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. 2016 Mar 3;6:22523. doi: 10.1038/srep22523

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(a) In the ACFCA pentapeptide, Cys2 prefers the deprotonated, negatively charged state due to electrostatic interactions with the positively charged N-terminus. Cys4, in contrast, prefers the protonated, uncharged state due to electrostatic interactions with the negatively charged C-terminus. (b,c) Titration curves for the cysteines in ACFCA obtained from (b) a pHtMD simulation starting at pH = 7 (During the pHtMD simulation the solution pH was first increased to 11 and then again decreased to 7.) (c) a pH-REMD simulation both with implicit solvent (six replicas; each run for 10 ns). For comparison, the titration curve for the Ace-Cys-Nme is shown as a gray line.