Simulating the dynamics of the mechanochemical cycle of myosin-V

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Abstract

The detailed dynamics of the cycle of myosin-V are explored by simulation approaches, examining the nature of the energy-driven motion. Our study started with Langevin dynamics (LD) simulations on a very coarse landscape with a single rate-limiting barrier and reproduced the stall force and the hand-over-hand dynamics. We then considered a more realistic landscape and used timedependent Monte Carlo (MC) simulations that allowed trajectories long enough to reproduce the force/velocity characteristic sigmoidal correlation, while also reproducing the hand-over-hand motion. Overall, our study indicated that the notion of a downhill lever-up to lever-down process (popularly known as the powerstroke mechanism) is the result of the energetics of the complete myosin-V cycle and is not the source of directional motion or force generation on its own. The present work further emphasizes the need to use well-defined energy landscapes in studying molecular motors in general and myosin in particular.

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Mukherjee, S., Alhadeff, R., & Warshel, A. (2017). Simulating the dynamics of the mechanochemical cycle of myosin-V. Proceedings of the National Academy of Sciences of the United States of America, 114(9), 2259–2264. https://doi.org/10.1073/pnas.1700318114

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