Before revision: Classical molecular dynamics (MD) simulations, within the AMBER program package that runs entirely on a CUDA-enabled NVIDIA graphic processing unit (GPU), were employed to study with low computational cost the dynamics of the methane-thiosulfonate spin label (MTSL) attached to the activation loop of  Aurora-A kinase.
After revision: The understanding of kinase structure is mostly based on protein crystallography, which is limited by the requirement to trap molecules within a crystal lattice. Characterisation of the conformations of the activation loop in solution, are important to enhance the understanding of molecular processes related to diseases and to support the discovery of small molecule kinase inhibitors. In this work, molecular dynamics simulations have been employed in order to study structure and dynamics of the methane-thiosulfonate spin label (MTSL) attached to the activation loop of Aurora-A kinase.