Mode excitation Monte Carlo simulations of mesoscopically large membranes

Abstract

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 longest bending mode. Here, we present a Monte Carlo algorithm with update moves in which all the lipids are displaced simultaneously. 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 of linear size $\sim 50\mathrm{nm}$ and show reduction of the relaxation time by two orders of magnitudes when compared to conventional Monte Carlo.

Accepted for publication in J. Chem. Phys

References in corpus (3)

• Meso-scale computer modeling of lipid-DNA complexes for gene therapy
• Computational and Analytical Modeling of Cationic Lipid-DNA Complexes
• Multiscale Monte Carlo for simple fluids

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