Article
The role of the unfolded state in hairpin stability.
Biophysical journal - 1 Dec 2003
Lei Hongxing, Smith Paul E
Abstract excerpt
The effects of a T3S mutation on the stability of a 3:5 beta-hairpin forming peptide (YITNSNGTWT) are investigated. Molecular dynamics simulations in explicit water indicate that the wild-type peptide forms a stable hairpin whereas the T3S mutant does not, in agreement with the experimental data. Thermodynamic integration calculations for the mutation of Thr to Ser suggest that the free-energy changes in the...
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