Density functional theory studies of MTSL nitroxide side chain conformations attached to an activation loop.
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ABSTRACT:
SUBMITTER: Concilio MG
PROVIDER: S-EPMC4805727 | biostudies-literature | 2016
REPOSITORIES: biostudies-literature
Publications
Density functional theory studies of MTSL nitroxide side chain conformations attached to an activation loop.
Concilio Maria Grazia MG Fielding Alistair J AJ Bayliss Richard R Burgess Selena G SG
Theoretical chemistry accounts 20160323
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 low energy barriers between isoenergetic minima, and the system could be described in a population of 76 rotamers that can be also considered for other systems since it was found that the [Formula: se ...[more]
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