NDLI: Molecular dynamics simulation exploration of unfolding and refolding of a ten-amino acid miniprotein

Content Provider	Springer Nature Link
Author	Zhao, Guang Jiu Cheng, Chang Li
Copyright Year	2011
Abstract	Steered molecular dynamics simulations are performed to explore the unfolding and refolding processes of CLN025, a 10-residue beta-hairpin. In unfolding process, when CLN025 is pulled along the termini, the force-extension curve goes back and forth between negative and positive values not long after the beginning of simulation. That is so different from what happens in other peptides, where force is positive most of the time. The abnormal phenomenon indicates that electrostatic interaction between the charged termini plays an important role in the stability of the beta-hairpin. In the refolding process, the collapse to beta-hairpin-like conformations is very fast, within only 3.6 ns, which is driven by hydrophobic interactions at the termini, as the hydrophobic cluster involves aromatic rings of Tyr1, Tyr2, Trp9, and Tyr10. Our simulations improve the understanding on the structure and function of this type of miniprotein and will be helpful to further investigate the unfolding and refolding of more complex proteins.Unfolding and refolding processes of CLN025, a 10-residue beta-hairpin, are explored by use of the steered molecular dynamics simulations.
Starting Page	557
Ending Page	565
Page Count	9
File Format	PDF
ISSN	09394451
Journal	Amino Acids
Volume Number	43
Issue Number	2
e-ISSN	14382199
Language	English
Publisher	Springer Vienna
Publisher Date	2011-11-24
Publisher Place	Vienna
Access Restriction	Subscribed
Subject Keyword	Protein folding Protein unfolding Hydrogen bond Beta-hairpin Steered molecular dynamics Analytical Chemistry Biochemical Engineering Neurobiology Biochemistry Proteomics Life Sciences
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Biochemistry Clinical Biochemistry

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