Unveiling the mechanisms of aquaglyceroporin-3 water and glycerol permeation by metadynamics

Wragg, Darren, de Almeida, Andreia ORCID: https://orcid.org/0000-0002-6889-1503, Casini, Angela ORCID: https://orcid.org/0000-0003-1599-9542 and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2019. Unveiling the mechanisms of aquaglyceroporin-3 water and glycerol permeation by metadynamics. Chemistry - A European Journal 25 (37) , pp. 8713-8718. 10.1002/chem.201902121

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Abstract

Water and glycerol permeation via human AQP3 are described exploiting advanced metadynamics approaches, which enabled to both explore the free energies involved in pore permeation, as well as to achieve a description of the mechanisms with an atomistic level of detail. Moreover, thanks to this technique, a basic water transport mechanism, single‐filed and bidirectional in nature was retrieved, on which glycerol molecules are inserted during channel permeation. Therein, activation energies result from static and dynamic effects involving hydrogen bonds within the water filament and among substrate molecules and pore internal residues.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry Medicine
Publisher:	Wiley
ISSN:	0947-6539
Funders:	EPSRC
Date of First Compliant Deposit:	14 May 2019
Date of Acceptance:	9 May 2019
Last Modified:	08 Nov 2024 21:00
URI:	https://orca.cardiff.ac.uk/id/eprint/122479

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