Hydrogen bonds and asymmetrical heat diffusion in alpha-helices. A computational analysis

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 alpha-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.