First-principles design of nanomachines

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.