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An implicit solvent coarse-grained lipid model with correct stress profile

机译:具有正确应力分布的隐式溶剂粗粒脂质模型

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摘要

We develop a coarse-grained parametrization strategy for lipid membranes that we illustrate for a dipalmitoylphosphatidylcholine bilayer. Our coarse-graining approach eliminates the high cost of explicit solvent but maintains more lipid interaction sites. We use a broad attractive tail-tail potential and extract realistic bonded potentials of mean force from all-atom simulations, resulting in a model with a sharp gel to fluid transition, a correct bending modulus, and overall very reasonable dynamics when compared with experiment. We also determine a quantitative stress profile and correct breakdown of contributions from lipid components when compared with detailed all-atom simulation benchmarks, which has been difficult to achieve for implicit membrane models. Such a coarse-grained lipid model will be necessary for efficiently simulating complex constructs of the membrane, such as protein assembly and lipid raft formation, within these nonaqueous chemical environments.
机译:我们开发了脂膜的粗粒度参数化策略,说明了二棕榈酰磷脂酰胆碱双层。我们的粗粒度方法消除了显式溶剂的高成本,但保留了更多的脂质相互作用位点。我们使用了广泛的引人注目的尾巴电势,并从全原子模拟中提取了平均力的逼真的结合电势,与实验相比,该模型具有从凝胶到流体的尖锐过渡,正确的弯曲模量和非常合理的整体动力学。当与详细的全原子模拟基准进行比较时,我们还确定了定量的应力曲线并纠正了脂质成分的贡献分解,这对于隐式膜模型很难实现。在这些非水化学环境中,这种粗粒度脂质模型对于有效模拟膜的复杂构造(例如蛋白质组装和脂质筏形成)将是必需的。

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