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.
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 with low computational cost and good quality of the sampling 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.