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Title: Three-dimensional structure of human β-defensin 28 via homology modelling and molecular dynamics
Authors: Kwak, Sang Kyu
Chen, Wenwen
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.
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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