Density functional theory studies of MTSL nitroxide side chain conformations attached to an activation loop

A quantum mechanical (QM) method rooted on density functional theory (DFT) has been employed to determine conformations of the methane-thiosulfonate spin label (MTSL) attached to a fragment extracted from the activation loop of Aurora-A kinase. The features of the calculated energy surface revealed...

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Bibliografiska uppgifter
I publikationen:Theor Chem Acc
Huvudupphovsmän: Concilio, Maria Grazia, Fielding, Alistair J., Bayliss, Richard, Burgess, Selena G.
Materialtyp: Artigo
Språk:Inglês
Publicerad: Springer Berlin Heidelberg 2016
Ämnen:
Regular Article
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC4805727/
https://ncbi.nlm.nih.gov/pubmed/27069413
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00214-016-1859-z
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