Mechanism of the myosin catalyzed hydrolysis of ATP as rationalized by molecular modeling.

@article{Grigorenko2007MechanismOT,
  title={Mechanism of the myosin catalyzed hydrolysis of ATP as rationalized by molecular modeling.},
  author={B. L. Grigorenko and Alexander V Rogov and Igor A. Topol and Stanley K. Burt and Hugo M. Martinez and Alexander V. Nemukhin},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  year={2007},
  volume={104 17},
  pages={7057-61}
}
The intrinsic chemical reaction of adenosine triphosphate (ATP) hydrolysis catalyzed by myosin is modeled by using a combined quantum mechanics and molecular mechanics (QM/MM) methodology that achieves a near ab initio representation of the entire model. Starting with coordinates derived from the heavy atoms of the crystal structure (Protein Data Bank ID code 1VOM) in which myosin is bound to the ATP analog ADP.VO(4)(-), a minimum-energy path is found for the transformation ATP + H(2)O --> ADP… CONTINUE READING
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