Abstract:
:Peptides are frequently used model systems for protein folding. They are also gaining increased importance as therapeutics. Here, the ability of molecular dynamics (MD) simulation for describing the structure and dynamics of β-hairpin peptides was investigated, with special attention given to the impact of a single interstrand sidechain to sidechain interaction. The MD trajectories were compared to structural information gained from solution NMR. By assigning frames from restraint-free MD simulations to an intuitive hydrogen bond on/off pattern, folding ratios and folding pathways were predicted. The computed molecular model successfully reproduces the folding ratios determined by NMR, indicating that MD simulation may be straightforwardly used as a screening tool in β-hairpin design.
journal_name
Biopolymersjournal_title
Biopolymersauthors
Niebling S,Danelius E,Brath U,Westenhoff S,Erdélyi Mdoi
10.1002/bip.22671subject
Has Abstractpub_date
2015-11-01 00:00:00pages
703-6issue
6eissn
0006-3525issn
1097-0282journal_volume
104pub_type
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