论文标题
评论“捕获三元脂质混合物与精致的马提尼粗粒晶体的相位行为”
Comment on "Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field"
论文作者
论文摘要
我们在此处报告“用精致的马提尼粗粒力场的三元脂质混合物的捕获相行为捕获的阶段行为” [化学理论与计算学报2018，14，11，11，6050-6050-6062]。据报道，这种精致的马提尼酒模型可重现三元DOPC/DPPC/胆固醇混合物的实验相图，包括两个液相的共存。但是，我们证明这种共存仅由于不幸的模拟参数选择而出现，从而导致能源保护不佳。具体而言，胆固醇模型的约束从膜中排出能量，从而在截然不同的温度下产生了两个共存的阶段。使用为使用的胆固醇模型推荐的仿真参数，消除了该伪影，但相共存也是如此，即不再复制实验相图。重要的是要强调，本评论已提交化学理论和计算。但是，主编在没有同行评审的情况下拒绝了它，他说“很少出版此类材料”期刊。
We report here on the pitfalls of the simulation model introduced in the "Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field" [Journal of Chemical Theory and Computation 2018, 14, 11, 6050-6062]. This refined Martini model was reported to reproduce experimental phase diagrams for a ternary DOPC/DPPC/cholesterol mixture, including the coexistence of two liquid phases. However, we demonstrate that this coexistence only emerged due to an unfortunate choice of simulation parameters, which leads to poor energy conservation. Specifically, the constraints on the cholesterol model drained energy out from the membrane, resulting in two coexisting phases at drastically different temperatures. Using the simulation parameters recommended for the used cholesterol model, this artefact is eliminated, yet so is phase coexistence, i.e. experimental phase diagrams are no longer reproduced. It is important to highlight that the present comment was submitted to Chemical Theory and Computation. However, it was rejected without peer-review by the Editor-in-Chief, who stated that the journal "rarely publishes such material".
