Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Title:
Structure and mechanism of proton transport through the transmembrane tetrameric M2 protein bundle of the influenza A virus
Authors:
Acharya, R; Carnevale, V; Fiorin, G; Levine, BG; Polishchuk, AL; Balannik, V; Samish, I; Lamb, RA; Pinto, LH; DeGrado, WF; Klein, ML
Author Full Names:
Acharya, Rudresh; Carnevale, Vincenzo; Fiorin, Giacomo; Levine, Benjamin G.; Polishchuk, Alexei L.; Balannik, Victoria; Samish, Ilan; Lamb, Robert A.; Pinto, Lawrence H.; DeGrado, William F.; Klein, Michael L.
Source:
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 107 (34): 15075-15080 AUG 24 2010
Language:
English
Document Type:
Article
Author Keywords:
ion channels; M2 proton channel; membrane proteins; water clusters; histidine protonation
KeyWords Plus:
SELECTIVE ION-CHANNEL; MOLECULAR-DYNAMICS; LIPID-BILAYERS; DRUG-RESISTANCE; WATER CLUSTERS; ACTIVATION; CONDUCTION; HISTIDINE; DOMAIN; STATE
Abstract:
The M2 proton channel from influenza A virus is an essential protein that mediates transport of protons across the viral envelope. This protein has a single transmembrane helix, which tetramerizes into the active channel. At the heart of the conduction mechanism is the exchange of protons between the His37 imidazole moieties of M2 and waters confined to the M2 bundle interior. Protons are conducted as the total charge of the four His37 side chains passes through 2(+) and 3(+) with a pK(a) near 6. A 1.65 angstrom resolution X-ray structure of the transmembrane protein (residues 25-46), crystallized at pH 6.5, reveals a pore that is lined by alternating layers of sidechains and well-ordered water clusters, which offer a pathway for proton conduction. The His37 residues form a box-like structure, bounded on either side by water clusters with well-ordered oxygen atoms at close distance. The conformation of the protein, which is intermediate between structures previously solved at
higher and lower pH, suggests a mechanism by which conformational changes might facilitate asymmetric diffusion through the channel in the presence of a proton gradient. Moreover, protons diffusing through the channel need not be localized to a single His37 imidazole, but instead may be delocalized over the entire His-box and associated water clusters. Thus, the new crystal structure provides a possible unification of the discrete site versus continuum conduction models.
Reprint Address:
DeGrado, WF, Univ Penn, Sch Med, Dept Biochem & Biophys, Philadelphia, PA 19104 USA.
Research Institution addresses:
[Acharya, Rudresh; Polishchuk, Alexei L.; Samish, Ilan; DeGrado, William F.] Univ Penn, Sch Med, Dept Biochem & Biophys, Philadelphia, PA 19104 USA; [Carnevale, Vincenzo; Fiorin, Giacomo; Levine, Benjamin G.; Klein, Michael L.] Temple Univ, Inst Computat Mol Sci, Philadelphia, PA 19122 USA; [Carnevale, Vincenzo; Fiorin, Giacomo; Levine, Benjamin G.; Klein, Michael L.] Temple Univ, Dept Chem, Philadelphia, PA 19122 USA; [Balannik, Victoria; Pinto, Lawrence H.] Northwestern Univ, Dept Neurobiol & Physiol, Evanston, IL 60208 USA; [Lamb, Robert A.] Northwestern Univ, Howard Hughes Med Inst, Evanston, IL 60208 USA; [Lamb, Robert A.] Northwestern Univ, Dept Biochem Mol Biol & Cell Biol, Evanston, IL 60208 USA
E-mail Address:
wdegrado@mail.med.upenn.edu; mlklein@temple.edu
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Cited Reference Count:
53
Times Cited:
0
Publisher:
NATL ACAD SCIENCES; 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA
Subject Category:
Multidisciplinary Sciences
ISSN:
0027-8424
DOI:
10.1073/pnas.1007071107
IDS Number:
643PT
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Title:
Filling carbon nanotubes with liquid acetonitrile
Authors:
Chaban, V
Author Full Names:
Chaban, Vitaly
Source:
CHEMICAL PHYSICS LETTERS 496 (1-3): 50-55 AUG 20 2010
Language:
English
Document Type:
Article
KeyWords Plus:
WATER; DYNAMICS; SUPERCAPACITOR; FLUID; CAPILLARITY; SIMULATIONS; CRYSTALS; MODEL
Abstract:
Carbon nanotubes and acetonitrile are of interest for modern electrochemistry since they are used to make supercapacitors more efficient. In order to assess the feasibility of this setup, molecular dynamics simulations were performed to investigate the hydrophobic degasified single-walled nanotubes filling with liquid acetonitrile. The simulation shows that nanotubes with 10 nm of length can be completely filled with acetonitrile during less than 100 ps. Surprisingly, the filling process is not significantly affected by nanotube diameter and ambient conditions. In general, the ability of small hydrophobic carbon nanotubes to be completely filled with acetonitrile is an important feature for supercapacitors. (C) 2010 Elsevier B.V. All rights reserved.
Reprint Address:
Chaban, V, Kharkov Natl Univ, Sch Chem, Svoboda Sq 4, UA-61077 Kharkov, Ukraine.
Research Institution addresses:
Kharkov Natl Univ, Sch Chem, UA-61077 Kharkov, Ukraine
E-mail Address:
vvchaban@gmail.com
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Cited Reference Count:
35
Times Cited:
0
Publisher:
ELSEVIER SCIENCE BV; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Subject Category:
Chemistry, Physical; Physics, Atomic, Molecular & Chemical
ISSN:
0009-2614
DOI:
10.1016/j.cplett.2010.07.003
IDS Number:
643LC
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