Many-Body Dissipative Particle Dynamics Simulations of Lipid Bilayers with the MDPD-MARTINI Force-Field

Natalia Kramarz; Luís H. Carnevale; Panagiotis E. Theodorakis

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arXiv · 2501.01225

Many-Body Dissipative Particle Dynamics Simulations of Lipid Bilayers with the MDPD-MARTINI Force-Field

Natalia Kramarz·Luís H. Carnevale·Panagiotis E. Theodorakis

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Abstract

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 nteractions, 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 systems as in MD MARTINI for ever larger systems for longer physical times. Here, simulations of various lipid membranes were performed by using the MDPD-MARTINI coarse-grained (CG) force-field, 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 models are provided. In this regard, this is a natural next step in the development of the general-purpose MDPD-MARTINI CG force-field, which generally provides significant speed-ups in both computational and physical simulated times, in comparison with standard CG MD simulations.

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Natalia Kramarz, Luís H. Carnevale, Panagiotis E. Theodorakis. 2025-06-06. Many-Body Dissipative Particle Dynamics Simulations of Lipid Bilayers with the MDPD-MARTINI Force-Field. https://arxiv.org/abs/2501.01225

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