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pyHVis3D: visualising molecular simulation deduced H-bond networks in 3D: application to T-cell receptor interactions.

Bioinformatics (Oxford, England) - 1 Jun 2018

Knapp Bernhard, Alcala Marta, Zhang Hao, West Clare E, van der Merwe P Anton, Deane Charlotte M

Abstract excerpt

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...

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PMID: 29329361
DOI: 10.1093/bioinformatics/btx842

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