Understanding the Nature of Nuclear Magnetic Resonance Relaxation by Means of Fast-Field-Cycling Relaxometry and Molecular Dynamics Simulations-The Validity of Relaxation Models
Understanding the Nature of Nuclear Magnetic Resonance Relaxation by Means of Fast-Field-Cycling Relaxometry and Molecular Dynamics Simulations-The Validity of Relaxation Models
复制标题
用快场循环弛豫法和分子动力学模拟理解核磁共振弛豫的本质-弛豫模型的有效性
DOI：
10.1021/acs.jpclett.0c00087
复制
发表时间：
2020-03-19
影响因子：
5.7
通讯作者：
Steinhauser, Othmar
中科院分区：
文献类型：
--
作者：
Honegger, Philipp;Overbeck, Viviane;Steinhauser, Othmar
快速场循环弛豫法是一种日益普及的核磁共振方法；然而，理论解释仅限于精度不确定的分析模型。我们提出了第一个直接从分子动力学模拟轨迹计算快速场循环偶极耦合的研究。原则上，除其他外，频率分辨色散包含旋转和平移扩散信息。本实验/分子动力学联合研究表明，后者计算的核磁共振性质能忠实地再现实测色散曲线和温度趋势。此外，分子动力学模拟可以通过提供实际的扩散系数和相关时间来验证解释模型的假设。
Fast-field-cycling relaxometry is a nuclear magnetic resonance method growing in popularity; yet, theoretical interpretation is limited to analytical models of uncertain accuracy. We present the first study calculating fast-field-cycling dipolar coupling directly from a molecular dynamics simulation trajectory. In principle, the frequency-resolved dispersion contains both rotational and translational diffusion information, among others. The present joint experimental/molecular dynamics study demonstrates that nuclear magnetic resonance properties calculated from the latter reproduce measured dispersion curves and temperature trends faithfully. Furthermore, molecular dynamics simulations can verify interpretation model assumptions by providing actual diffusion coefficients and correlation times.