Minimum energy reaction profiles for ATP hydrolysis in myosin.

  title={Minimum energy reaction profiles for ATP hydrolysis in myosin.},
  author={B. L. Grigorenko and Ilya A Kaliman and Alexander V. Nemukhin},
  journal={Journal of molecular graphics & modelling},
The minimum energy reaction profiles corresponding to two possible reaction mechanisms of adenosine triphosphate (ATP) hydrolysis in myosin are computed in this work within the framework of the quantum mechanics-molecular mechanics (QM/MM) method by using the same partitioning of the model system to the QM and MM parts and the same computational protocol. On the first reaction route, one water molecule performs nucleophilic attack at the phosphorus center P(γ) from ATP while the second water… CONTINUE READING

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