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Unveiling the Mechanisms of Aquaglyceroporin‐3 Water and Glycerol Permeation by Metadynamics
Author(s) -
Wragg Darren,
de Almeida Andreia,
Casini Angela,
Leoni Stefano
Publication year - 2019
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201902121
Subject(s) - metadynamics , permeation , glycerol , chemistry , chemical engineering , membrane , molecular dynamics , materials science , computational chemistry , organic chemistry , biochemistry , engineering
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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