Bridging MD calculations with the simulation

The indirect use of MD information in both SLE and LvN approaches to build the restoring potential for the spin label including its rotameric states was a substantial step forward in bridging the gap between the EPR simulation models and atomistic MD simulations. At the same time it is important to point out that these approaches still required the use of rotational diffusion coefficients as adjustable parameters for the fitting of EPR spectra and, therefore, are not fully predictive methods. 

It is highly desirable to be able to simulate (predict) EPR spectra directly and completely from MD trajectories. The contributions to the CW 

3 Simulation of EPR spectra exclusively from single truncated MD trajectories 

5 Comparison between the X-band EPR spectra of sperm whale Myoglobin with MTSL attached at S58C site, predicted from MD (solid line) and experimental (dotted line). The corresponding site of spin labelled attachment is shown in Fig. 2. (Reproduced from ref. 71 (page 4732).) 

2 Applications to bulk sterns liquid crystals as an example. The 

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