First-principles design of nanomachines

TL;DR

This paper introduces a framework for designing nano-machines inspired by proteins, showing that simple chain molecules can spontaneously switch between different geometries due to inherent anisotropy and local coupling.

Contribution

It presents a predictive design approach for nano-machines based on fundamental physical principles, demonstrating protein-like behavior in simple chain models.

Findings

Simple chain molecules can spontaneously switch geometries.

Inherent anisotropy and local coupling are key for machine-like behavior.

Protein-like conformational switching can occur in minimal models.

Abstract

Learning from nature's amazing molecular machines, globular proteins, we present a framework for the predictive design of nano-machines. We show that the crucial ingredients for a chain molecule to behave as a machine are its inherent anisotropy and the coupling between the local Frenet coordinate reference frames of nearby monomers. We demonstrate that, even in the absence of heterogeneity, protein-like behavior is obtained for a simple chain molecule made up of just thirty hard spheres. This chain spontaneously switches between two distinct geometries, a single helix and a dual helix, merely due to thermal fluctuations.