Molecular dynamics folding simulation of β-hairpins from protein G

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Title:	Molecular dynamics folding simulation of β-hairpins from protein G
Authors:	Fatahiya, Mohamed Tap Ameera, Ishak Ragheed, Hussam Nurul Bahiyah, Ahmad Khairudin fatahiyamohdtap@yahoo.com nurulbahiyah@ic.utm.my
Keywords:	Molecular Dynamics (MD) Protein folding Protein G
Issue Date:	27-Feb-2012
Publisher:	Institute of Electrical and Electronics Engineers (IEEE)
Citation:	p. 123-128
Series/Report no.:	Proceedings of the International Conference on Biomedical Engineering (ICoBE 2012)
Abstract:	The structure and trajectories of the 41–56 β-hairpins from the protein G (PDB ID: 1GB1) has been studied using Molecular Dynamics (MD) simulation. The purpose of this project is to investigate the pathway of the folding process. The simulation was run at 325 K for 50ns. The linear chain of the protein sequence became completely folded to β-hairpin structure at nearly 40ns. There were 18 interactions of hydrogen Bonds involved in the model. The model was aligned to the Nuclear Magnetic Resonance (NMR) structure with the RMSD value of 3.05 Å for overall structure and 1.04 Å for the turning part. The values of RMSD showed the comparison of the model and the native structure.
Description:	Link to publisher's homepage at http://ieeexplore.ieee.org/
URI:	http://ezproxy.unimap.edu.my:2080/stamp/stamp.jsp?tp=&arnumber=6178968 http://dspace.unimap.edu.my/123456789/20839
ISBN:	978-145771989-9
Appears in Collections:	Conference Papers

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