Institute for Medical Physics and Biophysics, Leipzig University, Härtelstr. 16-18, 04107, Leipzig, Germany.
Nat Commun. 2022 Jan 10;13(1):108. doi: 10.1038/s41467-021-27417-y.
Biomolecular function is based on a complex hierarchy of molecular motions. While biophysical methods can reveal details of specific motions, a concept for the comprehensive description of molecular dynamics over a wide range of correlation times has been unattainable. Here, we report an approach to construct the dynamic landscape of biomolecules, which describes the aggregate influence of multiple motions acting on various timescales and on multiple positions in the molecule. To this end, we use C NMR relaxation and molecular dynamics simulation data for the characterization of fully hydrated palmitoyl-oleoyl-phosphatidylcholine bilayers. We combine dynamics detector methodology with a new frame analysis of motion that yields site-specific amplitudes of motion, separated both by type and timescale of motion. In this study, we show that this separation allows the detailed description of the dynamic landscape, which yields vast differences in motional amplitudes and correlation times depending on molecular position.
生物分子的功能基于复杂的分子运动层次结构。虽然生物物理方法可以揭示特定运动的细节，但对于在广泛相关时间范围内全面描述分子动力学的概念一直难以实现。在这里，我们报告了一种构建生物分子动态景观的方法，该方法描述了在分子的多个位置和多个时间尺度上作用于多种运动的综合影响。为此，我们使用 C NMR 弛豫和分子动力学模拟数据来表征完全水合的棕榈酰油酰磷脂酰胆碱双层。我们将动力学探测器方法与运动的新框架分析相结合，得出运动的位置特异性幅度，这些幅度既通过运动类型又通过运动时间尺度来区分。在这项研究中，我们表明这种分离允许对动态景观进行详细描述，从而根据分子位置产生运动幅度和相关时间的巨大差异。
