Solvent-free model for self-assembling fluid bilayer membranes: stabilization of the fluid phase based on broad attractive tail potentials.
We present a simple and highly adaptable method for simulating coarse-grained lipid membranes without explicit solvent. Lipids are represented by one head bead and two tail beads, with the interaction between tails being of key importance in stabilizing the fluid phase. Two such tail-tail potentials were tested, with the important feature in both cases being a variable range of attraction. We examined phase diagrams of this range versus temperature for both functional forms of the tail-tail attraction and found that a certain threshold attractive width was required to stabilize the fluid phase. Within the fluid-phase region we find that material properties such as area per lipid, orientational order, diffusion constant, interleaflet flip-flop rate, and bilayer stiffness all depend strongly and monotonically on the attractive width. For three particular values of the potential width we investigate the transition between gel and fluid phases via heating or cooling and find that this transition is discontinuous with considerable hysteresis. We also investigated the stretching of a bilayer to eventually form a pore and found excellent agreement with recent analytic theory.
Cooke
Ira R
IR
Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
Deserno
Markus
M
D001703:Biophysics / Q000379:methods*; D002627:Chemistry, Physical / Q000379:methods*; D004058:Diffusion; D019277:Entropy; D008051:Lipid Bilayers / Q000737:chemistry*; D008055:Lipids / Q000737:chemistry; D008560:Membrane Fluidity; D008566:Membranes / Q000737:chemistry*; D015233:Models, Statistical; D008968:Molecular Conformation; D012984:Software; D012997:Solvents / Q000737:chemistry*; D013501:Surface-Active Agents / Q000737:chemistry*; D013696:Temperature; D013816:Thermodynamics
D008051:Lipid Bilayers; D008055:Lipids; D012997:Solvents; D013501:Surface-Active Agents