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

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

Cardiff University

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

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.

Original language	English
Pages (from-to)	8713-8718
Number of pages	6
Journal	Chemistry - A European Journal
Volume	25
Issue number	37
DOIs	https://doi.org/10.1002/chem.201902121
State	Published - 2 Jul 2019
Externally published	Yes

Keywords

aquaporins
free energy
glycerol
membrane transport
metadynamics
water

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10.1002/chem.201902121

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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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author = "Darren Wragg and {de Almeida}, Andreia and Angela Casini and Stefano Leoni",

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AU - Wragg, Darren

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AU - Casini, Angela

AU - Leoni, Stefano

PY - 2019/7/2

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KW - glycerol

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KW - metadynamics

KW - water

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JO - Chemistry - A European Journal

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

Abstract

Keywords

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