Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 22 OCT 2009
Number of Citing Articles: 4 new records this week (4 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Affinity of Drugs and Small Biologically Active Molecules to Carbon Nanotubes: A Pharmacodynamics and Nanotoxicity Factor?
Authors:
Liu, J; Yang, L; Hopfinger, AJ
Author Full Names:
Liu, John; Yang, Liu; Hopfinger, Anton J.
Source:
MOLECULAR PHARMACEUTICS 6 (3): 873-882 MAY-JUN 2009
Language:
English
Document Type:
Article
Author Keywords:
Molecular dynamics; drug binding; carbon nanotubes; nanotoxicity; pharmacodynamics
KeyWords Plus:
HUMAN SERUM-ALBUMIN; ENVIRONMENTAL-HEALTH; NANOTECHNOLOGY; BINDING; KERATINOCYTES; CONFORMATION; MECHANICS; TOXICITY; EXPOSURE; PACKING
Abstract:
The MM-PBSA MD method was used to estimate the affinity, as represented by log k(b), of each of a variety of biologically active molecules to a carbon nanotube in an aqueous environment. These ligand-receptor binding simulations were calibrated by first estimating the log k(b) values for eight ligands to human serum albumin, HSA, whose log k(b) values have been observed. A validation linear correlation equation was established [R-2 = 0.888, Q(2) = 0.603] between the observed and estimated log k(b) values to HSA. This correlation equation was then used to rescale all MM-PBSA MD log k(b) values using a carbon nanotube as the receptor. The log k(b) of the eight HSA ligands, nine polar and/or rigid ligands and six nonpolar and/or flexible ligands to a carbon nanotube were estimated. The range in rescaled log k(b) values across this set of 23 ligands is 0.25 to 7.14, essentially 7 orders of magnitude. Some ligands, like PG12, bind in the log k(b) = 7 range which corresponds to th!
e lower limits of known drugs. Thus, such significant levels of binding of biologically relevant compounds to carbon nanotubes might lead to alterations in the normal pharmacodynamic profiles of these compounds and be a source of toxicity. Ligand binding potency to a carbon nanotube is largely controlled by the shape, polarity/nonpolarity distribution and flexibility of the ligand. HSA ligands exhibit the most limited binding to a carbon nanotube, and they are relatively rigid and of generally spherical shape. Polar and/or rigid ligands bind less strongly to the carbon nanotube, on average, than nonpolar and/or flexible ligands even though the chosen members of both classes of ligands in this study have chainlike shapes that facilitate binding. The introduction of only a few strategically spaced single bonds in the polar and/or rigid ligands markedly increases their binding to a carbon nanotube.
Reprint Address:
Hopfinger, AJ, 1 Univ New Mexico, Coll Pharm, 2502 Marble,NE,Rm 179,NRPH Bldg,MSC09 5360, Albuquerque, NM 87131 USA.
Research Institution addresses:
[Hopfinger, Anton J.] 1 Univ New Mexico, Coll Pharm, Albuquerque, NM 87131 USA; [Liu, John; Hopfinger, Anton J.] Chem21 Grp Inc, Lake Forest, IL 60045 USA; [Yang, Liu] Univ Delaware, Dept Chem & Biochem, Newark, DE 19711 USA
E-mail Address:
hopfingr@unm.edu
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Cited Reference Count:
35
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Pharmacology & Pharmacy
ISSN:
1543-8384
DOI:
10.1021/mp800197v
IDS Number:
453ZY
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Title:
Thermoactivated transport of molecules H-2 in narrow single-wall carbon nanotubes
Authors:
Fedorov, AS; Sadreev, AF
Author Full Names:
Fedorov, A. S.; Sadreev, A. F.
