Paramagpy: software for fitting magnetic susceptibility tensors using paramagnetic effects measured in NMR spectra.
Paramagpy: software for fitting magnetic susceptibility tensors using paramagnetic effects measured in NMR spectra.
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Paramagpy：用于使用NMR光谱中测得的顺磁效应拟合磁敏感性张量的软件。
DOI：
10.5194/mr-1-1-2020
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Otting G
中科院分区：
文献类型：
--
作者：
Orton HW;Huber T;Otting G
具有快弛豫电子的顺磁性金属离子在其结合的分子的核磁共振谱中产生准接触位移(PCS)、剩余偶极耦合(RDC)、顺磁驰豫增强(PRES)和互相关驰豫(CCR)。这些效应提供了分子的长程结构信息，这些分子配备了此类金属离子的结合部位。在这里，我们介绍了新的开源软件Parallagpy，它是用Python3编写的，具有图形用户界面。Paramagpy结合了目前可用的不同程序的功能，支持使用PCS、RDC、PRE和CCR数据以及蛋白质数据库(PDB)格式的分子坐标来拟合磁化率张量，包括一个方便的图形用户界面。Paramagpy使用高效的拟合算法来避免局部极小值，并支持对因化学位移张量的互相关效应而产生的反向计算的PCS和预数据进行修正。源代码可从10.5281/zenod.3594568获得。
Paramagnetic metal ions with fast-relaxing electrons generate pseudocontact shifts (PCSs), residual dipolar couplings (RDCs), paramagnetic relaxation enhancements (PREs) and cross-correlated relaxation (CCR) in the nuclear magnetic resonance (NMR) spectra of the molecules they bind to. These effects offer long-range structural information in molecules equipped with binding sites for such metal ions. Here we present the new open-source software Paramagpy, which has been written in Python 3 with a graphic user interface. Paramagpy combines the functionalities of different currently available programs to support the fitting of magnetic susceptibility tensors using PCS, RDC, PRE and CCR data and molecular coordinates in Protein Data Bank (PDB) format, including a convenient graphical user interface. Paramagpy uses efficient fitting algorithms to avoid local minima and supports corrections to back-calculated PCS and PRE data arising from cross-correlation effects with chemical shift tensors. The source code is available from 10.5281/zenodo.3594568 .