pyHVis3D: Visualising Molecular Simulation deduced H-bond networks in 3D: Application to T-cell receptor interactions

<h4>Motivation</h4> <p>Hydrogen bonds (H-bonds) play an essential role for many molecular interactions but are also often transient, making visualizing them in a flexible system challenging.</p> <h4>Results</h4> <p>We provide pyHVis3D which allows for an ea...

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Bibliographic Details
Main Authors: Knapp, B, Alcala, M, Zhang, H, West, C, van der Merwe, p, Deane, C
Format: Journal article
Published: Oxford University Press 2018
Description
Summary:<h4>Motivation</h4> <p>Hydrogen bonds (H-bonds) play an essential role for many molecular interactions but are also often transient, making visualizing them in a flexible system challenging.</p> <h4>Results</h4> <p>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.</p>