## Toward Determining ATPase Mechanism in ABC Transporters: Development of the Reaction Path-Force Matching QM/MM Method.

- Yun Zhou, Pedro Ojeda-May, Mulpuri Nagaraju, Jia Pu
- Methods in enzymology
- 2016

Highly Influenced

@article{Nam2007SpecificRP, title={Specific Reaction Parametrization of the AM1/d Hamiltonian for Phosphoryl Transfer Reactions: H, O, and P Atoms.}, author={Kwangho Nam and Qiang Cui and Jiali Gao and Darrin M. York}, journal={Journal of chemical theory and computation}, year={2007}, volume={3 2}, pages={486-504} }

- Published 2007 in Journal of chemical theory and computation
DOI:10.1021/ct6002466

A semiempirical AM1/d Hamiltonian is developed to model phosphoryl transfer reactions catalyzed by enzymes and ribozymes for use in linear-scaling calculations and combined quantum mechanical/molecular mechanical simulations. The model, designated AM1/d-PhoT, is parametrized for H, O, and P atoms to reproduce high-level density-functional results from a recently constructed database of quantum calculations for RNA catalysis ( http://theory.chem.umn.edu/Database/QCRNA ), including geometries and… CONTINUE READING