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Water permeation through aquaporins

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made with VMD
Our "water permeation movie"
and the Chemistry Nobel Prize
Winner Science illustration competition

This year's Nobel prize in chemistry goes to Peter Agre and Roderick MacKinnon for their groundbreaking work on membrane channels. We join all in congratulating our two colleagues who have advanced knowledge on membrane channels. Foremost, this advance was made possible through great achievements in experimental methodology by several distinguished researchers, but computational and theoretical investigations of the channels the two new Nobelists investigated, contributed significantly. Our group feels fortunate to have participated in the exciting development through modeling studies of the aquaporin channel (see previous highlights June and April 2003, June and May 2002, and November 2001). Our investigations were based on molecular dynamics simulations of channels in their native membrane environment and demonstrate the widening role of computing in modern life science: using the most advanced computers at the NSF centers in Pittsburgh and Urbana, we could establish the mechanisms of conduction and selectivity in aquaporins in a series of studies that are summarized in our aquaporin web page, and in three recent publications in Biophysical Journal that show how the molecular architecture of channels is optimally designed for their function (1, 2, 3).