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. Author manuscript; available in PMC: 2020 May 8.
Published in final edited form as: Chem Rev. 2019 Apr 12;119(9):6086–6161. doi: 10.1021/acs.chemrev.8b00608

Figure 6.

Figure 6

Early simulations of lipid bilayers. (A) Snapshot of a united-atom (UA), unsolvated model bilayer system (top and bottom leaflets), simulated for 80 ps. Manipulation of Lennard-Jones parameters and use of harmonic restraints on the “headgroup” interaction sites allowed the model lipids to reproduce behavior of a decanoate-decanol-water system. Only the upper leaflet is shown for clarity.69 Reprinted with permission from ref 69. Copyright 1982 AIP Publishing. (B) Fully atomistic bilayer simulation of 200 phospholipids, 120 ps in length, fully solvated and ionized.71 Lipid tails shown in grey, headgroups in yellow, and water molecules in orange and red. Reprinted with permission from ref 71. Copyright 1993 American Chemical Society. (C) Fully atomistic, solvated simulation of gramicidin A channel in a bilayer of 16 lipids, 500 ps in length. Protein in green, lipids in silver, water in blue.72 Adapted with permission from ref 72. Copyright 1994 National Academy of Sciences. (D) CG simulations showing spontaneous bilayer formation for the first CG model of a phospholipid bilayer.73 Adapted with permission from ref 73. Copyright 2001 American Chemical Society.