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Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation

Enzymes have evolved to facilitate challenging reactions at ambient conditions with specificity seldom matched by other catalysts. Computational modeling provides valuable insight into catalytic mechanism, and the large size of enzymes mandates multi-scale, quantum mechanical-molecular mechanical (Q...

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Dades bibliogràfiques
Publicat a:React Chem Eng
Autors principals: Yang, Zhongyue, Mehmood, Rimsha, Wang, Mengyi, Qi, Helena W., Steeves, Adam H., Kulik, Heather J.
Format: Artigo
Idioma:Inglês
Publicat: 2018
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC6768422/
https://ncbi.nlm.nih.gov/pubmed/31572618
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/C8RE00213D
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