Friday, April 15, 2011

ISI Web of Knowledge Alert - Hummer, G

ISI Web of Knowledge Citation Alert

Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 22 AUG 2011
Number of Citing Articles: 1 new records this week (1 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Combined 3D-QSAR, Molecular Docking and Molecular Dynamics Study on Derivatives of Peptide Epoxyketone and Tyropeptin-Boronic Acid as Inhibitors Against the beta 5 Subunit of Human 20S Proteasome

Authors:
Liu, JL; Zhang, H; Xiao, ZT; Wang, FF; Wang, X; Wang, YH

Author Full Names:
Liu, Jianling; Zhang, Hong; Xiao, Zhengtao; Wang, Fangfang; Wang, Xia; Wang, Yonghua

Source:
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 12 (3): 1807-1835 MAR 2011

Language:
English

Document Type:
Article

Author Keywords:
ubiquitin-proteasome; 3D-QSAR; CoMFA; CoMSIA; homology modeling; molecular docking; molecular dynamics

KeyWords Plus:
CRYSTAL-STRUCTURE; SWISS-MODEL; ANGSTROM RESOLUTION; MULTIPLE-MYELOMA; COMSIA METHODS; CORE PARTICLE; SYSTEM; BORTEZOMIB; BINDING; DESIGN

Abstract:
An abnormal ubiquitin-proteasome is found in many human diseases, especially in cancer, and has received extensive attention as a promising therapeutic target in recent years. In this work, several in silico models have been built with two classes of proteasome inhibitors (PIs) by using 3D-QSAR, homology modeling, molecular docking and molecular dynamics (MD) simulations. The study resulted in two types of satisfactory 3D-QSAR models, i.e., the CoMFA model (Q(2) = 0.462, R-pred(2) = 0.820) for epoxyketone inhibitors (EPK) and the CoMSIA model (Q(2) = 0.622, R-pred(2) = 0.821) for tyropeptin-boronic acid derivatives (TBA). From the contour maps, some key structural factors responsible for the activity of these two series of PIs are revealed. For EPK inhibitors, the N-cap part should have higher electropositivity; a large substituent such as a benzene ring is favored at the C6-position. In terms of TBA inhibitors, hydrophobic substituents with a larger size anisole group are pr
eferential at the C8-position; higher electropositive substituents like a naphthalene group at the C3-position can enhance the activity of the drug by providing hydrogen bond interaction with the protein target. Molecular docking disclosed that residues Thr60, Thr80, Gly106 and Ser189 play a pivotal role in maintaining the drug-target interactions, which are consistent with the contour maps. MD simulations further indicated that the binding modes of each conformation derived from docking is stable and in accord with the corresponding structure extracted from MD simulation overall. These results can offer useful theoretical references for designing more potent PIs.

Reprint Address:
Wang, YH, NW A&F Univ, Ctr Bioinformat, Yangling 712100, Shaanxi, Peoples R China.

Research Institution addresses:
[Xiao, Zhengtao; Wang, Yonghua] NW A&F Univ, Ctr Bioinformat, Yangling 712100, Shaanxi, Peoples R China; [Liu, Jianling; Zhang, Hong; Wang, Fangfang] NW Univ Xian, Coll Life Sci, Xian 710069, Shaanxi, Peoples R China; [Wang, Xia] Dalian Univ Technol, Sch Chem Engn, Dalian 116012, Peoples R China

E-mail Address:
yh_wang@nwsuaf.edu.cn

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Cited Reference Count:
66

Times Cited:
0

Publisher:
MDPI AG; KANDERERSTRASSE 25, CH-4057 BASEL, SWITZERLAND

Subject Category:
Chemistry, Multidisciplinary

ISSN:
1422-0067

DOI:
10.3390/ijms12031807

IDS Number:
740HZ

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Friday, April 8, 2011

ISI Web of Knowledge Alert - Hummer, G

ISI Web of Knowledge Citation Alert

Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 22 AUG 2011
Number of Citing Articles: 2 new records this week (2 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Bottom-up realization of a porous metal-organic nanotubular assembly

