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A Cellular Automaton Approach to the Simulation of Active Self-Assembly of Kinesin-Powered Molecular Shuttles

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Biotinylated microtubule filaments partially coated with streptavidin and gliding on surface-adhered kinesin motor proteins converge to form linear "nanowire" and circular "nanospool" structures. We present a cellular automaton simulation tool that models the dynamics of microtubule gliding and interactions. In this method, each microtubule is composed of head, body, and tail segments. The microtubule surface density, lengths, trajectory persistence length, and modes of interaction are dictated by the user. The microtubules are randomly arranged and move across a hexagonal lattice surface with the direction of motion of the head segment being determined probabilistically: the body and tail segments follow the path of the head. The analysis of the motion and interactions allow statistically meaningful data to be obtained regarding the number of generated spools, the radial distribution in the distance between spools, and the average spool circumference which can be compared to experimental results. This technique will aid in predictions of the formation process of nanowires and nanospools. This tool may also be of use in the simulation of other systems exhibiting transport and aggregation.
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Document Type: Research Article

Publication date: October 1, 2011

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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