Allosteric communication pathways and thermal rectification in pdz-2 protein: A computational study

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dc.contributor.authorMiño-Galaz, Germán A.
dc.date.accessioned2023-05-31T16:58:34Z
dc.date.available2023-05-31T16:58:34Z
dc.date.issued2015-05
dc.descriptionIndexación: Scopuses
dc.description.abstractAllosteric communication in proteins is a fundamental and yet unresolved problem of structural biochemistry. Previous findings, from computational biology (Ota, N.; Agard, D. A. J. Mol. Biol. 2005, 351, 345?354), have proposed that heat diffuses in a protein through cognate protein allosteric pathways. This work studied heat diffusion in the well-known PDZ-2 protein, and confirmed that this protein has two cognate allosteric pathways and that heat flows preferentially through these. Also, a new property was also observed for protein structures: heat diffuses asymmetrically through the structures. The underling structure of this asymmetrical heat flow was a normal length hydrogen bond (?2.85 Å) that acted as a thermal rectifier. In contrast, thermal rectification was compromised in short hydrogen bonds (?2.60 Å), giving rise to symmetrical thermal diffusion. Asymmetrical heat diffusion was due, on a higher scale, to the local, structural organization of residues that, in turn, was also mediated by hydrogen bonds. This asymmetrical/symmetrical energy flow may be relevant for allosteric signal communication directionality in proteins and for the control of heat flow in materials science. © 2015 American Chemical Society.es
dc.description.urihttps://pubs-acs-org.recursosbiblioteca.unab.cl/doi/10.1021/acs.jpcb.5b02228
dc.identifier.citationJournal of Physical Chemistry B Volume 119, Issue 20, Pages 6179 - 618921 May 2015es
dc.identifier.doi10.1021/acs.jpcb.5b02228
dc.identifier.issn1520-6106
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/50182
dc.language.isoenes
dc.publisherJPCBFes
dc.rights.licenseAtribución 4.0 Internacional (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.subjectMolecular Relaxationes
dc.subjectInfrared Spectroscopyes
dc.subjectMolecular Dynamicses
dc.titleAllosteric communication pathways and thermal rectification in pdz-2 protein: A computational studyes
dc.typeArtículoes
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