Carbonic anhydrase binding site parameterization in OPLS-AA force field.

@article{Bernadat2013CarbonicAB,
  title={Carbonic anhydrase binding site parameterization in OPLS-AA force field.},
  author={Guillaume Bernadat and Claudiu T. Supuran and Bogdan I. Iorga},
  journal={Bioorganic & medicinal chemistry},
  year={2013},
  volume={21 6},
  pages={1427-30}
}
The parameterization of carbonic anhydrase binding site in OPLS-AA force field was performed using quantum chemistry calculations. Both OH2 and OH(-) forms of the binding site were considered, showing important differences in terms of atomic partial charges. Three different parameterization protocols were used, and the results obtained highlighted the… CONTINUE READING