Analyzing three-dimensional movements of molecular shuttles driven by kinesin with computer simulation

Motor protein kinesin has been utilized as nano-and microscale material transport system (so-called molecular shuttles driven by kinesin motors). Successful transports rely on guidance of molecular shuttles movements with microfabricated guiding tracks. Predictions of guiding probability at the boundaries are important in designing microfabricated tracks. In this study, we computed the guiding probabilities for three different guiding tracks with our simulation:(1) tracks with selective absorption of kinesins (chemical tracks); (2) tracks with microfabricated guiding walls covered with kinesins (topographic tracks); and (3) tracks with microfabriacted guiding wall without adsorption of kinesins (combined tracks). We reproduced experimental guiding probabilities qualitatively, and revealed mechanisms of the guidance and the dissociation of the shuttles at the boundary by visualizing the movements of the microtubules with a three-dimensional simulation.