pyHVis3D：在 3D 中可视化分子模拟推断的氢键网络：在 T 细胞受体相互作用中的应用。
pyHVis3D: visualising molecular simulation deduced H-bond networks in 3D: application to T-cell receptor interactions.
机构信息
Department of Statistics, University of Oxford, 24-29 St Giles', Oxford OX1 3LB, UK.
Department of Basic Sciences, International University of Catalonia, Josep Trueta, s/n 08195 Sant Cugat del Vallès, Spain.
出版信息
Bioinformatics. 2018 Jun 1;34(11):1941-1943. doi: 10.1093/bioinformatics/btx842.
MOTIVATION
Hydrogen bonds (H-bonds) play an essential role for many molecular interactions but are also often transient, making visualising them in a flexible system challenging.
RESULTS
We 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 IMPLEMENTATION
pyHVis3D can be downloaded for free from http://opig.stats.ox.ac.uk/resources.
CONTACT
science.bernhard.knapp@gmail.com.
SUPPLEMENTARY INFORMATION
Supplementary data are available at Bioinformatics online.
动机
氢键 (H-bonds) 在许多分子相互作用中起着至关重要的作用，但也常常是瞬间的，这使得在柔性系统中可视化它们具有挑战性。
结果
我们提供了 pyHVis3D，它允许轻松地对分子模拟产生的氢键进行 3D 可视化。我们通过使用它来解释三个 T 细胞受体/肽/MHC 复合物和每个复合物的突变体的实验测量的结合亲和力的变化，展示了 pyHVis3D 的强大功能。
可用性和实现
pyHVis3D 可以免费从 http://opig.stats.ox.ac.uk/resources 下载。
联系信息
science.bernhard.knapp@gmail.com。
补充信息
补充数据可在“Bioinformatics”在线获取。
Zotero 插件