Authors:
Otsubo, K; Wakabayashi, Y; Ohara, J; Yamamoto, S; Matsuzaki, H; Okamoto, H; Nitta, K; Uruga, T; Kitagawa, H

Author Full Names:
Otsubo, Kazuya; Wakabayashi, Yusuke; Ohara, Jun; Yamamoto, Shoji; Matsuzaki, Hiroyuki; Okamoto, Hiroshi; Nitta, Kiyofumi; Uruga, Tomoya; Kitagawa, Hiroshi

Source:
NATURE MATERIALS 10 (4): 291-295 APR 2011

Language:
English

Document Type:
Article

KeyWords Plus:
CARBON NANOTUBES; LADDER COMPOUNDS; DENSITY-WAVE; VALENCE; COMPLEXES; STATE; PD

Abstract:
Nanotubes are generally prepared from their constituent elements at high temperatures, and thus it is difficult to control their size, shape and electronic states. One useful approach for synthesizing well-defined nanostructures involves the use of building blocks such as metal ions and organic molecules. Here, we show the successful creation of an assembly of infinite square prism-shaped metal-organic nanotubes obtained from the simple polymerization of a square-shaped metal-organic frame. The constituent nanotube has a one-dimensional (1D) channel with a window size of 5.9 x 5.9 angstrom(2), and can adsorb water (H2O) and alcohol vapours, whereas N-2 and CO2 do not adhere. It consists of four 1D covalent chains that constitute a unique electronic structure of 'charge-density wave (CDW) quartets' on crystallization. Moreover, exchanging structural components and guest molecules enables us to control its semiconductive bandgap. These findings demonstrate the possibility of bo
ttom-up construction of new porous nanotubes, where their degrees of freedom in both pore space and framework can be used.

Reprint Address:
Otsubo, K, Kyoto Univ, Grad Sch Sci, Div Chem, Sakyo Ku, Kitashirakawa Oiwake Cho, Kyoto 6068502, Japan.

Research Institution addresses:
[Otsubo, Kazuya; Kitagawa, Hiroshi] Kyoto Univ, Grad Sch Sci, Div Chem, Sakyo Ku, Kyoto 6068502, Japan; [Otsubo, Kazuya; Kitagawa, Hiroshi] Kyushu Univ, Fac Sci, Dept Chem, Higashi Ku, Fukuoka 8128581, Japan; [Otsubo, Kazuya; Okamoto, Hiroshi; Kitagawa, Hiroshi] Japan Sci & Technol Agcy JST, Core Res Evolut Sci & Technol CREST, Chiyoda Ku, Tokyo 1020075, Japan; [Wakabayashi, Yusuke] Osaka Univ, Grad Sch Engn Sci, Div Mat Phys, Toyonaka, Osaka 5608531, Japan; [Ohara, Jun; Yamamoto, Shoji] Hokkaido Univ, Fac Sci, Div Phys, Kita Ku, Sapporo, Hokkaido 0600810, Japan; [Matsuzaki, Hiroyuki; Okamoto, Hiroshi] Univ Tokyo, Grad Sch Frontier Sci, Dept Adv Mat Sci, Chiba 2778561, Japan; [Nitta, Kiyofumi; Uruga, Tomoya] Japan Synchrotron Radiat Res Inst JASRI, Sayo, Hyogo 6795198, Japan; [Kitagawa, Hiroshi] Kyoto Univ, Inst Integrated Cell Mat Sci iCeMS, Sakyo Ku, Kyoto 6068501, Japan; [Kitagawa, Hiroshi] Kyushu Univ, INAMORI Frontier Res Ctr, Nishi Ku, Fukuoka 8193095, Japan

E-mail Address:
kazuya@kuchem.kyoto-u.ac.jp; kitagawa@kuchem.kyoto-u.ac.jp

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Cited Reference Count:
30

Times Cited:
0

Publisher:
NATURE PUBLISHING GROUP; MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND

Subject Category:
Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter

ISSN:
1476-1122

DOI:
10.1038/NMAT2963

IDS Number:
739UU

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Title:
Urea-Induced Drying of Hydrophobic Nanotubes: Comparison of Different Urea Models

Authors:
Xiu, P; Yang, ZX; Zhou, B; Das, P; Fang, HP; Zhou, RH

Author Full Names:
Xiu, Peng; Yang, Zaixing; Zhou, Bo; Das, Payel; Fang, Haiping; Zhou, Ruhong

Source:
JOURNAL OF PHYSICAL CHEMISTRY B 115 (12): 2988-2994 MAR 31 2011

Language:
English

Document Type:
Article

KeyWords Plus:
MOLECULAR-DYNAMICS; PROTEIN DENATURATION; CHEMICAL DENATURATION; COMPUTER-SIMULATION; POTENTIAL FUNCTIONS; CARBON NANOTUBES; WATER MIXTURES; DIPOLE-MOMENT; FORCE-FIELD; GUANIDINIUM

Abstract:
In a previous study, we performed the molecular dynamics (MD) simulations of various carbon nanotubes solvated in 8 M urea and observed a striking phenomenon of urea-induced drying of hydrophobic nanotubes, which resulted from the stronger dispersion interaction of urea than water with nanotube (Das, P.; Zhou, R. H. J. Phys. Chem. B 2010, 114, 5427-5430). In this paper, we have compared five different urea models to investigate if the above phenomenon is sensitive to the urea models used. We demonstrate through MD simulations that the drying phenomenon and its physical mechanism are qualitatively independent of the urea models. Consistent with our previous study, our current analyses with both interaction potential energy and association free energy indicate that there is a "dry state" inside the carbon nanotubes, which is caused by the urea's preferential binding to nanotubes through stronger dispersion interactions. These results also have implications for understanding the
urea-induced protein denaturation by providing further evidence of the potential existence of a "dry globule"-like transient state during protein unfolding and the "direct interaction mechanism" (whereby urea attacks protein directly, rather than disrupts water structure as a "water breaker"). In addition, our study highlights the crucial role of dispersion interaction in the selective absorption of molecules in hydrophobic nanopores and may have significance for nanoscience and nanotechnology.

Reprint Address:
Zhou, RH, IBM Corp, Thomas J Watson Res Ctr, Computat Biol Ctr, 1101 Kitchawan Rd, Yorktown Hts, NY 10598 USA.

Research Institution addresses:
[Das, Payel; Zhou, Ruhong] IBM Corp, Thomas J Watson Res Ctr, Computat Biol Ctr, Yorktown Hts, NY 10598 USA; [Xiu, Peng; Yang, Zaixing] Zhejiang Univ, Dept Phys, Bio X Lab, Hangzhou 310027, Zhejiang, Peoples R China; [Zhou, Bo; Fang, Haiping] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China; [Zhou, Bo] Chinese Acad Sci, Grad Sch, Beijing 100080, Peoples R China

E-mail Address:
ruhongz@us.ibm.com

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Cited Reference Count:
56

Times Cited:
0

Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA

Subject Category:
Chemistry, Physical

ISSN:
1520-6106

DOI:
10.1021/jp108303q

IDS Number:
738MU

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Friday, April 1, 2011

ISI Web of Knowledge Alert - Hummer, G

ISI Web of Knowledge Citation Alert

Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 22 AUG 2011
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Title:
A review of reverse osmosis membrane materials for desalination-Development to date and future potential

Authors:
Lee, KP; Arnot, TC; Mattia, D

Author Full Names:
Lee, Kali Peng; Arnot, Tom C.; Mattia, Davide

Source:
JOURNAL OF MEMBRANE SCIENCE 370 (1-2): 1-22 MAR 15 2011

Language:
English

Document Type:
Review

Author Keywords:
Desalination; Reverse osmosis (RO); Membrane material; Membrane performance; Nano-materials

