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Three-dimensional structure of human β-defensin 28 via homology modelling and molecular dynamics.
- Source :
-
Molecular Simulation . Feb2012, Vol. 38 Issue 2, p90-101. 12p. - Publication Year :
- 2012
-
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. [ABSTRACT FROM PUBLISHER]
Details
- Language :
- English
- ISSN :
- 08927022
- Volume :
- 38
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- Molecular Simulation
- Publication Type :
- Academic Journal
- Accession number :
- 69870453
- Full Text :
- https://doi.org/10.1080/08927022.2011.604854