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|Title:||Three-dimensional structure of human β-defensin 28 via homology modelling and molecular dynamics||Authors:||Kwak, Sang Kyu
Tay, Derrick Kok Sing
Leong, Susanna Su Jan
|Issue Date:||2012||Source:||Chen, 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.||Series/Report no.:||Molecular simulation||Abstract:||The 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.||URI:||https://hdl.handle.net/10356/101877
|DOI:||10.1080/08927022.2011.604854||Rights:||© 2012 Taylor & Francis.||Fulltext Permission:||none||Fulltext Availability:||No Fulltext|
|Appears in Collections:||SCBE Journal Articles|
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