KeyWords Plus:
CARBON NANOTUBE MEMBRANES; FILM COMPOSITE MEMBRANE; POLYAMIDE MOLECULAR-STRUCTURE; ATOMIC-FORCE MICROSCOPY; CARBIDE-DERIVED CARBON; RIGID STAR AMPHIPHILES; NANOFILTRATION MEMBRANES; SEAWATER DESALINATION; INTERFACIAL POLYMERIZATION; ZEOLITE MEMBRANES

Abstract:
Reverse osmosis (RO) is currently the most important desalination technology and it is experiencing significant growth. The objective of this paper is to review the historical and current development of RO membrane materials which are the key determinants of separation performance and water productivity, and hence to define performance targets for those who are developing new RO membrane materials. The chemistry, synthesis mechanism(s) and desalination performance of various RO membranes are discussed from the point of view of membrane materials science. The review starts with the first generation of asymmetric polymeric membranes and finishes with current proposals for nano-structured membrane materials. The paper provides an overview of RO performance in relation to membrane materials and methods of synthesis.
To date polymeric membranes have dominated the RO desalination industry. From the late 1950s to the 1980s the research effort focussed on the search for optimum polymeric membrane materials. In subsequent decades the performance of RO membranes has been optimised via control of membrane formation reactions, and the use of poly-condensation catalysts and additives. The performance of state-of-the-art RO membranes has been highlighted. Nevertheless, the advances in membrane permselectivity in the past decade has been relatively slow, and membrane fouling remains a severe problem.
The emergence of nano-technology in membrane materials science could offer an attractive alternative to polymeric materials. Hence nano-structured membranes are discussed in this review including zeolite membranes, thin film nano-composite membranes, carbon nano-tube membranes, and biomimetic membranes. It is proposed that these novel materials represent the most likely opportunities for enhanced RO desalination performance in the future, but that a number of challenges remain with regard to their practical implementation. (C) 2010 Elsevier B.V. All rights reserved.

Reprint Address:
Mattia, D, Univ Bath, Dept Chem Engn, Bath BA2 7AY, Avon, England.

Research Institution addresses:
[Lee, Kali Peng; Arnot, Tom C.; Mattia, Davide] Univ Bath, Dept Chem Engn, Bath BA2 7AY, Avon, England

E-mail Address:
D.Mattia@bath.ac.uk

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Cited Reference Count:
209

Times Cited:
0

Publisher:
ELSEVIER SCIENCE BV; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS

Subject Category:
Engineering, Chemical; Polymer Science

ISSN:
0376-7388

DOI:
10.1016/j.memsci.2010.12.036

IDS Number:
734RV

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Title:
Fluctuation Effects of the Electric Field Induced by Water on a Graphene Dot Band Gap

Authors:
Dalosto, SD; Tinte, S

Author Full Names:
Dalosto, Sergio D.; Tinte, Silvia

Source:
JOURNAL OF PHYSICAL CHEMISTRY C 115 (11): 4381-4386 MAR 24 2011

Language:
English

Document Type:
Article

KeyWords Plus:
NANORIBBONS; NANOTUBES; OXIDE

Abstract:
We investigate how a box of water molecules affects the HOMO LUMO gap of a rectangular graphene nanodot (GND) with two zigzag and two armchair edges, using a combination of first principles and molecular mechanics, and also classical molecular dynamics. A GND is solvated in a periodic box of water molecules, and the HOMO LUMO gap is computed for some snapshots taken from a molecular dynamics simulation. Although an isolated GND has a semiconductor state with degenerate alpha and beta gaps, we find that, in a solvated GND, that degeneracy broken and the gaps of both spins flavors oscillate following the time fluctuations in strength and direction of the electric field generated by the solvent at the edges. The average electric field generated by the water molecules causes an effect equivalent to applying a uniform electric field of 0.16 V/angstrom computed at the PBE level of theory. In particular, this field is not strong enough to change the GND semiconductor ground state to
a half-metallic one in nanodots with dimensions smaller than 2.5 nm, as those studied here. These results can be useful in the design of sensors based on graphene, indicating that important fluctuations in the energy gap can occur if water molecules are present.

Reprint Address:
Dalosto, SD, INTEC CONICET, Guemes 3450, RA-3000 Santa Fe, Argentina.

