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...
| Main Authors: | , , , , , |
|---|---|
| Format: | Journal article |
| Published: |
Oxford University Press
2018
|
| _version_ | 1797071747891068928 |
|---|---|
| author | Knapp, B Alcala, M Zhang, H West, C van der Merwe, p Deane, C |
| author_facet | Knapp, B Alcala, M Zhang, H West, C van der Merwe, p Deane, C |
| author_sort | Knapp, B |
| collection | OXFORD |
| description | <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> |
| first_indexed | 2024-03-06T22:57:39Z |
| format | Journal article |
| id | oxford-uuid:60fbcb7c-5c92-4f17-a771-a40f08a16724 |
| institution | University of Oxford |
| last_indexed | 2024-03-06T22:57:39Z |
| publishDate | 2018 |
| publisher | Oxford University Press |
| record_format | dspace |
| spelling | oxford-uuid:60fbcb7c-5c92-4f17-a771-a40f08a167242022-03-26T17:56:44ZpyHVis3D: Visualising Molecular Simulation deduced H-bond networks in 3D: Application to T-cell receptor interactionsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:60fbcb7c-5c92-4f17-a771-a40f08a16724Symplectic Elements at OxfordOxford University Press2018Knapp, BAlcala, MZhang, HWest, Cvan der Merwe, pDeane, C <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> |
| spellingShingle | Knapp, B Alcala, M Zhang, H West, C van der Merwe, p Deane, C pyHVis3D: Visualising Molecular Simulation deduced H-bond networks in 3D: Application to T-cell receptor interactions |
| title | pyHVis3D: Visualising Molecular Simulation deduced H-bond networks in 3D: Application to T-cell receptor interactions |
| title_full | pyHVis3D: Visualising Molecular Simulation deduced H-bond networks in 3D: Application to T-cell receptor interactions |
| title_fullStr | pyHVis3D: Visualising Molecular Simulation deduced H-bond networks in 3D: Application to T-cell receptor interactions |
| title_full_unstemmed | pyHVis3D: Visualising Molecular Simulation deduced H-bond networks in 3D: Application to T-cell receptor interactions |
| title_short | pyHVis3D: Visualising Molecular Simulation deduced H-bond networks in 3D: Application to T-cell receptor interactions |
| title_sort | pyhvis3d visualising molecular simulation deduced h bond networks in 3d application to t cell receptor interactions |
| work_keys_str_mv | AT knappb pyhvis3dvisualisingmolecularsimulationdeducedhbondnetworksin3dapplicationtotcellreceptorinteractions AT alcalam pyhvis3dvisualisingmolecularsimulationdeducedhbondnetworksin3dapplicationtotcellreceptorinteractions AT zhangh pyhvis3dvisualisingmolecularsimulationdeducedhbondnetworksin3dapplicationtotcellreceptorinteractions AT westc pyhvis3dvisualisingmolecularsimulationdeducedhbondnetworksin3dapplicationtotcellreceptorinteractions AT vandermerwep pyhvis3dvisualisingmolecularsimulationdeducedhbondnetworksin3dapplicationtotcellreceptorinteractions AT deanec pyhvis3dvisualisingmolecularsimulationdeducedhbondnetworksin3dapplicationtotcellreceptorinteractions |