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Issue 10, 2013
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Coarse-grained hybrid simulation of liposomes

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Abstract

We developed a new hybrid model for efficient modeling of complete vesicles with molecular detail. Combining elements of Brownian dynamics (BD) and dynamic density functional theory (DDFT), we reduce the computational load of an existing coarse grained particle-based dissipative particle dynamics (DPD) model by representing the solvent as a continuum variable or a field, in a consistent manner. Both particle and field representations are spatially unrestricted and there is no need to treat boundaries explicitly. We focus on developing a general framework for deriving the parameters in this hybrid approach from existing DPD representations, and validate this new method via a comparison to DPD results. In addition, we consider a few proof of principle calculations for large systems, including a vesicle of realistic dimensions (∼45 nm radius) containing O (104) lipids simulated for O (106) time steps, to illustrate the performance of the new method.

Graphical abstract: Coarse-grained hybrid simulation of liposomes

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Article information


Submitted
29 Oct 2012
Accepted
18 Dec 2012
First published
18 Jan 2013

Soft Matter, 2013,9, 2816-2831
Article type
Paper

Coarse-grained hybrid simulation of liposomes

G. J. A. Sevink, M. Charlaganov and J. G. E. M. Fraaije, Soft Matter, 2013, 9, 2816
DOI: 10.1039/C2SM27492B

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