Research Institution addresses:
[Dalosto, Sergio D.] INTEC CONICET, RA-3000 Santa Fe, Argentina; Univ Nacl Litoral, RA-3000 Santa Fe, Argentina

E-mail Address:
dalosto@intec.unl.edu.ar

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Cited Reference Count:
44

Times Cited:
0

Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA

Subject Category:
Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary

ISSN:
1932-7447

DOI:
10.1021/jp109297p

IDS Number:
735GK

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Title:
Syntheses, structures, and photoluminescence of lanthanide coordination polymers with pyridine-2,3,5,6-tetracarboxylic acid

Authors:
Yang, AH; Gao, HL; Cui, JZ; Zhao, B

Author Full Names:
Yang, Ai-Hong; Gao, Hong-Ling; Cui, Jian-Zhong; Zhao, Bin

Source:
CRYSTENGCOMM 13 (6): 1870-1876 2011

Language:
English

Document Type:
Article

KeyWords Plus:
ORGANIC SUPRAMOLECULAR COMPLEX; CYCLIC WATER HEPTAMER; SOLID-STATE; PYRAZINE-2,3,5,6-TETRACARBOXYLIC ACID; CRYSTAL-STRUCTURE; (H2O)(10) CLUSTER; 1,2,4,5-BENZENETETRACARBOXYLIC ACID; MOLECULAR RECOGNITION; FRAMEWORK STRUCTURES; ICE

Abstract:
Six lanthanide(III) coordination polymers with the formulae {[Ln(Hpdtc)(H2O)(3)]center dot H2O}(n) [Ln = La (1), Ce (2), Pr (3)], {[Ln(Hpdtc)(H2O)(2)]center dot 2H(2)O}(n) [Ln = Eu (4), Tb (5)] and {SmK(pdtc)(H2O)(4)} n (6) (H(4)pdtc = pyridine-2,3,5,6-tetracarboxylic acid) have been synthesized by reacting the corresponding rare earth salts or oxides with H(4)pdtc under hydrothermal conditions. In the three kinds of structure, H(4)pdtc displays three different coordination modes. H(4)pdtc is an elegant ligand with rich coordination sites and low symmetry, but has seldom been used to synthesize complexes. 1-6 are the first examples from lanthanide ions and H(4)pdtc. Furthermore, the novel wave-like T3(2)4(2)6(2) water tape with (H2O)(4) as the substructure is present in complex 6. The two complexes of Eu(III) and Tb(III) exhibit the corresponding characteristic luminescence.

Reprint Address:
Cui, JZ, Tianjin Univ, Dept Chem, Tianjin 300072, Peoples R China.

Research Institution addresses:
[Yang, Ai-Hong; Gao, Hong-Ling; Cui, Jian-Zhong] Tianjin Univ, Dept Chem, Tianjin 300072, Peoples R China; [Zhao, Bin] Nankai Univ, Dept Chem, Tianjin 300071, Peoples R China

E-mail Address:
cuijianzhong@tju.edu.cn

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Cited Reference Count:
73

Times Cited:
0

Publisher:
ROYAL SOC CHEMISTRY; THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND

Subject Category:
Chemistry, Multidisciplinary; Crystallography

ISSN:
1466-8033

DOI:
10.1039/c0ce00397b

IDS Number:
729BV

========================================================================

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Title:
Raman spectroscopy of iodine molecules trapped in zeolite crystals

Authors:
Guo, WH; Wang, DD; Hu, JM; Tang, ZK; Du, SW

Author Full Names:
Guo, Wenhao; Wang, Dingdi; Hu, Juanmei; Tang, Z. K.; Du, Shengwang

Source:
APPLIED PHYSICS LETTERS 98 (4): Art. No. 043105 JAN 24 2011

Language:
English

Document Type:
Article

KeyWords Plus:
CARBON NANOTUBE; HYPERFINE INTERACTIONS; CHANNELS; STATE; NM

Abstract:
We study the Raman spectroscopy of neutral iodine molecules confined in the channels of zeolite AlPO4-5 (AFI) and AlPO4-11 (AEL) crystals, which shows that the molecular vibration states are significantly modified by the confinements from the nanosize channels. An iodine molecule trapped in the AEL crystal has an effective internuclear potential close to an ideal harmonic oscillator, while that in the AFI crystal behaves similarly to that in free space. The results are further confirmed by measuring the temperature dependence of Raman spectral width. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3549194]

Reprint Address:
Du, SW, Hong Kong Univ Sci & Technol, Dept Phys, Kowloon, Hong Kong, Peoples R China.

