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. Author manuscript; available in PMC: 2016 Jul 25.
Published in final edited form as: Methods Enzymol. 2015 Sep 11;563:623–642. doi: 10.1016/bs.mie.2015.07.030

Figure 4.

Figure 4

A typical trajectory of the MTSSL spin label in Simulated Scaling MD (left) and MD (right). Over a period of 100 ns only a few transitions of the dihedral angles are observed in the MD simulation while hundreds of transitions are observed during the SS simulation. The inset illustrates dependency of the transitions on the lambda value. There are 50 times more transitions at lambda < 0.1 as compared to full forcefields (lambda=1) used in MD.