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Temperature dependence of the short-range repulsion between hydrated phospholipid membranes: A computer simulation study
Biointerphases volume 2, pages105–108 (2007)
The temperature dependence of the short-range water-mediated repulsive pressure between supported phospholipid membranes is calculated at two intermembrane separations using the grand canonical Monte Carlo technique. At both separations, the simulated pressure tends to decrease with temperature, in qualitative agreement with the experimental measurements by Simon and co-workers [Simon et al., Biophys. J. 69, 1473 (1995)]. The decrease in pressure originates, at least in part, from a slight dehydration of the membranes and the associated reduction in the hydration component of the pressure.
R. Lipowsky and E. Sackmann, Structure and Dynamics of Membrane (Elsevier, Amsterdam, 1995), Vol. 1.
R. P. Rand and V. A. Parsegian, Biochim. Biophys. Acta 988, 351 (1989); S. Leikin, V. A. Parsegian, and D. C. Rau, Annu. Rev. Phys. Chem. 44, 369 (1993).
S. Marçelja and N. Radic, Chem. Phys. Lett. 42, 129 (1976); D. W. R. Gruen and S. Marçelja, J. Chem. Soc., Faraday Trans. 2 79, 225 (1983).
J. N. Israelachvili and H. Wennerström, Langmuir 6, 873 (1990); J. N. Israelachvili and H. Wennerström, J. Phys. Chem. 96, 520 (1992); J. Israelachvili and H. Wennerström, Nature (London) 379, 219 (1996).
T. J. McIntosh and S. A. Simon, Colloids Surf., A 116, 251 (1996); T. J. McIntosh, Curr. Opin. Struct. Biol. 10, 481 (2000); V. A. Parsegian and R. P. Rand, Langmuir 7, 1299 (1991).
R. Lipowsky and S. Grotehans, Europhys. Lett. 23, 599 (1993).
L. J. Lis, M. McAlister, N. Fuller, R. P. Rand, and V. A. Parsegian, Biophys. J. 37, 657 (1982).
S. A. Simon, S. Advani, and T. J. McIntosh, Biophys. J. 69, 1473 (1995).
A. Pertsin, D. Platonov, and M. Grunze, J. Chem. Phys. 122, 244708 (2005).
A. Pertsin, D. Platonov, and M. Grunze, Biointerphases 1, 40 (2006).
A. Pertsin, D. Platonov, and M. Grunze, Langmuir 23, 1388 (2007).
W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
A. M. Smondyrev and M. L. Berkowitz, J. Comput. Chem. 20, 531 (1999).
T. Darden, D. York, and L. Pedersen, J. Chem. Phys. 98, 10089 (1993).
A. J. Pertsin and A. I. Kitaigorodsky, The Atom-Atom Potential Method (Springer, Berlin, 1987).
M. R. Stapleton and A. Panagiotopoulos, J. Chem. Phys. 92, 1285 (1990).
R. H. Swendsen and J.-S. Wang, Phys. Rev. Lett. 58, 86 (1987).
J. C. Shelley and G. N. Patey, J. Chem. Phys. 102, 7656 (1995).
A. Pertsin and M. Grunze, J. Phys. Chem. B 108, 16533 (2004).
J. F. Nagle and M. C. Wiener, Biochim. Biophys. Acta 942, 1 (1988).
Although 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.
A. H. de Vries, I. Chandrasekhar, W. F. van Gunsteren, and P. H. Hünenberger, J. Phys. Chem. B 109, 11643 (2005).
D. J. Adams, Mol. Phys. 28, 1241 (1974).
J. Marra, J. Colloid Interface Sci. 107, 446 (1985).
Compared to our previous results at T=308 K (Ref. 11), the present values of n w 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.