An in-silico walker

Highlights: • A nanowalker was designed to show kinesin-like autonomous motion. • The nanowalker belongs to a minimalist's design with only three particles. • The chemically-powered walking gait is a result of imbalanced transitions. • This bio-like motility can be realized using engineered nanoparticles. The paradox of biomimetic research is to perform bio-functionality, usually associated with sophisticated structures optimized by nature, with minimal structural complexity for the ease of fabrication. Here we show that a three-particle trimer can exhibit kinesin-like autonomous walk on a track via reactive molecular dynamics simulations. The autonomous motion is due to imbalanced transitions resulting from exothermic catalytic reactions, and the spatial asymmetry from the track. This molecular design can be realized by reproducing the particle–particle interactions in functionalized nano- or colloidal particles. Our results open up the possibility of fabricating bio-mimetic nano-systems in a minimalist approach.