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The understanding of prototropic tautomerism in water and thecharacterization of solvent effects on protomeric equilibrium pose significantchallenges. Using molecular dynamics simulations based on state-of-the-art deeplearning potential and enhanced sampling methods, we provide a comprehensivedescription of all configurational transformations in glycine solvated in waterand determine accurate free energy profiles of these processes. We observe thatthe tautomerism between the neutral and zwitterionic forms of solvated glycinecan occur by both intramolecular proton transfer in glycine and intermolecularproton transfer in the contact ion pair (anionic glycine and hydronium ion) orthe separated ion pair (cationic glycine and hydroxide ion).

Intramolecular and water mediated tautomerism of solvated glycine