pyHVis3D: visualising molecular simulation deduced H-bond networks in 3D: application to T-cell receptor interactions.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 29329361.
- Also identified by DOI 10.1093/bioinformatics/btx842.
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Abstract
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. 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. pyHVis3D can be downloaded for free from http://opig.stats.ox.ac.uk/resources. science.bernhard.knapp@gmail.com. Supplementary data are available at Bioinformatics online.
Medical subject headings
- Computational Biology
- Molecular Dynamics Simulation
- Receptors, Antigen, T-Cell
- Software