Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins

[Image: see text] Despite decades of investigations, the principal mechanisms responsible for the high affinity and specificity of proteins for key physiological cations K(+), Na(+), and Ca(2+) remain a hotly debated topic. At the core of the debate is an apparent need (or lack thereof) for an accur...

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Pubblicato in:J Chem Theory Comput
Autori principali: Ngo, Van, da Silva, Mauricio C., Kubillus, Maximilian, Li, Hui, Roux, Benoît, Elstner, Marcus, Cui, Qiang, Salahub, Dennis R., Noskov, Sergei Yu.
Natura: Artigo
Lingua:Inglês
Pubblicazione: American Chemical Society 2015
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC4827603/
https://ncbi.nlm.nih.gov/pubmed/26574284
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00524
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