Allosteric Communication Pathways and Thermal Rectification in PDZ-2 Protein: A Computational Study
作者： Germán A. Miño-Galaz
关键词: Work (thermodynamics) 、 Hydrogen 、 Thermal diffusivity 、 Protein structure 、 Allosteric regulation 、 Biophysics 、 PDZ domain 、 Chemistry 、 Crystallography 、 Turn (biochemistry) 、 Hydrogen bond
摘要: 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 protein through cognate allosteric pathways. This work studied diffusion the well-known PDZ-2 protein, confirmed this has two pathways flows preferentially these. Also, new property was also observed for structures: asymmetrically structures. The underling structure asymmetrical flow normal length hydrogen bond (∼2.85 A) acted as thermal rectifier. In contrast, rectification compromised short bonds (∼2.60 A), giving rise to symmetrical diffusion. Asymmetrical due, on higher scale, local, organization residues that, turn, mediated by hydrogen...
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