Source:
EUROPEAN PHYSICAL JOURNAL B 69 (3): 363-368 JUN 2009
Language:
English
Document Type:
Article
KeyWords Plus:
DIFFUSION; NANOPORES; ENERGY; MOTION; FLUIDS
Abstract:
By use both of the plane wave DFT and the empirical exp-6 Lennard-Jones potential methods we calculate the inner potential in narrow single-wall carbon nanotubes (SWCNT) (6, 0), (7, 0) and (3, 3) which affects the hydrogen molecules. The inner potential forms a goffered potential surface and can be approximated as V(z,r,phi)a parts per thousand V(0)sin (2 pi z/a)+V(r). We show that in these SWCNTs transport of molecules is given mainly by thermoactivated hoppings between minima of the periodic potential along the tube axis. The rate hoppings is substantially depends on temperature because of thermal fluctuations of tube wall.
Reprint Address:
Fedorov, AS, Russian Acad Sci, Inst Phys, Krasnoyarsk 660036, Russia.
Research Institution addresses:
[Fedorov, A. S.; Sadreev, A. F.] Russian Acad Sci, Inst Phys, Krasnoyarsk 660036, Russia
E-mail Address:
almas@tnp.krasn.ru
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Cited Reference Count:
40
Times Cited:
0
Publisher:
SPRINGER; 233 SPRING ST, NEW YORK, NY 10013 USA
Subject Category:
Physics, Condensed Matter
ISSN:
1434-6028
DOI:
10.1140/epjb/e2009-00152-1
IDS Number:
457KY
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Title:
Surface modification of carbon nanotubes with ethylene glycol plasma
Authors:
Avila-Orta, CA; Cruz-Delgado, VJ; Neira-Velazquez, MG; Hernandez-Hernandez, E; Mendez-Padilla, MG; Medellin-Rodriguez, FJ
Author Full Names:
Avila-Orta, C. A.; Cruz-Delgado, V. J.; Neira-Velazquez, M. G.; Hernandez-Hernandez, E.; Mendez-Padilla, M. G.; Medellin-Rodriguez, F. J.
Source:
CARBON 47 (8): 1916-1921 JUL 2009
Language:
English
Document Type:
Article
KeyWords Plus:
ICE-NANOTUBES; FUNCTIONALIZATION; POLYMERIZATION; NANOPARTICLES; DEPOSITION; FILMS; WATER
Abstract:
Multi-walled carbon nanotubes (MWCNTs) were modified using plasma polymerization with ethylene glycol (EG) as monomer. Conditions of the EG plasma process in a specially designed reactor and the plasma-polymerized ethylene glycol (PPEG) coating were studied. The study involved varying the plasma powers of 10 and 20 W at a constant process time of 60 min, and EG flow rate of 0.15 cm(3)/min. Dispersion of the modified MWCNTs was evaluated in several solvents, showing hydrophilic behavior. Morphology of the PPEG coating and the functional groups (hydroxyl) on its surface were characterized by both transmission electron microscope and FTIR spectroscopy. Characterization by thermogravimetric analysis and FTIR suggested that the hydroxyl groups of the PPEG coating residing inside the nanotubes possessed higher thermal stability than the ones outside. (C) 2009 Elsevier Ltd. All rights reserved.
Reprint Address:
Avila-Orta, CA, Ctr Invest Quim Aplicada, Blvd Enrique Reyna 140, Saltillo 25253, Coahuila, Mexico.
Research Institution addresses:
[Avila-Orta, C. A.; Cruz-Delgado, V. J.; Neira-Velazquez, M. G.; Hernandez-Hernandez, E.; Mendez-Padilla, M. G.] Ctr Invest Quim Aplicada, Saltillo 25253, Coahuila, Mexico; [Medellin-Rodriguez, F. J.] Univ Autonoma San Luis Potosi, CIEP FCQ, San Luis Potosi 78210, Mexico
E-mail Address:
cavila@ciqa.mx
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29
Times Cited:
0
Publisher:
PERGAMON-ELSEVIER SCIENCE LTD; THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
Subject Category:
Chemistry, Physical; Materials Science, Multidisciplinary
ISSN:
0008-6223
DOI:
10.1016/j.carbon.2009.02.033
IDS Number:
456OG
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Title:
Extrusion of transmitter, water and ions generates forces to close fusion pore
Authors:
Tajparast, M; Glavinovic, MI
Author Full Names:
Tajparast, M.; Glavinovic, M. I.
