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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Allosteric Communication Pathways and Thermal Rectification in PDZ-2 Protein: A Computational Study

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Mino-Galaz, German A. [1]
Total Authors: 1
[1] Univ Chile, Fac Ciencias, Dept Fis, Grp Nanomat, Santiago - Chile
Total Affiliations: 1
Document type: Journal article
Source: Journal of Physical Chemistry B; v. 119, n. 20, p. 6179-6189, MAY 21 2015.
Web of Science Citations: 19

Allosteric 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 (similar to 2.85 angstrom) that acted as a thermal rectifier. In contrast, thermal rectification was compromised in short hydrogen bonds (similar to 2.60 angstrom), 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. (AU)

FAPESP's process: 13/05475-7 - Computational methods in optimization
Grantee:Sandra Augusta Santos
Support type: Research Projects - Thematic Grants
FAPESP's process: 10/16947-9 - Correlations between dynamics, structure and function in protein: computer simulations and algorithms
Grantee:Leandro Martinez
Support type: Regular Research Grants