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| Untersuchte Arbeit: Seite: 38, Zeilen: 21-30 |
Quelle: Anézo 2003 Seite(n): 61, 62, 201, Zeilen: 61:29-32; 62:1-4; 201:8-11 |
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| Currently, simulations typically involve a few hundred of lipids and are confined to a few nanoseconds [40-43]. Lindahl and Edholm [44,45] reported the first 100-ns simulation of a bilayer consisting 64 DPPC molecules, and a larger system of 1024 DPPC molecules was simulated for 10 ns.
The reported MD simulations of lipid bilayers vary in different aspects. At first sight, they may be distinguished by different microscopic interaction parameters (i.e. force fields) and by different macroscopic boundary conditions (i.e. different ensembles). In addition, more technical issues like the choice of the method used for the computation of van der Waals and electrostatic interactions or the length of the time step may differ. This introduces the problem of combining the right conditions and parameters in order to [obtain a correct bilayer model system, such simulation conditions being indeed an integral part of the model.] 40. Essman, U.; Berkowitz, M. L. Biophys. J. 1999, 76, 2081. 41. Feller, S. E.; Huster, D.; Gawrish, K. J. Am. Chem. Soc. 1999, 8963. 42. Moore, P. B.; Lopez, C. F.; Klein, M. L. Biophys. J. 2001, 81, 2484. 43. Pastor, R. W.; Venable, R. M.; Feller, S. E. Acc. Chem. Res. 2002, 35, 438. 44. Lindahl, E.; Edholm, O. J. Chem. Phys. 2001, 115, 4938. 45. Lindahl, E.; Edholm, O. Biophys. J. 2000, 79, 426. |
[page 61]
The numerous MD simulations of lipid bilayers which have been reported vary in different aspects. At first sight, they may be distinguished by different microscopic interaction parameters (i.e. force fields) and by different macroscopic boundary conditions (i.e. different ensembles). In addition, more technical issues like the choice of the method used for the [page 62] computation of van der Waals and electrostatic interactions or the length of the time step may differ. This introduces the problem of combining the right conditions and parameters in order to obtain a correct bilayer model system, such simulation conditions being indeed an integral part of the model. [page 201] Currently, simulations typically involve a few hundreds of lipids and are confined to a few nanoseconds [101,220–222]. Recently, Lindahl and Edholm reported the first 100 ns simulation of a bilayer consisting of 64 DPPC molecules, and a larger system containing 1024 lipids, with a linear size of 20 nm, was simulated for 10 ns [156,223]. [101] U. Essmann and M. L. Berkowitz. Biophys. J., 76:2081–2089, 1999. [156] E. Lindahl and O. Edholm. J. Chem. Phys., 115:4938–4950, 2001. [220] S. E. Feller, D. Huster, and K. Gawrisch. J. Am. Chem. Soc., 121:8963–8964, 1999. [221] P. B. Moore, C. F. Lopez, and M. L. Klein. Biophys. J., 81:2484–2494, 2001. [222] R. W. Pastor, R. M. Venable, and S. E. Feller. Acc. Chem. Res., 35:438–446, 2002. [223] E. Lindahl and O. Edholm. Biophys. J., 79:426–433, 2000. |
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