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Report No.

Hsc70 ATPase; An Insight into water dissociation and joint catalytic role of K$$^{+}$$ and Mg$$^{2+}$$ metal cations in the hydrolysis reaction

Boero, M.*; Ikeda, Takashi; Ito, Etsuro*; Terakura, Kiyoyuki*

Hybrid quantum-mechanics/molecular mechanics simulations, coupled to the recently introduced metadynamics method, performed on the adenosine triphosphate (ATP) of the bovine Hsc70 ATPase protein, show which specific water molecule of the solvation shell of the Mg$$^{2+}$$ metal cation acts as a trigger in the initial phase of the ATP hydrolysis reaction in ATP synthase. Furthermore, we provide a detailed picture of the reaction mechanism, not accessible to experimental probes.



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Category:Chemistry, Multidisciplinary



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