Folding Mechanism of Beta-Hairpin Trpzip2: Heterogeneity, Transition State and Folding Pathways
نویسندگان
چکیده
منابع مشابه
Folding Mechanism of Beta-Hairpin Trpzip2: Heterogeneity, Transition State and Folding Pathways
We review the studies on the folding mechanism of the beta-hairpin tryptophan zipper 2 (trpzip2) and present some additional computational results to refine the picture of folding heterogeneity and pathways. We show that trpzip2 can have a two-state or a multi-state folding pattern, depending on whether it folds within the native basin or through local state basins on the high-dimensional free ...
متن کاملObservation of multiple folding pathways of beta-hairpin trpzip2 from independent continuous folding trajectories
MOTIVATION After 10-year investigations, the folding mechanisms of beta-hairpins are still under debate. Experiments strongly support zip-out pathway, while most simulations prefer the hydrophobic collapse model (including middle-out and zip-in pathways). In this article, we show that all pathways can occur during the folding of beta-hairpins but with different probabilities. The zip-out pathwa...
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Pietro Faccioli∗,1, 2 Alice Lonardi, 3 and Henri Orland Dipartimento di Fisica, Universitá degli Studi di Trento, Via Sommarive 14, Povo (Trento) Italy, I-38100. I.N.F.N., Gruppo Collegato di Trento, Via Sommarive 14, Povo (Trento) Italy, I-38100. Dipartimento di Scienze e Tecnologie Chimiche, Universitá di Roma Tor Vergata, Via della Ricerca Scientifica I-00133 Rome, Italy Institut de Physique...
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We have carried out extensive all atom explicit solvent simulations of the high-temperature folding and unfolding of the trpzip2 beta-hairpin peptide and examined the resulting trajectories for evidence of folding via a reptation mechanism. Over 300 microcanonical simulations of 10 ns each were initiated from a Boltzmann ensemble of conformations at 425 K. Though we observed numerous folding an...
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We examine the dynamical (un)folding pathways of the C-terminal beta-hairpin of protein G-B1 at room temperature in explicit solvent, by employing transition path sampling algorithms. The path ensembles contain information on the folding kinetics, including solvent motion. We determine the transition state ensembles for the two main transitions: 1), the hydrophobic collapse; and 2), the backbon...
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ژورنال
عنوان ژورنال: International Journal of Molecular Sciences
سال: 2009
ISSN: 1422-0067
DOI: 10.3390/ijms10062838