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Article

Structure change of β-hairpin induced by turn optimization: an enhanced sampling molecular dynamics simulation study.

The Journal of chemical physics - 21 Dec 2011

Shao Qiang, Yang Lijiang, Gao Yi Qin

Abstract excerpt

Our previous study showed that for the tested polypeptides which have similar β-hairpin structures but different sequences, their folding free energy pathways are dominantly determined by the turn conformational propensity. In this study, we study how the turn conformational propensity affects the structure of hairpins. The folding of two mutants of GB1p peptide (GB1m2 and GB1m3), which have the optimized turn...

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Identifiers

PMID: 22191904
DOI: 10.1063/1.3668288

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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