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

Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

19 Zitate (Scopus)

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.

Originalsprache	Englisch
Seiten (von - bis)	8713-8718
Seitenumfang	6
Fachzeitschrift	Chemistry - A European Journal
Jahrgang	25
Ausgabenummer	37
DOIs	https://doi.org/10.1002/chem.201902121
Publikationsstatus	Veröffentlicht - 2 Juli 2019
Extern publiziert	Ja

Zugriff auf Dokument

10.1002/chem.201902121

Andere Dateien und Links

Verknüpfung zur Publikation in Scopus

Dieses zitieren

@article{c0b348ace23442cab491ee7ae3dc1881,

title = "Unveiling the Mechanisms of Aquaglyceroporin-3 Water and Glycerol Permeation by Metadynamics",

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",

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

note = "Publisher Copyright: {\textcopyright} 2019 Wiley-VCH Verlag GmbH \& Co. KGaA, Weinheim",

year = "2019",

month = jul,

day = "2",

doi = "10.1002/chem.201902121",

language = "English",

volume = "25",

pages = "8713--8718",

journal = "Chemistry - A European Journal",

issn = "0947-6539",

publisher = "John Wiley and Sons Inc.",

number = "37",

}

TY - JOUR

T1 - Unveiling the Mechanisms of Aquaglyceroporin-3 Water and Glycerol Permeation by Metadynamics

AU - Wragg, Darren

AU - de Almeida, Andreia

AU - Casini, Angela

AU - Leoni, Stefano

PY - 2019/7/2

Y1 - 2019/7/2

N2 - 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.

AB - 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.

KW - aquaporins

KW - free energy

KW - glycerol

KW - membrane transport

KW - metadynamics

KW - water

UR - https://www.scopus.com/pages/publications/85067008737

U2 - 10.1002/chem.201902121

DO - 10.1002/chem.201902121

M3 - Article

C2 - 31081563

AN - SCOPUS:85067008737

SN - 0947-6539

VL - 25

SP - 8713

EP - 8718

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

IS - 37

ER -

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

Abstract

Zugriff auf Dokument

Andere Dateien und Links

Fingerprint

Dieses zitieren