Research Institution addresses:
[Guo, Wenhao; Wang, Dingdi; Hu, Juanmei; Tang, Z. K.; Du, Shengwang] Hong Kong Univ Sci & Technol, Dept Phys, Kowloon, Hong Kong, Peoples R China

E-mail Address:
phzktang@ust.hk; dusw@ust.hk

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Times Cited:
0

Publisher:
AMER INST PHYSICS; CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA

Subject Category:
Physics, Applied

ISSN:
0003-6951

DOI:
10.1063/1.3549194

IDS Number:
712OR

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Title:
Control of Unidirectional Transport of Single-File Water Molecules through Carbon Nanotubes in an Electric Field

Authors:
Su, JY; Guo, HX

Author Full Names:
Su, Jiaye; Guo, Hongxia

Source:
ACS NANO 5 (1): 351-359 JAN 2010

Language:
English

Document Type:
Article

Author Keywords:
water molecule; transport; carbon nanotube; electric field; molecular dynamics simulation

KeyWords Plus:
NONPOLAR CAVITIES; DRUG-DELIVERY; ICE NANOTUBES; CHANNEL; MEMBRANES; COMPOSITES; MECHANISM; CLUSTERS; PROTEIN; DESALINATION

Abstract:
The transport of water molecules through nanopores is not only crucial to biological activities but also useful for designing novel nanofluidic devices. Despite considerable effort and progress that has been made, a controllable and unidirectional water flow is still difficult to achieve and the underlying mechanism is far from being understood. In this paper, using molecular dynamics simulations, we systematically investigate the effects of an external electric field on the transport of single-file water molecules through a carbon nanotube (CNT). We find that the orientation of water molecules inside the CNT can be well-tuned by the electric field and is strongly coupled to the water flux. This orientation induced water flux is energetically due to the asymmetrical water water interaction along the CNT ills. The wavelike water density profiles are disturbed under strong field strengths. The frequency of flipping for the water dipoles will decrease as the field strength is in
creased, and the flipping events vanish completely for the relatively large field strengths. Most importantly, a critical field strength E, related to the water flux is found. The water flux is increased as E is increased for E <= E-o while it is almost unchanged for E > E-c. Thus, the electric field offers a level of governing for unidirectional water flow, which may have some biological applications and provides a route for designing efficient nanopumps.

Reprint Address:
Guo, HX, Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Joint Lab Polymer Sci & Mat,State Key Lab Polymer, Beijing 100190, Peoples R China.

Research Institution addresses:
[Su, Jiaye; Guo, Hongxia] Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Joint Lab Polymer Sci & Mat,State Key Lab Polymer, Beijing 100190, Peoples R China

E-mail Address:
hxguo@iccas.ac.cn

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75

Times Cited:
0

Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA

Subject Category:
Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary

ISSN:
1936-0851

DOI:
10.1021/nn1014616

IDS Number:
710CA

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Title:
Helical Encapsulation of Graphene Nanoribbon into Carbon Nanotube

Authors:
Jiang, YY; Li, H; Li, YF; Yu, HQ; Liew, KM; He, YZ; Liu, XF

Author Full Names:
Jiang, Yanyan; Li, Hui; Li, Yunfang; Yu, Haiqing; Liew, Kim M.; He, Yezeng; Liu, Xiangfa

Source:
ACS NANO 5 (3): 2126-2133 MAR 2011

Language:
English

Document Type:
Article

Author Keywords:
molecular dynamics simulation; graphene nanoribbon; carbon nanotube; helical configuration; the pi-pi stacking interaction; nanoscale carriers

