Exploring chemo-mechanical transduction in the myosin molecular motor through computer simulations

Abstract : Life relies on free energy conversions performed by molecular machines. Among them, myosin couples the hydrolysis of ATP to force production on actin through a swing of a « lever-arm ». Completing the cycle requires a regeneration step, the recovery stroke, in which the motor returns to its armed configuration and hydrolyzes ATP. Understanding this chemo-mechanical coupling is critical to unravel the functioning principles of molecular motors. In this thesis, we tackle the problem using molecular simulations. Capitalizing on a new crystal structure of myosin VI, we propose an original mechanism for the recovery stroke in which the re-priming of the lever arm is driven by thermal fluctuations and precedes the closure of the active site, unlike previously accepted models.
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Florian Blanc. Exploring chemo-mechanical transduction in the myosin molecular motor through computer simulations. Cheminformatics. Université de Strasbourg, 2018. English. ⟨NNT : 2018STRAF066⟩. ⟨tel-02160047⟩

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