pyHVis3D: visualising molecular simulation deduced H-bond networks in 3D: application to T-cell receptor interactions.
pyHVis3D: visualising molecular simulation deduced H-bond networks in 3D: application to T-cell receptor interactions.
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pyHVis3D：可视化分子模拟推导的 3D 氢键网络：应用于 T 细胞受体相互作用。
DOI：
10.1093/bioinformatics/btx842
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
Knapp B
中科院分区：
文献类型：
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作者：
Knapp B
氢键（h -键）在许多分子相互作用中起着至关重要的作用，但也往往是短暂的，这使得在灵活的系统中可视化它们具有挑战性。结果我们提供pyHVis3D，它允许一个容易的解释由分子模拟产生的氢键的3D可视化。我们通过使用pyHVis3D来解释实验测量的三种t细胞受体/肽/MHC复合物和每种复合物的突变体的结合亲和力的变化，从而证明了pyHVis3D的功能。可用性和实现pyhvis3d可从http://opig.stats.ox.ac.uk/resources.Supplementary上免费下载information补充数据可在bioinformatics online上获得。
MotivationHydrogen bonds (H-bonds) play an essential role for many molecular interactions but are also often transient, making visualising them in a flexible system challenging.ResultsWe provide pyHVis3D which allows for an easy to interpret 3D visualisation of H-bonds resulting from molecular simulations. We demonstrate the power of pyHVis3D by using it to explain the changes in experimentally measured binding affinities for three T-cell receptor/peptide/MHC complexes and mutants of each of these complexes.Availability and implementationpyHVis3D can be downloaded for free from http://opig.stats.ox.ac.uk/resources.Supplementary informationSupplementary data are available atBioinformaticsonline.