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Predicting Enzyme-Substrate Specificity with QM/MM Methods: A Case Study of the Stereo-specificity of D-glucarate Dehydratase

The stereo-specificity of D-glucarate dehydratase (GlucD) is explored by QM/MM calculations. Both the substrate binding and the chemical steps of GlucD contribute to substrate specificity. Although the identification of transition states remains computationally intensive, we suggest that QM/MM compu...

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Detalhes bibliográficos
Main Authors: Tian, Boxue, Wallrapp, Frank, Kalyanaraman, Chakrapani, Zhao, Suwen, Eriksson, Leif A., Jacobson, Matthew P.
Formato: Artigo
Idioma:Inglês
Publicado em: 2013
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3964877/
https://ncbi.nlm.nih.gov/pubmed/23901785
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/bi400546j
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