Hydrogen bonds and asymmetrical heat diffusion in a-Helices. A Computational Analysis

TL;DR

This study demonstrates that a-helices exhibit directional heat diffusion due to hydrogen bond orientation, suggesting potential for designing thermal rectification devices and understanding energy flow in proteins.

Contribution

It reveals the heat rectifying behavior of a-helices through molecular dynamics simulations, highlighting hydrogen bond orientation as a key factor.

Findings

Increased thermal diffusivity from C-Terminal to N-Terminal

Hydrogen bond orientation influences heat flow asymmetry

Potential applications in thermal device design

Abstract

In this work, we report the heat rectifying capability of a-helices. Using molecular dynamics simulations we show an increased thermal diffusivity in the C-Terminal to N-Terminal direction of propagation. The origin of this effect seems to be a function of the particular orientation of the hydrogen bonds stabilizing these a-helices. Our results may be relevant for the design of thermal rectification devices for materials science and lend support to the role of normal length hydrogen bonds in the asymmetrical energy flow in proteins.