A generic model for lipid monolayers, bilayers, and membranes

We describe a simple coarse-grained model which is suited to study lipid layers and their phase transitions. Lipids are modeled by short semiflexible chains of beads with a solvophilic head and a solvophobic tail component. They are forced to self-assemble into bilayers by a computationally cheap ‘phantom solvent’ environment. The model reproduces the most important phases and phase transitions of monolayers and bilayers. Technical issues such as Monte Carlo parallelization schemes are briefly discussed.

[1]  Vlasis G. Mavrantzas,et al.  Large scale atomistic polymer simulations using Monte Carlo methods for parallel vector processors , 2002 .

[2]  H. Noguchi,et al.  Self-assembly of amphiphiles into vesicles: a Brownian dynamics simulation. , 2001, Physical review. E, Statistical, nonlinear, and soft matter physics.

[3]  G. G. Stokes "J." , 1890, The New Yale Book of Quotations.

[4]  M. Caffrey,et al.  Phases and phase transitions of the hydrated phosphatidylethanolamines. , 1994, Chemistry and physics of lipids.

[5]  Reinhard Lipowsky,et al.  Equilibrium structure and lateral stress distribution of amphiphilic bilayers from dissipative particle dynamics simulations , 2002 .

[6]  Intrinsic friction of adsorbed monolayers , 2001, cond-mat/0101118.

[7]  B. Smit,et al.  Comparison of mesoscopic phospholipid-water models , 2004 .

[8]  O. Farago “Water-free” computer model for fluid bilayer membranes , 2003, cond-mat/0304203.

[9]  Grant S. Heffelfinger,et al.  Parallel atomistic simulations , 2000 .

[10]  Reinhard Lipowsky,et al.  Computer simulations of bilayer membranes - self-assembly and interfacial tension. , 1998 .

[11]  Berend Smit,et al.  Understanding Molecular Simulation , 2001 .

[12]  B. Smit,et al.  Effects of chain length of surfactants on the interfacial tension: Molecular dynamics simulations and experiments. , 1990 .

[13]  Siewert J Marrink,et al.  Molecular structure of the lecithin ripple phase. , 2005, Proceedings of the National Academy of Sciences of the United States of America.

[14]  Friederike Schmid,et al.  A Simple Computer Model for Liquid Lipid Bilayers , 2005 .

[15]  P. Dutta,et al.  Structure and phase transitions in Langmuir monolayers , 1999 .

[16]  SHORT GRAFTED CHAINS : MONTE CARLO SIMULATIONS OF A MODEL FOR MONOLAYERS OF AMPHIPHILES , 1998, cond-mat/9811054.

[17]  Kurt Kremer,et al.  Tunable generic model for fluid bilayer membranes. , 2005, Physical review. E, Statistical, nonlinear, and soft matter physics.