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Modeling Chemical Reactions by QM/MM Calculations: The Case of the Tautomerization in Fireflies Bioluminescent Systems

In less than half a century, the hybrid QM/MM method has become one of the most used technique to model molecules embedded in a complex environment. A well-known application of the QM/MM method is for biological systems. Nowadays, one can understand how enzymatic reactions work or compute spectrosco...

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Publicat a:Front Chem
Autors principals: Berraud-Pache, Romain, Garcia-Iriepa, Cristina, Navizet, Isabelle
Format: Artigo
Idioma:Inglês
Publicat: Frontiers Media S.A. 2018
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC5913368/
https://ncbi.nlm.nih.gov/pubmed/29719820
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2018.00116
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