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Myosin Function
SimTK

   
Modeling and Simulation of Molecular Motors

We are leveraging the dynamic simulation methods developed to study whole body movement to advance computational biology. Molecular dynamic simulation is currently limited by two related issues: since one typically must integrate the atomic equations of motion starting from the femtosecond timescale, atomistic simulations typically have a limited timescale (picoseconds to nanoseconds for large proteins) and include data rising from the femtosecond vibrational modes, which may be irrelevant to questions of larger scale motions. The methods we are developing address both issues: by coarse-graining and using variable step integrators, our simulations overcome the femtosecond time-step limitation, greatly speeding calculation and removing undesired fast timescale motion. Such techniques could have vast applications in numerous areas in molecular simulation.

A model of a myosin V monomer was created comprising the head and neck with six bound CaM. The spacing and orientation of the CaM on the neck would provide the required stiffness that could contribute to the mechanism of myosin V movement. This work has created the first 3D model of the entire myosin V monomer and provides the basis of future simulations of myosin V function.