Interpreting NMR dynamic parameters via the separation of reorientational motion in MD simulation

Reorientational dynamics—motion defined by changes in the direction of a vector or tensor—determine relaxation behavior nuclear magnetic resonance (NMR). However, if multiple processes exist that result reorientation, then analyzing net effects becomes complex task, so one ideally would separate those motions to simplify analysis. The model-free and two-step approaches have established separability total correlation function reorientation motion into contributions from statistically independent motions. Separability has been used justify analysis experimental rate constants fitting data resulting product two three individual functions, each representing an motion. parameters are describe molecule, but internal present, interpreting is not trivial. We suggest alternative approach: quantitative timescale-specific comparison experiment simulation, as previously using detector This followed separation simulated functions motions, parameterization results, such may determine how contributes parameters. establish protocols for components coordinates molecular dynamics simulation. Separation achieved defining series frames, where frames iteratively split within frame frame. Then timescale specific (e.g. responses) describing be interpreted terms