Show simple item record

dc.contributor.authorWinger, M.en_US
dc.contributor.authorYu, H.en_US
dc.contributor.authorRedfield, C.en_US
dc.contributor.authorvan Gunsteren, W.en_US
dc.date.accessioned2017-04-24T13:40:27Z
dc.date.available2017-04-24T13:40:27Z
dc.date.issued2007en_US
dc.date.modified2011-05-30T06:55:55Z
dc.identifier.issn08927022en_US
dc.identifier.doi10.1080/08927020701613623en_AU
dc.identifier.urihttp://hdl.handle.net/10072/38861
dc.description.abstractThe human protein interleukin-4 (IL-4) has been simulated at two different pH values 2 and 6, with different amounts of counterions present in the aqueous solution, and with two different force-field parameter sets using molecular dynamics simulation with the aim of validation of force field and simulation set-up by comparison to experimental nuclear magnetic resonance data, such as proton-proton nuclear Overhauser effect (NOE) distance bounds, 3J(HN,HCa) coupling constants and backbone N-H order parameters. Thirteen simulations varying in the length from 3 to 7 ns are compared. At pH 6 both force-field parameter sets used do largely reproduce the NOE's and order parameters, the GROMOS 45A3 set slightly better than the GROMOS 53A6 set. 3J values predicted from the simulation agree less well with experimental values. At pH 2 the protein unfolds, unless counterions are explicitly present in the system, but even then the agreement with experiment is worse than at pH 6. When simulating a highly charged protein, such as IL-4 at pH 2, the inclusion of counterions in the simulation seems mandatory.en_US
dc.description.peerreviewedYesen_US
dc.description.publicationstatusYesen_AU
dc.languageEnglishen_US
dc.language.isoen_AU
dc.publisherTaylor & Francisen_US
dc.publisher.placeUnited Kingdomen_US
dc.relation.ispartofstudentpublicationNen_AU
dc.relation.ispartofpagefrom1143en_US
dc.relation.ispartofpageto1154en_US
dc.relation.ispartofissue14en_US
dc.relation.ispartofjournalMolecular Simulationen_US
dc.relation.ispartofvolume33en_US
dc.rights.retentionYen_AU
dc.subject.fieldofresearchBiological Sciences not elsewhere classifieden_US
dc.subject.fieldofresearchcode069999en_US
dc.titleMolecular dynamics simulation of human interleukin-4: Comparison with NMR data and effect of pH, counterions and force field on tertiary structure stabilityen_US
dc.typeJournal articleen_US
dc.type.descriptionC1 - Peer Reviewed (HERDC)en_US
dc.type.codeC - Journal Articlesen_US
gro.date.issued2007
gro.hasfulltextNo Full Text


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

  • Journal articles
    Contains articles published by Griffith authors in scholarly journals.

Show simple item record