Structure-performance relationships for catalysis-driven molecular machinery

Chemically fueled molecular motors are key to life’s most fundamental processes. In recent years, theoretical and experimental insights garnered from chemistry, biology, and physics have led to an understanding of the molecular basis of catalysis-driven motor mechanisms. Unlike their biological counterparts, for which evolutionary baggage and complexity often preclude a complete untangling of the reasons behind particular aspects of their mechanisms, artificial small-molecule motors operate with mechanisms that are entirely knowable. Here, we outline how key performance indicators, such as speed, stalling force, and fuel efficiency, are related to distinct structural and mechanistic features, contextualizing the analysis with both biological and small-molecule examples. These provide rational design principles for functional chemically fueled molecular machinery and benchmarking comparisons with biomolecular machinery. We have made available as a Jupyter notebook an interactive visualization tool that highlights how the key performance indicators change and depend upon the underlying kinetics of chemical fueling: https://github.com/JoaquinBaixerasBuye/Performance-Characteristics-of-Motors.