Specific parametrisation of a hybrid potential to simulate reactions in phosphatases.

@article{Arantes2006SpecificPO,
  title={Specific parametrisation of a hybrid potential to simulate reactions in phosphatases.},
  author={Guilherme Menegon Arantes and Michel Loos},
  journal={Physical chemistry chemical physics : PCCP},
  year={2006},
  volume={8 3},
  pages={347-53}
}
Phosphatases are key biomolecules because they regulate many cellular processes. These enzymes have been studied for many years, but there are still doubts about the catalytic mechanism. Computer simulations can be used to shed light on these questions. Here we develop a new and specific parametrisation, and present extensive tests of a hybrid potential that can be used to reliably simulate reactions catalysed by phosphatases. High level ab initio data for phosphate ester thiolysis and… CONTINUE READING

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