Mode excitation Monte Carlo simulations of mesoscopically large membranes.
Solvent-free coarse grained models represent one of the most promising approaches for molecular simulations of mesoscopically large membranes. In these models, the size of the simulated membrane is limited by the slow relaxation time of the longest bending mode. Here, we present a Monte Carlo algorithm with update moves in which all the lipids are simultaneously displaced. These collective moves result in fast excitation and relaxation of the long wavelength thermal fluctuations. We apply the method to simulations of a bilayer membrane with linear size of approximately 50 nm and show reduction in the relaxation time by two orders of magnitudes when compared to conventional Monte Carlo.
Farago
Oded
O
Department of Biomedical Engineering, Ben Gurion University, Be'er Sheva, Israel. ofarago@bgu.ac.il
D003198:Computer Simulation; D008055:Lipids / Q000737:chemistry*; D008560:Membrane Fluidity; D008567:Membranes, Artificial; D008954:Models, Biological; D008968:Molecular Conformation; D009010:Monte Carlo Method
D008055:Lipids; D008567:Membranes, Artificial