dc.contributor.authorChen, Wenwen
dc.contributor.authorTay, Derrick Kok Sing
dc.contributor.authorLeong, Susanna Su Jan
dc.contributor.authorKwak, Sang Kyu
dc.date.accessioned2013-07-10T08:37:56Z
dc.date.available2013-07-10T08:37:56Z
dc.date.copyright2012en_US
dc.date.issued2012
dc.identifier.citationChen, W., Tay, D. K. S., Leong, S. S. J., Kwak, S. K. (2012). Three-dimensional structure of human β-defensin 28 via homology modelling and molecular dynamics. Molecular simulation, 38(2), 90-101.
dc.identifier.urihttp://hdl.handle.net/10220/11140
dc.description.abstractThe 3D structure of the human β-defensin 28 (HBD-28) has been investigated via homology modelling and molecular dynamics (MD) approach. With known high-resolution structures of HBD-2 and -3, single- and multiple-template sequence alignments are applied to find highly probable candidates for HBD-28, which are in turn refined through MD simulations in pure water and 50% trifluoroethanol/water mixture. The models obtained from homology modelling were assessed by protein structure validation software suite, which includes Procheck, MolProbity, Verify-3D and various structure validation tools. We found that modelling quality is proportionally related to the sequence alignment accuracy. In comparison with circular dichroism experimental data as well as stabilities of β-sheets and α-helix, HBD-28 with a reliable 3D structure was found.en_US
dc.language.isoenen_US
dc.relation.ispartofseriesMolecular simulationen_US
dc.rights© 2012 Taylor & Francis.en_US
dc.titleThree-dimensional structure of human β-defensin 28 via homology modelling and molecular dynamicsen_US
dc.typeJournal Article
dc.contributor.schoolSchool of Chemical and Biomedical Engineeringen_US
dc.identifier.doihttp://dx.doi.org/10.1080/08927022.2011.604854


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