info:eu-repo/semantics/article
Acid-base chemistry of frustrated water at protein interfaces
Fecha
2016-01Registro en:
Fernandez, Ariel; Acid-base chemistry of frustrated water at protein interfaces; Elsevier Science; FEBS Letters; 590; 2; 1-2016; 215-223
0014-5793
CONICET Digital
CONICET
Autor
Fernandez, Ariel
Resumen
Water molecules at a protein interface are often frustrated in hydrogen-bonding opportunities due to subnanoscale confinement. As shown, this condition makes them behave as a general base that may titrate side-chain ammonium and guanidinium cations. Frustration-based chemistry is captured by a quantum mechanical treatment of proton transference and shown to remove same-charge uncompensated anticontacts at the interface found in the crystallographic record and in other spectroscopic information on the aqueous interface. Such observations are untenable within classical arguments, as hydronium is a stronger acid than ammonium or guanidinium. Frustration enables a directed Grotthuss mechanism for proton transference stabilizing same-charge anticontacts.