PMID:15048815

Citation	Ilan, B, Tajkhorshid, E, Schulten, K and Voth, GA (2004) The mechanism of proton exclusion in aquaporin channels. Proteins 55:223-8
Abstract	The mechanism of proton exclusion in aquaporin channels is elucidated through free energy calculations of the pathway of proton transport. The second generation multistate empirical valence bond (MS-EVB2) model was applied to simulate the interaction of an excess proton with the channel environment. Jarzynski's equality was employed for rapid convergence of the free energy profile. A barrier sufficiently high to block proton transport is located near the channel center at the NPA motif-a site involved in bi-orientational ordering of the embedded water-wire in absence of the excess proton. A second and lower barrier is observed at the selectivity filter near the periplasmic outlet where the channel is narrowest. This secondary barrier may be essential in filtering other large solutes and cations.
Links	PubMed Online version:10.1002/prot.20038
Keywords	Aquaporins/chemistry; Aquaporins/metabolism; Biological Transport; Cations/metabolism; Computer Simulation; Escherichia coli Proteins/chemistry; Escherichia coli Proteins/metabolism; Models, Biological; Models, Molecular; Protein Conformation; Protons; Substrate Specificity; Thermodynamics; Water/metabolism
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