Important prior studies have developed quantitative models of these molecular motors at varying levels of molecular detail. Geertsema et al. constructed a Markov state model (MSM) with rate constants fitted to NMR measurements , and evaluated serveral performance metrics such as the average rotation speed and the degree of rotation unidirectionality. Their model provides a valuable perspective of concentration fluxes in the system at a macroscopic level, but does not offer microscopic details beyond the simple dichotomy of stable vs. metastable form. Other studies have considered the microscopic level. Thus, computational studies have used static quantum mechanical (QM) methods that can provide accurate energies , but these are not fully informative about the statistical mechanics of the rotational process. Short molecular dynamics (MD) simulations at the picosecond timescale have also been used to examine the photoisomerization step but not the slower THI step . However, classical MD can now routinely reach the microsecond timescale for such small systems, and thus is directly applicable to the subset of motors with THI rate constants on the microsecond time scale . These motors are more challenging to characterize experimentally, because of their high rates, but they are easier to characterize with classical MD.