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dc.contributor.authorBurke, David F.
dc.contributor.authorMantell, Rosemary G.
dc.contributor.authorPitt, Catherine E.
dc.contributor.authorWales, David J.
dc.date.accessioned2020-10-09T16:18:22Z
dc.date.available2020-10-09T16:18:22Z
dc.date.issued2020-09-25
dc.date.submitted2020-06-22
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/311300
dc.description.abstractThe conformational change associated with membrane fusion for Influenza A Hemagglutinin is investigated with a model based upon pre- and post-fusion structures of the HA2 component. We employ computational methods based on the potential energy landscape framework to obtain an initial path connecting these two end points, which provides the starting point for refinement of a kinetic transition network. Here we employ discrete path sampling, which provides access to the experimental time and length scales via geometry optimization techniques to identify local minima and the transition states that connect them. We then analyse the distinct phases of the predicted pathway in terms of structure and energetics, and compare with available experimental data and previous simulations. Our results provide the foundations for future work, which will address the effect of mutations, changes in pH, and incorporation of additional components, especially the HA1 chain and the fusion peptide.
dc.languageen
dc.publisherFrontiers Media S.A.
dc.rightsAttribution 4.0 International (CC BY 4.0)en
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/en
dc.subjectChemistry
dc.subjectenergy landscape
dc.subjectrare event algorithms
dc.subjectinfluenza
dc.subjectmembrane fusion
dc.subjectdiscrete path sampling
dc.titleEnergy Landscape for the Membrane Fusion Pathway in Influenza A Hemagglutinin From Discrete Path Sampling
dc.typeArticle
dc.date.updated2020-10-09T16:18:21Z
prism.publicationNameFrontiers in Chemistry
prism.volume8
dc.identifier.doi10.17863/CAM.58390
dcterms.dateAccepted2020-08-19
rioxxterms.versionofrecord10.3389/fchem.2020.575195
rioxxterms.versionVoR
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by/4.0/
dc.identifier.eissn2296-2646


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Attribution 4.0 International (CC BY 4.0)
Except where otherwise noted, this item's licence is described as Attribution 4.0 International (CC BY 4.0)