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 the dynamics of the methane-thiosulfonate spin labelled (MTSL)  Aurora-A kinase activation loop in a very short time and with good quality of the sampling. The MD simulation provided a wealth of information on the interactions between MTSL and protein residues, and on the different motional contributions to the overall dynamics of the MTSL that were validated using a multifrequency electron paramagnetic resonance (EPR) approach.
After 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 the dynamics of the methane-thiosulfonate spin labelled (MTSL) Aurora-A kinase. MD provided a wealth of information on the interactions between MTSL and protein residues, and on the different motional contributions to the overall dynamics of the MTSL that were validated using a multifrequency electron paramagnetic resonance (EPR) approach.