Cytoplasmic dynein is responsible for intra-cellular transport in eukaryotic cells. Using Fluctuating Finite Element Analysis (FFEA), a novel algorithm that represents proteins as continuum viscoelastic solids subject to thermal noise, we are building computational tools to study the mechanics of these molecular machines. Here we present a methodology for obtaining the material parameters required to represent the flexibility of cytoplasmic dynein within FFEA from atomistic molecular dynamics (MD) simulations, and show this continuum representation is sufficient to capture the principal dynamic properties of the motor.

中文翻译：

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来自原子模拟的细胞质动力蛋白的连续机械参数化

细胞质动力蛋白负责真核细胞的细胞内转运。使用波动有限元分析 (FFEA)，这是一种将蛋白质表示为受热噪声影响的连续粘弹性固体的新算法，我们正在构建计算工具来研究这些分子机器的力学。在这里，我们提出了一种方法，用于从原子分子动力学 (MD) 模拟中获取表示 FFEA 内细胞质动力蛋白的灵活性所需的材料参数，并表明这种连续统表示足以捕获电机的主要动态特性。