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. Author manuscript; available in PMC: 2014 Feb 12.
Published in final edited form as: J Chem Theory Comput. 2013 Jan 3;9(2):935–943. doi: 10.1021/ct300942z

Fig. 4.

Fig. 4

Titration curves from reprocessed trajectory that maintained a (red) closed conformation and (blue) semi-open conformation resulted in distinct pKa values of 6.0 and 3.9 respectively. (a) A sample snapshot of a semi-open conformation and (b) a typical closed conformation.