论文标题
分子动力学的盲分析
Blind analysis of molecular dynamics
论文作者
论文摘要
我们描述了一种非参数方法，以准确确定分子动力学最慢的弛豫特征向量。该方法是盲目的，因为它不使用系统特定信息。特别是，它不需要具有许多参数的功能形式来紧密近似特征向量，例如神经网络，因此对系统没有广泛的专业知识。在长原子蛋白折叠轨迹上说明了该方法的功能。确定的特征向量在0.2 ns的时间尺度上通过严格的验证测试，比替代方法短得多。
We describe a non-parametric approach for accurate determination of the slowest relaxation eigenvectors of molecular dynamics. The approach is blind as it uses no system specific information. In particular, it does not require a functional form with many parameters to closely approximate eigenvectors, e.g., a neural network, and thus no extensive expertise with the system. The power of the approach is illustrated on long atomistic protein folding trajectories. The determined eigenvectors pass a stringent validation test at timescale of 0.2 ns, much shorter than alternative approaches.
