Efficient solvent-free dissipative particle dynamics for lipid bilayers

Publication Type:

Journal Article

Source:

Soft Matter, Volume 10, Number 28, pp. 5129-5146 (2014)

ISBN:

1744-683X

DOI Name (links to online publication)

10.1039/c4sm00297k

Abstract:

We rigorously derived effective potentials for solvent-free DPD simulation of lipid bilayers. The derivation relies on an earlier developed hybrid particle/field method and is based on the idea that the solvent is always in local equilibrium on a coarse-grained time scale, given the instantaneous templates set by the self-assembly structure. By relating the parameters in the effective implicit-solvent potentials directly to the lipid-solvent interactions and membrane properties for the explicit solvent DPD model, we constitute an efficient and general procedure for reformulating any DPD membrane model in an implicit-solvent form. Here, we determined these membrane properties for two existing DPD models, via an analysis of membrane fluctuation spectra. Equivalent single-processor implicit- and explicit-solvent calculations show the trade-mark of implicit solvent simulation: a 20-fold reduction of the total simulation time for a system containing 92% solvent. This increased efficiency enabled us to realistically simulate the spontaneous formation of a similar to 20 nm diameter vesicle on a single processor overnight. We believe that this work will contribute to an enhanced computational study of large vesicles and thus a better understanding of experimental liposome dynamics.

19/11/2014