标题： 基于MDPD-MARTINI力场的脂质双层多体耗散粒子动力学模拟 显示英文标题

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

摘要： 多体耗散粒子动力学（MDPD）在模拟各种系统（包括软物质）时，相比于基于Lennard-Jones相互作用的分子动力学（MD）模拟，提供了显著的速度提升，这对于描述具有大时间和长度尺度的现象至关重要。 此外，最近的研究表明，MARTINI力场粗粒化方法适用于MDPD，从而使得模拟复杂系统成为可能，就像在MD MARTINI中一样，能够对更大系统进行更长时间的物理模拟。 在这里，使用MDPD-MARTINI粗粒度（CG）力场对多种脂质膜进行了模拟，计算了相关性质，并与标准MD MARTINI CG模拟和实验数据进行了比较。因此，为这些双层系统的结构特性提供了见解，并进一步证明了MDPD-MARTINI模型的可转移性。 在这方面，这是通用MDPD-MARTINI CG力场发展的自然下一步，在计算和物理模拟时间上，与标准CG MD模拟相比，通常能提供显著的速度提升。 显示英文摘要

摘要： 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.