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dc.contributor.authorKuczera, Krzysztof
dc.contributor.authorJas, Gouri S.
dc.contributor.authorElber, Ron
dc.date.accessioned2017-04-27T17:55:45Z
dc.date.available2017-04-27T17:55:45Z
dc.date.issued2009-01-02
dc.identifier.citationKuczera, K., Jas, G. S., & Elber, R. (2009). The kinetics of helix unfolding: Molecular dynamics simulations with Milestoning. The Journal of Physical Chemistry. A, 113(26), 7461–7473. http://doi.org/10.1021/jp900407wen_US
dc.identifier.urihttp://hdl.handle.net/1808/23837
dc.description.abstractThe unfolding process of a helical heteropeptide is studied by computer simulation in explicit solvent. A combination of a functional optimization to determine the reaction coordinate and short time trajectories between “Milestones” is used to study the kinetic of the unfolding. One hundred unfolding trajectories along three different unfolding pathways are computed between all nearby Milestones providing adequate statistics to compute the overall first passage time. The radius of gyration is smaller for intermediate configurations compared to the initial and final states suggesting that the kinetics (but not the thermodynamics) is sensitive to pressure. The transitions are dominated by local bond rotations (the ψ dihedral angle) that are assisted by significant nonmonotonic fluctuations of nearby torsions. The most effective unfolding pathway is via the N-terminal.en_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in the Journal of Physical Chemistry A, 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/jp900407w.en_US
dc.titleThe Kinetics of helix unfolding: Molecular dynamics simulations with Milestoningen_US
dc.typeArticleen_US
kusw.kuauthorKuczera, Krzysztof
kusw.kudepartmentMolecular Biosciencesen_US
dc.identifier.doi10.1021/jp900407wen_US
kusw.oaversionScholarly/refereed, author accepted manuscripten_US
kusw.oapolicyThis item meets KU Open Access policy criteria.en_US
dc.identifier.pmidPMC2710242en_US
dc.rights.accessrightsopenAccess


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