Source:
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES 1788 (5): 993-1008 MAY 2009
Language:
English
Document Type:
Article
Author Keywords:
Fusion pore; Nanofluidic; Transmitter; Pore dynamics; Exocytosis; Poisson-Nernst-Planck; Navier-Stokes; Transport; Porous media; Nano-electromechanical system
KeyWords Plus:
QUANTAL SIZE; SYNAPTIC VESICLES; NEUROMUSCULAR-JUNCTION; HIPPOCAMPAL SYNAPSES; CHROMAFFIN GRANULES; SECRETORY GRANULES; CONTINUUM-THEORIES; BROWNIAN DYNAMICS; CARBON NANOTUBE; SURFACE-CHARGE
Abstract:
During exocytosis the fusion pore opens rapidly, then dilates gradually, and may subsequently close completely, but what controls its dynamics is not well understood. In this study we focus our attention on forces acting on the pore wall, and which are generated solely by the passage of transmitter, ions and water through the open fusion pore. The transport through the charged cylindrical nano-size pore is simulated using a coupled system of Poisson-Nernst-Planck and Navier-Stokes equations and the forces that act radially on the wall of the fusion pore are then estimated. Four forces are considered: a) inertial force, b) pressure, c) viscotic force, and d) electrostatic force. The inertial and viscotic forces are small, but the electrostatic force and the pressure are typically significant. High vesicular pressure tends to open the fusion pore, but the pressure induced by the transport of charged particles (glutamate, ions), which is predominant when the pore wall charge de!
nsity is high tends to close the pore. The electrostatic force, which also depends on the charge density on the pore wall, is weakly repulsive before the pore dilates, but becomes attractive and pronounced as the pore dilates. Given that the vesicular concentration of free transmitter can change rapidly due to the release, or owing to the dissociation from the gel matrix. we evaluated how much and how rapidly a change of the vesicular K+-glutamate(-) concentration affects the concentration of glutamate(-) and ions in the pore and how such changes alter the radial force on the wall of the fusion pore. A step-like rise of the vesicular K+-glutamate(-) concentration leads to a chain of events. Pore concentration (and efflux) of both K+ and glutamate(-) rise reaching their new steady-state values in less than 100 ns. Interestingly within a similar time interval the pore concentration of Na+ also rises, whereas that of Cl- diminishes, although their extra-cellular concentration !
does not change. Finally such changes affect also the water mo!
vement.
Water efflux changes bi-phasically, first increasing before decreasing to a new, but lower steady-state value. Nevertheless, even under such conditions an overall approximate neutrality of the pore is maintained remarkably well, and the electrostatic, but also inertial, viscotic and pressure forces acting on the pore wall remain constant. In conclusion the extrusion of the vesicular content generates forces, primarily the force due to the electro-kinetically induced pressure and electrostatic force (both influenced by the pore radius and even more by the charge density on the pore wall). which tend to close the fusion pore. (C) 2009 Elsevier B.V. All rights reserved.
Reprint Address:
Glavinovic, MI, McGill Univ, Dept Physiol, 3655 Sir William Oster Promenade, Montreal, PQ H3G 1Y6, Canada.
Research Institution addresses:
[Glavinovic, M. I.] McGill Univ, Dept Physiol, Montreal, PQ H3G 1Y6, Canada; [Tajparast, M.] McGill Univ, Dept Civil Engn, Montreal, PQ H3G 1Y6, Canada
E-mail Address:
mladen.glavinovic@mcgill.ca
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Cited Reference Count:
58
Times Cited:
0
Publisher:
ELSEVIER SCIENCE BV; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Subject Category:
Biochemistry & Molecular Biology; Biophysics
ISSN:
0005-2736
DOI:
10.1016/j.bbamem.2009.01.018
IDS Number:
447KS
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If you have any questions, please visit the Thomson Scientific Technical Support Contact Information Web page:
http://www.thomsonscientific.com/support/techsupport
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