What really prevents proton transport through aquaporin? Charge self-energy versus proton wire proposals.

ABSTRACT: The nature of the control of water/proton selectivity in biological channels is a problem of a fundamental importance. Most studies of this issue have proposed that an interference with the orientational requirements of the so-called proton wire is the source of selectivity. The elucidation of the structures of aquaporins, which have evolved to prevent proton transfer (PT), provided a clear benchmark for exploring the selectivity problem. Previous simulations of this system have not examined, however, the actual issue of PT, but only considered the much simpler task of the transfer of water molecules. Here we take aquaporin as a benchmark and quantify the origin of the water/proton selectivity in this and related systems. This is done by evaluating in a consistent way the free energy profi

SUBMITTER: Burykin A 

PROVIDER: S-EPMC1303673 | biostudies-literature | 2003 Dec

REPOSITORIES: biostudies-literature