Prediction of order parameters based on protein NMR structure ensemble and machine learning
The fast motions of proteins at the picosecond to nanosecond timescale, known as fast dynamics, are closely related to protein conformational entropy and rearrangement, which in turn affect catalysis, ligand binding and protein allosteric effects. The most used NMR approach to study fast protein dynamics is the model free method, which uses order parameter Sē to describe the amplitude of the internal motion of local group. However, to obtain order parameter through NMR experiments is quite...
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