首页> 外文期刊>Journal of chemical theory and computation: JCTC >Dry Martini, a Coarse-Grained Force Field for Lipid Membrane Simblations with Implicit Solvent
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Dry Martini, a Coarse-Grained Force Field for Lipid Membrane Simblations with Implicit Solvent

机译:干马提尼,一种用于含脂溶剂的脂质膜模拟的粗粒力场

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摘要

Coarse-grained (CG) models allow simulation of larger systems for longer times by decreasing the number of degrees of freedom compared with all-atom models. Here we introduce an implicit-solvent version of the popular CG Martini model, nicknamed Dry Martini. To account for the omitted solvent degrees of freedom, the nonbonded interaction matrix underlying the Martini force field was reparametrized. The Dry Martini force field reproduces relatively well a variety of lipid membrane properties such as area per lipid, bilayer thickness, bending modulus, and coexistence of liquid-ordered and disordered domains. Furthermore, we show that the new model can be applied to study membrane fusion and tether formation, with results similar to those of the standard Martini model. Membrane proteins can also be included, but less quantitative results are obtained. The absence of water in Dry Martini leads to a significant speedup for large systems, opening the way to the study of complex multicomponent membranes containing millions of lipids.
机译:与全原子模型相比,粗粒度(CG)模型可以通过减少自由度数来对大型系统进行更长的仿真。在这里,我们介绍了一种流行的CG马蒂尼(CG Martini)模型的隐式溶剂版本,绰号为Dry Martini。为了解决所忽略的溶剂自由度,重新设定了马蒂尼力场下的非键合相互作用矩阵。干马提尼力场可以相对较好地再现各种脂质膜的特性,例如每个脂质的面积,双层厚度,弯曲模量以及液序域和无序域的共存。此外,我们表明该新模型可用于研究膜融合和系链形成,其结果与标准马提尼模型相似。也可以包括膜蛋白,但定量结果较少。干马提尼酒中不含水导致大型系统的显着加速,这为研究包含数百万种脂质的复杂多组分膜开辟了道路。

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