Method for the Monte Carlo based Simulation of Lipid-Monolayers including Lipid Movement
作者： A. Wixforth , J. Griesbauer , H. M. Seeger , M. F. Schneider
DOI:
关键词: Chemical physics 、 Kinetic Monte Carlo 、 Statistical physics 、 Heat capacity 、 Monte Carlo molecular modeling 、 Dynamic Monte Carlo method 、 Direct simulation Monte Carlo 、 Monolayer 、 Elasticity (economics) 、 Chemistry 、 Monte Carlo method
摘要: A two-state-model consisting of hexagonally connected lipids being either in the ordered or disordered state is used to set up a Monte Carlo Simulation for lipid monolayers. The connection realized by Newtonian springs emulating surfaces elasticity and allowing calculation translational movement lipids, whereas all necessary simulation parameters follow from experiments. Simulated monolayer isotherms can be directly compared measured ones concurrently experimentally hardly accessible heat capacity.
arxiv.org
harvard.edu参考文章(5)
István P. Sugár, Rodney L. Biltonen, Neil Mitchard, Monte Carlo simulations of membranes: phase transition of small unilamellar dipalmitoylphosphatidylcholine vesicles. Methods in Enzymology. ,vol. 240, pp. 569- 593 ,(1994) , 10.1016/S0076-6879(94)40064-4
M. Fidorra, T. Heimburg, H.M. Seeger, Melting of individual lipid components in binary lipid mixtures studied by FTIR spectroscopy, DSC and Monte Carlo simulations. Biochimica et Biophysica Acta. ,vol. 1788, pp. 600- 607 ,(2009) , 10.1016/J.BBAMEM.2008.12.003
Alexandros Georgallas, David A Pink, Phase transitions in monolayers of saturated lipids Journal of Colloid and Interface Science. ,vol. 89, pp. 107- 116 ,(1982) , 10.1016/0021-9797(82)90125-4
O. G. Mouritsen, A. Boothroyd, R. Harris, N. Jan, T. Lookman, L. MacDonald, D. A. Pink, M. J. Zuckermann, Computer simulation of the main gel–fluid phase transition of lipid bilayers Journal of Chemical Physics. ,vol. 79, pp. 2027- 2041 ,(1983) , 10.1063/1.445987
Agnieszka E. Hac, Heiko M. Seeger, Matthias Fidorra, Thomas Heimburg, Diffusion in two-component lipid membranes--a fluorescence correlation spectroscopy and monte carlo simulation study. Biophysical Journal. ,vol. 88, pp. 317- 333 ,(2005) , 10.1529/BIOPHYSJ.104.040444