Departamento de Química Orgánica, Facultade de Química, Universidade de Santiago de Compostela, Santiago de Compostela, Spain.
Magn Reson Chem. 2012 Dec;50 Suppl 1:S73-9. doi: 10.1002/mrc.3905.
We developed a new program, MSpin-RDC for the analysis of residual dipolar coupling data. This software, specially designed for small molecule analysis, can directly read many molecular-modeling and popular chemistry file formats and accept RDC values as a simple free-format table. Alignment tensor can then be computed by singular value decomposition, as well as predicted using inertia and gyration tensor-based methodologies. Trial structures are then ranked according to their Cornilescu's quality factor (Q) values. Analysis of multiconformational problems and fitting of RDC data to relative populations can be accomplished using the single-tensor approximation.
我们开发了一个新的程序 MSpin-RDC，用于分析残余偶极耦合数据。这个软件是专门为小分子分析设计的，可以直接读取许多分子建模和流行的化学文件格式，并接受 RDC 值作为一个简单的自由格式表格。然后可以通过奇异值分解来计算alignment tensor，也可以使用基于惯性和回转张量的方法来预测。然后根据它们的 Cornilescu 质量因子 (Q) 值对 trial structures 进行排序。使用单张量近似可以完成多构象问题的分析和 RDC 数据与相对丰度的拟合。
