# Topology, Landscapes, and Biomolecular Energy Transport

## TL;DR

This paper explores how the topology and nonlinear dynamics of biomolecular energy landscapes influence transient thermal transport, revealing insights into energy migration and biomolecular function through advanced simulations and analysis.

## Contribution

It introduces a novel approach linking energy landscape topology to thermal transport in biomolecules, enabling detailed analysis of energy migration mechanisms.

## Key findings

- Transport pathways are determined by molecular contact topology.
- Nonlinear processes dominate over coherent transport at short scales.
- Vibrational energy transport probes biomolecular dynamics.

## Abstract

While ubiquitous, energy redistribution remains a poorly understood facet of the nonequilibrium thermodynamics of biomolecules. At the molecular level, finite-size effects, pronounced nonlinearities, and ballistic processes produce behavior that diverges from the macroscale. Here, we show that transient thermal transport reflects macromolecular energy landscape architecture through the topological characteristics of molecular contacts and the nonlinear processes that mediate dynamics. While the former determines transport pathways via pairwise interactions, the latter reflects frustration within the landscape for local conformational rearrangements. Unlike transport through small-molecule systems, such as alkanes, nonlinearity dominates over coherent processes at even quite short time- and length-scales. Our exhaustive all-atom simulations and novel local-in-time and space analysis, applicable to both theory and experiment, permit dissection of energy migration in biomolecules. The approach demonstrates that vibrational energy transport can probe otherwise inaccessible aspects of macromolecular dynamics and interactions that underly biological function.