"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis.

ABSTRACT: Proton transfers are fundamental to chemical processes in solution and biological systems. Often, the well-known Grotthuss mechanism is assumed where a series of sequential "proton hops" initiates from the donor and combines to produce the net transfer of a positive charge over a long distance. Although direct experimental evidence for the sequential proton hopping has been obtained recently, alternative mechanisms may be possible in complex molecular systems. To understand these events, all accessible protonation states of the mediating groups should be considered. This is exemplified by transfers through water where the individual water molecules can exist in three protonation states (water, hydronium, and hydroxide); as a result, an alternative to the Grotthuss mechanism for a proton tr

SUBMITTER: Riccardi D 

PROVIDER: S-EPMC2561195 | biostudies-literature | 2006 Dec

REPOSITORIES: biostudies-literature