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. 2015 Apr 23;119(20):6190–6197. doi: 10.1021/acs.jpcb.5b02348

Figure 3.

Figure 3

Fraction of the thrombin ligand P1 pyridine ring in the In conformation as a function of simulation time at (a) λ = 0, corresponding to CDA and (b) λ = 1, corresponding to CDB. The purple series shows the results for the simulations starting with the In conformation, and the red series shows the results for the simulations starting with the Out conformation. The AIM and AcclAIM results have been reported previously2 and are reproduced here for comparison. Error bars represent the standard deviation over four independent trials.