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Experiments and comprehensive simulations of the formation of a helical turn
dc.contributor.author | Jas, Gouri S. | |
dc.contributor.author | Hegefeld, Wendy A. | |
dc.contributor.author | Májek, Peter | |
dc.contributor.author | Kuczera, Krzysztof | |
dc.contributor.author | Elber, Ron | |
dc.date.accessioned | 2017-04-27T19:07:37Z | |
dc.date.available | 2017-04-27T19:07:37Z | |
dc.date.issued | 2012-06-14 | |
dc.identifier.citation | Jas, G. S., Hegefeld, W., Májek, P., Kuczera, K., & Elber, R. (2012). Experiments and comprehensive simulations of the formation of a helical turn. The Journal of Physical Chemistry. B, 116(23), 6598–6610. http://doi.org/10.1021/jp211645s | en_US |
dc.identifier.uri | http://hdl.handle.net/1808/23845 | |
dc.description.abstract | We consider the kinetics and thermodynamics of a helical turn formation in the peptide Ac-WAAAH-NH2. NMR measurements indicate that the peptide has significant tendency to form a structure of a helical turn, while temperature dependent CD establishes the helix fraction at different temperatures. Molecular Dynamics and Milestoning simulations agree with experimental observables and suggests an atomically detailed picture for the turn formation. Using a network representation two alternative mechanisms of folding are identified: (i) a direct cooperative mechanism from the unfolded to the folded state without intermediate formation of hydrogen bonds and (ii) an indirect mechanism with structural intermediates with two residues in a helical conformation. This picture is consistent with kinetic measurements that reveal two experimental time scales of sub nanosecond and several nanoseconds. | en_US |
dc.publisher | American Chemical Society | en_US |
dc.rights | This document is the Accepted Manuscript version of a Published Work that appeared in final form in the Journal of Physical Chemistry B, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/jp211645s. | en_US |
dc.subject | Folding | en_US |
dc.subject | Pentatpeptide | en_US |
dc.subject | Molecular Dynamics | en_US |
dc.subject | NMR | en_US |
dc.subject | Circular dichroism | en_US |
dc.subject | Milestoning | en_US |
dc.title | Experiments and comprehensive simulations of the formation of a helical turn | en_US |
dc.type | Article | en_US |
kusw.kuauthor | Kuczera, Krzysztof | |
kusw.kudepartment | Molecular Biosciences | en_US |
kusw.kudepartment | Chemistry | en_US |
dc.identifier.doi | 10.1021/jp211645s | en_US |
kusw.oaversion | Scholarly/refereed, author accepted manuscript | en_US |
kusw.oapolicy | This item meets KU Open Access policy criteria. | en_US |
dc.identifier.pmid | PMC3361543 | en_US |
dc.rights.accessrights | openAccess |