Many-body dissipative particle dynamics simulations of lipid bilayers with the MDPD-MARTINI force-field

N Kramarz and LH Carnevale and PE Theodorakis, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 576 (2025).

DOI: 10.1140/epjp/s13360-025-06533-4

Many-body dissipative particle dynamics (MDPD) offers a significant speed-up in the simulation of various systems, including soft matter, in comparison with molecular dynamics (MD) simulations based on Lennard- Jones interactions, which is crucial for describing phenomena characterized by large time and length scales. Moreover, it has recently been shown that the MARTINI force-field coarse-graining approach is applicable in MDPD, thus rendering feasible the simulation of complex molecules as in MD-MARTINI for ever larger systems and longer physical times. Here, simulations of various lipid membranes were performed by using the MDPD-MARTINI coarse-grained (CG) force-field (FF), relevant properties were calculated, and comparison with standard MD-MARTINI CG simulations and experimental data was made. Thus, insights into structural properties of these bilayer systems and further evidence regarding the transferability of the MDPD-MARTINI CG models are provided. In this regard, this is a natural next step in the development of the general-purpose MDPD-MARTINI-FF, which generally provides significant speed-ups in both computational and physical simulated times, in comparison with standard CG MD simulations.

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