Computational modeling of enzymatic keto-enol isomerization reactions

@article{Feierberg2002ComputationalMO,
  title={Computational modeling of enzymatic keto-enol isomerization reactions},
  author={Isabella Feierberg and Johan {\AA}qvist},
  journal={Theoretical Chemistry Accounts},
  year={2002},
  volume={108},
  pages={71-84}
}
Abstract. Catalysis of proton abstraction from nonacidic carbon atoms adjacent to a carbonyl or carboxylate group is a fundamental reaction in enzymology that has been extensively studied during the last few decades. Enzymes catalyzing these reactions, which normally involve labile enolic intermediates, need to overcome large pKa differences between the reacting groups as well as high intrinsic free-energy barriers. Here, we present an overview of results from recent computer simulation studies… 
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    Proceedings of the National Academy of Sciences of the United States of America
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