Solid-state deuterium NMR is well suited to the study of the conformational dynamics of DNA. Deuterium quadrupole echo spectra for a particular motional model can be calculated and matched to the experimental spectrum to extract information on the DNA dynamics; however, doing so can be very time-intensive. The two-axis motion used to model the dynamics of either 2″ or 5′/5″ furanose ring deuteron is particularly complex with up to ten independent variables that can be optimized. Here, we present a program which automates both the input script generation and searches the parameter space for the best fit using a simulated annealing algorithm. The parameter, , provides a relative measure of goodness of fit. This method reduces the overall time to determine the best fit of a line shape to a few days, in most cases, when running on a low-power desktop PC. The automated fitting program presented here can be easily modified to generate input scripts for new models, incorporate a weighting factor to the calculation to emphasize key line shape features, or fit nonsymmetrized data. This adaptable program will make simulation of solid-state deuterium spectra accessible to a broader audience.

中文翻译：

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用于自动模拟 HhaI 蛋白结合位点 DNA 动力学的模拟退火方法

固态氘核磁共振非常适合 DNA 构象动力学的研究。可以计算特定运动模型的氘四极回波谱并将其与实验谱相匹配，以提取有关 DNA 动力学的信息；然而，这样做可能非常耗时。用于模拟 2 英寸或 5 英寸/5 英寸呋喃糖环氘核动力学的两轴运动特别复杂，具有多达 10 个可以优化的独立变量。在这里，我们提出了一个程序，它可以自动生成输入脚本并使用模拟退火算法搜索参数空间以获得最佳拟合。参数，，提供拟合优度的相对度量。在大多数情况下，当在低功耗台式电脑上运行时，此方法可将确定线形状最佳拟合的总时间缩短至几天。这里介绍的自动拟合程序可以轻松修改，以生成新模型的输入脚本，将权重因子纳入计算以强调关键线形特征，或拟合非对称数据。这个适应性强的程序将使更广泛的受众能够模拟固态氘光谱。