for the area per lipid was obtained by Kučerka et al.,³¹ and the experimental dipole potential of POPC lipid bilayer was measured by Haldar et al.³²

Using the grid-based method (GridMAT-MD).²⁹

Table 1. Physical Properties of the POPC Lipid Bilayer Calculated from the CHARMM36/TIPS3P and CHARMM36/TIP4P Simulations and Comparison between the Simulations and Experimentsa.

Table 1. Physical Properties of the POPC Lipid Bilayer Calculated from the CHARMM36/TIPS3P and CHARMM36/TIP4P Simulations and Comparison between the Simulations and Experiments^a.