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A quantum-mechanical (QM) method rooted on density functional theory (DFT)has been employed to determine conformations of the methane-thiosulfonate spinlabel (MTSL) attached to a fragment extracted from the activation loop ofAurora-A kinase. The features of the calculated energy surface revealed lowenergy barriers between isoenergetic minima and the system could be describedin a population of 76 rotamers that can be also considered for other systemssince it was found that the X3, X4 and X5 do not depend on the previous twodihedral angles. Conformational states obtained were seen to comparable tothose obtained in the {\alpha}-helix systems studied previously, indicatingthat the protein backbone does not affect the torsional profiles significantlyand suggesting the possibility to use determined conformations for otherprotein systems for further modelling studies.

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