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Three-dimensional structure of human β-defensin 28 via homology modelling and molecular dynamics

หน่วยงาน Nanyang Technological University, Singapore

รายละเอียด

ชื่อเรื่อง : Three-dimensional structure of human β-defensin 28 via homology modelling and molecular dynamics
นักวิจัย : Chen, Wenwen , Tay, Derrick Kok Sing , Leong, Susanna Su Jan , Kwak, Sang Kyu
คำค้น : -
หน่วยงาน : Nanyang Technological University, Singapore
ผู้ร่วมงาน : -
ปีพิมพ์ : 2555
อ้างอิง : 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. , http://hdl.handle.net/10220/11140 , http://dx.doi.org/10.1080/08927022.2011.604854
ที่มา : -
ความเชี่ยวชาญ : -
ความสัมพันธ์ : Molecular simulation
ขอบเขตของเนื้อหา : -
บทคัดย่อ/คำอธิบาย :

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.

บรรณานุกรม :
Chen, Wenwen , Tay, Derrick Kok Sing , Leong, Susanna Su Jan , Kwak, Sang Kyu . (2555). Three-dimensional structure of human β-defensin 28 via homology modelling and molecular dynamics.
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Chen, Wenwen , Tay, Derrick Kok Sing , Leong, Susanna Su Jan , Kwak, Sang Kyu . 2555. "Three-dimensional structure of human β-defensin 28 via homology modelling and molecular dynamics".
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Chen, Wenwen , Tay, Derrick Kok Sing , Leong, Susanna Su Jan , Kwak, Sang Kyu . "Three-dimensional structure of human β-defensin 28 via homology modelling and molecular dynamics."
    กรุงเทพมหานคร : Nanyang Technological University, Singapore, 2555. Print.
Chen, Wenwen , Tay, Derrick Kok Sing , Leong, Susanna Su Jan , Kwak, Sang Kyu . Three-dimensional structure of human β-defensin 28 via homology modelling and molecular dynamics. กรุงเทพมหานคร : Nanyang Technological University, Singapore; 2555.