Unveiling the Mechanisms of Aquaglyceroporin-3 Water and Glycerol Permeation by Metadynamics.
Darren WraggAndreia de AlmeidaAngela CasiniStefano LeoniPublished in: Chemistry (Weinheim an der Bergstrasse, Germany) (2019)
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.