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- W2085114534 abstract "the initial structures. The layer was duplicated and inverted to make a bilayer. Packmol, 5 a free software useful for the construction of a solvated bilayer, was used to fill water molecules below and above the bilayer at a thickness of 1.5 nm and density of 10 3 kg/m 3 . The resulting structure was subjected to an energy minimization and subsequently equilibrated for 100 ps at 1 bar and 298 K. A production MD simulation was carried out for 60 ns and the final 20 ns trace was used in the analysis of various physical properties. Particle mesh Ewald method 6 was used in the calculation of Coulomb interactions. Cutoff values for the Coulomb and van der Waals interactions were 1.0 and 1.6 nm, respectively. Bond lengths were constrained by using the LINCS algorithm 7 to allow a 2 fs integration. The temperature of" @default.
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- W2085114534 date "2013-03-20" @default.
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- W2085114534 title "Molecular Dynamics Simulation of Sorbitan Monooleate Bilayers" @default.
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- W2085114534 doi "https://doi.org/10.5012/bkcs.2013.34.3.946" @default.
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