Abstract
A method is developed for the direct simulation of continuous wave electron paramagentic resonance (CW-EPR) line shapes from molecular trajectories. The method is applied to the cases of an axially symmetric nitroxide spin label undergoing two different types of motion (i) two-site jumping motion and (ii) isotropic rotational Brownian motion. Probabilistic models are developed that generate trajectories stable for large numbers of evolution time steps. Spectra at both 10 (X band) and 35 (Q band) GHz of satisfactory quality are generated from 40 trajectories of 214 steps sampled at 0.05 ns intervals. The resulting calculations illustrate that this method can be used as a basis of CW-EPR spectral simulation for systems undergoing arbitrarily complex dynamics using trajectories generated by classical Brownian dynamics.
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