Emanuele Penocchio (@epenocchio.bsky.social)

If you've ever read about molecular motors, you've probably wondered about "power strokes." We looked into that by simulating a catalysis-driven molecular motor explicitly 🧐 I am super happy to share my latest work with Alex, Geyao, and Todd @nuchemistry.bsky.social pubs.acs.org/doi/10.1021/...

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Power Strokes in Molecular Motors: Predictive, Irrelevant, or Somewhere in Between? For several decades, molecular motor directionality has been rationalized in terms of the free energy of molecular conformations visited before and after the motor takes a step, a so-called power stroke mechanism with analogues in macroscopic engines. Despite theoretical and experimental demonstrations of its flaws, the power stroke language is quite ingrained, and some communities still value power stroke intuition. By building a catalysis-driven motor into simulated numerical experiments, we here systematically report on how directionality responds when the motor is modified accordingly to power stroke intuition. We confirm that the power stroke mechanism generally does not predict motor directionality. Nevertheless, the simulations illustrate that the relative stability of molecular conformations should be included as a potential design element to adjust the motor directional bias. Though power strokes are formally unimportant for determining directionality, we show that practical attempts to alter a power stroke have side effects that can in fact alter the bias. The change in the bias can align with what power stroke intuition would have suggested, offering a potential explanation for why the flawed power stroke mechanism can retain apparent utility when engineering specific systems. https://pubs.acs.org/doi/10.1021/jacs.4c14481