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Proton Transfer Function of Carbonic Anhydrase: Insights from QM/MM simulations

Recent QM/MM analyses of proton transfer function of human carbonic anhydrase II (CAII) are briefly reviewed. The topics include a preliminary analysis of nuclear quadrupole coupling constant calculations for the zinc-ion and more detailed analyses of microscopic pK(a) of the zinc-bound water and fr...

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Publicado en:Biochim Biophys Acta
Autores principales: Riccardi, Demian, Yang, Shuo, Cui, Qiang
Formato: Artigo
Lenguaje:Inglês
Publicado: 2009
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC6787916/
https://ncbi.nlm.nih.gov/pubmed/19679196
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bbapap.2009.07.026
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