Hydrogen Bonds and Heat Diffusion in alpha-Helices: A Computational Study

Miño, German; Barriga, Raul; Gutierrez, Gonzalo

Abstract

Recent evidence has shown a correlation between the heat diffusion pathways and the known allosteric communication pathways in proteins. Allosteric communication in proteins is a central, yet unsolved, problem in biochemistry, and the study and characterization of the structural determinants that mediate energy transfer among different parts of proteins is of major importance. In this work, we characterized the role of hydrogen bonds in diffusivity of thermal energy for two sets of a-helices with different abilities to form hydrogen bonds. These hydrogen bonds can be a constitutive part of the a-helices or can arise from the lateral chains. In our in vacuo simulations, it was observed that alpha-helices with a higher possibility of forming hydrogen bonds also had higher rates of thermalization. Our simulations also revealed that heat readily flowed through atoms involved in hydrogen bonds. As a general conclusion, according to our simulations, hydrogen bonds fulfilled an important role in heat diffusion in structural patters of proteins.

Más información

Título según WOS: Hydrogen Bonds and Heat Diffusion in alpha-Helices: A Computational Study
Título según SCOPUS: Hydrogen bonds and heat diffusion in ?-helices: A computational study
Título de la Revista: JOURNAL OF PHYSICAL CHEMISTRY B
Volumen: 118
Número: 34
Editorial: AMER CHEMICAL SOC
Fecha de publicación: 2014
Página de inicio: 10025
Página final: 10034
Idioma: English
URL: http://pubs.acs.org/doi/abs/10.1021/jp503420e
DOI:

10.1021/jp503420e

Notas: ISI, SCOPUS