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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.

Original publication

DOI

10.1093/bioinformatics/btx842

Type

Journal article

Journal

Bioinformatics

Publication Date

01/06/2018

Volume

34

Pages

1941 - 1943