Water Structure in the Gramicidin A Transmembrane Channel

Sandro Fornili; Daniel Vercauteren; Enrico Clementi

doi:10.1016/0304-5102(84)80020-6

Water Structure in the Gramicidin A Transmembrane Channel

Sandro Fornili, Daniel Vercauteren, Enrico Clementi

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

The interaction energy and the structure of water molecules either inside the gramicidin A transmembrane channel or at its two extremities has been examined by the use of iso-energy maps and Monte Carlo simulations. The shape of the channel as experienced by water has been analyzed in detail. Variations in the hydration structure due to the presence of a Na+ ion placed at several positions along the channel have been simulated and analyzed, and are discussed. Preliminary data on Li+ and K+ ions interacting with gramicidin A and the system of water molecules are reported.

langue originale	Anglais
Pages (de - à)	341-356
Nombre de pages	16
journal	Journal of Molecular Catalysis
Volume	23
Numéro de publication	2-3
Les DOIs	https://doi.org/10.1016/0304-5102(84)80020-6
Etat de la publication	Publié - 1984

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10.1016/0304-5102(84)80020-6

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@article{b122ecb62fb54597b7107ad04e444b47,

title = "Water Structure in the Gramicidin A Transmembrane Channel",

abstract = "The interaction energy and the structure of water molecules either inside the gramicidin A transmembrane channel or at its two extremities has been examined by the use of iso-energy maps and Monte Carlo simulations. The shape of the channel as experienced by water has been analyzed in detail. Variations in the hydration structure due to the presence of a Na+ ion placed at several positions along the channel have been simulated and analyzed, and are discussed. Preliminary data on Li+ and K+ ions interacting with gramicidin A and the system of water molecules are reported.",

author = "Sandro Fornili and Daniel Vercauteren and Enrico Clementi",

year = "1984",

doi = "10.1016/0304-5102(84)80020-6",

language = "English",

volume = "23",

pages = "341--356",

journal = "Journal of Molecular Catalysis",

issn = "0304-5102",

publisher = "Elsevier",

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TY - JOUR

T1 - Water Structure in the Gramicidin A Transmembrane Channel

AU - Fornili, Sandro

AU - Vercauteren, Daniel

AU - Clementi, Enrico

PY - 1984

Y1 - 1984

N2 - The interaction energy and the structure of water molecules either inside the gramicidin A transmembrane channel or at its two extremities has been examined by the use of iso-energy maps and Monte Carlo simulations. The shape of the channel as experienced by water has been analyzed in detail. Variations in the hydration structure due to the presence of a Na+ ion placed at several positions along the channel have been simulated and analyzed, and are discussed. Preliminary data on Li+ and K+ ions interacting with gramicidin A and the system of water molecules are reported.

AB - The interaction energy and the structure of water molecules either inside the gramicidin A transmembrane channel or at its two extremities has been examined by the use of iso-energy maps and Monte Carlo simulations. The shape of the channel as experienced by water has been analyzed in detail. Variations in the hydration structure due to the presence of a Na+ ion placed at several positions along the channel have been simulated and analyzed, and are discussed. Preliminary data on Li+ and K+ ions interacting with gramicidin A and the system of water molecules are reported.

U2 - 10.1016/0304-5102(84)80020-6

DO - 10.1016/0304-5102(84)80020-6

M3 - Article

SN - 0304-5102

VL - 23

SP - 341

EP - 356

JO - Journal of Molecular Catalysis

JF - Journal of Molecular Catalysis

IS - 2-3

ER -

Water Structure in the Gramicidin A Transmembrane Channel

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