Unveiling the Mechanisms of Aquaglyceroporin-3 Water and Glycerol Permeation by Metadynamics

Darren Wragg; Andreia de Almeida; Angela Casini; Stefano Leoni

doi:10.1002/chem.201902121

Unveiling the Mechanisms of Aquaglyceroporin-3 Water and Glycerol Permeation by Metadynamics

Chemistry. 2019 Jul 2;25(37):8713-8718. doi: 10.1002/chem.201902121. Epub 2019 Jun 3.

Authors

Darren Wragg¹, Andreia de Almeida², Angela Casini¹, Stefano Leoni¹

Affiliations

¹ School of Chemistry, Cardiff University, Park Place, CF10 3AT, Cardiff, UK.
² Tumour Micro Environment Group, Division of Cancer and Genetics, School of Medicine, Cardiff University, Tenovus Building, Cardiff, CF14 4XN, UK.

PMID: 31081563
DOI: 10.1002/chem.201902121

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.

Keywords: aquaporins; free energy; glycerol; membrane transport; metadynamics; water.