Many-body dissipative particle dynamics with the MARTINI “Lego” approach

Abstract

AbstractMARTINI is a popular coarse-grained (CG) force-field that is used in molecular dynamics (MD) simulations. It is based on the “Lego” approach where nonbonded interactions between CG beads representing chemical units of different polarity are obtained through water–octanol partition coefficients. This enables the simulation of a wide range of molecules by only using a finite number of parametrized CG beads, similar to the Lego game, where a finite number of brick types is used to create larger structures. Moreover, the MARTINI force-field is based on the Lennard–Jones potential with the shortest possible cutoff including attractions, thus rendering it very efficient for MD simulations. However, MD simulation is in general a computationally expensive method. Here, we demonstrate that using the MARTINI “Lego” approach is suitable for many-body dissipative particle (MDPD) dynamics, a method that can simulate multi-component and multi-phase soft matter systems in a much faster time than MD. In this study, a DPPC lipid bilayer is chosen to provide evidence for the validity of this approach and various properties are compared to highlight the potential of the method, which can be further extended by introducing new CG bead types.