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Temperature dependence of the short-range repulsion between hydrated phospholipid membranes: A computer simulation study
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21Although modern MD simulations of phospholipid membranes are performed, for the most part, with 64 lipids per monolayer, the simulation boxes containing 32–36 lipid molecules have been shown (Ref. 22) to be large enough to reproduce the main structural and dynamical features of hydrated lipid bilayers. The obvious inability of the so small systems to reproduce membrane undulations is of no concern of simulations of supported membranes, where the undulations are suppressed anyhow.
25Compared to our previous results at T=308 K (Ref. 11), the present values of nw are somewhat higher, whereas those of p are lower. The reasons are the use of substantially longer GCMC runs, the averaging of the simulation results over a series of independent runs, and the use of the rotational bias procedure, which noticeably enhanced the sampling efficiency. All these factors promoted better equilibration of the system and made the sampling more representative.
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