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Unveiling the Mechanisms of Aquaglyceroporin-3 Water and Glycerol Permeation by Metadynamics
Darren Wragg1, Andreia de Almeida2, Angela Casini1
1School of Chemistry, Cardiff University, Park Place, CF10 3AT, Cardiff, UK.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|May 14, 2019
Abstract:
Water and glycerol permeation through human AQP3 are described by exploiting advanced metadynamics approaches, which enabled both to explore the free energies involved in pore permeation and to achieve a description of the mechanisms with an atomistic level of detail.
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