| The titration curve of a tripeptide of sequence Ala-Glu-Ala is obtained by performing constant pH molecular dynamics simulations in explicit solvent at different pH values. The protonation states of the titratable groups of the tripeptide (N-terminus, Glu, and C-terminus) are allowed to change dynamically during these simulations. The changes in protonation are governed by electrostatic interactions with the local environment as well as the pH of the solution. In the figure, the peptide is shown in its most probable protonation state at selected pH values (2, 6, and 10). |
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