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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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Podrobná bibliografie
Vydáno v:React Chem Eng
Hlavní autoři: Yang, Zhongyue, Mehmood, Rimsha, Wang, Mengyi, Qi, Helena W., Steeves, Adam H., Kulik, Heather J.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2018
Témata:
On-line přístup: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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