KeyWords Plus:
FORCE-FIELD; WATER; DYNAMICS; OXIDE; TRANSPORTATION; ENERGETICS; BEHAVIOR; CHANNEL; COMPASS; ESTERS

Abstract:
Molecular dynamics (MD) simulations were performed to study interaction between the graphene nanoribbon (GNR) and single-wall carbon nanotube (SWCNT). The GNR enters the SWCNT spontaneously to display a helical configuration which is quite similar to the chloroplast in the spirogyra cell. This unique phenomenon results from the combined action of the van der Waals potential well and the pi-pi stacking interaction. The size of SWCNT and GNR should satisfy some certain conditions in the helical encapsulation process. A DNA-like double helix would be formed inside the SWCNT with the encapsulation of two GNRs. A water cluster enclosed in the SWCNT has great effect on the formation of the GNR helix in the tube. Furthermore, we also studied the possibility that the spontaneous encapsulation of GNR is used for substance delivery. The expected outcome of these properties is to provide novel strategies to design nanoscale carriers and reaction devices.

Reprint Address:
Li, H, Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Peoples R China.

Research Institution addresses:
[Jiang, Yanyan; Li, Hui; Li, Yunfang; Yu, Haiqing; He, Yezeng; Liu, Xiangfa] Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Peoples R China; [Liew, Kim M.] City Univ Hong Kong, Dept Bldg & Construct, Kowloon, Hong Kong, Peoples R China

E-mail Address:
lihuilmy@hotmail.com

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Cited Reference Count:
47

Times Cited:
0

Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA

Subject Category:
Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary

ISSN:
1936-0851

DOI:
10.1021/nn103317u

IDS Number:
737LP

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Friday, March 25, 2011

ISI Web of Knowledge Alert - Hummer, G

ISI Web of Knowledge Citation Alert

Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 22 AUG 2011
Number of Citing Articles: 7 new records this week (7 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Frictionless Sliding of Single-Stranded DNA in a Carbon Nanotube Pore Observed by Single Molecule Force Spectroscopy

Authors:
Lulevich, V; Kim, S; Grigoropoulos, CP; Noy, A

Author Full Names:
Lulevich, Valentin; Kim, Sangil; Grigoropoulos, Costas P.; Noy, Aleksandr

Source:
NANO LETTERS 11 (3): 1171-1176 MAR 2011

Language:
English

Document Type:
Article

Author Keywords:
Single molecule force spectroscopy; DNA; carbon nanotubes; CNT membrane; nanofluidics; molecular friction

KeyWords Plus:
MICROSCOPY; TRANSPORT; INSERTION; HYBRIDS

Abstract:
Smooth inner pores of carbon nanotubes (CNT) provide a fascinating model for studying biological transport. We used an atomic force microscope to pull a single-stranded DNA oligomer from a carbon nanotube pore. DNA extraction from CNT pores occurs at a nearly constant force, which is drastically different from the elastic profile commonly observed during polymer stretching with atomic force microscopy. We show that a combination of the frictionless nanotube pore walls and an unfavorable DNA solvation energy produces this constant force profiles.

Reprint Address:
Noy, A, UC Merced, Sch Nat Sci, Merced, CA 95343 USA.

Research Institution addresses:
[Noy, Aleksandr] UC Merced, Sch Nat Sci, Merced, CA 95343 USA; [Lulevich, Valentin; Grigoropoulos, Costas P.] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA; [Kim, Sangil] Porifera Inc, Hayward, CA USA; [Lulevich, Valentin; Kim, Sangil; Noy, Aleksandr] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA USA

E-mail Address:
anoy@ucmerced.edu

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Cited Reference Count:
28

Times Cited:
0

Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA

Subject Category:
Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary

ISSN:
1530-6984

DOI:
10.1021/nl104116s

IDS Number:
730UY

========================================================================

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Title:
Growth stimulation of gram (Cicer arietinum) plant by water soluble carbon nanotubes

Authors:
Tripathi, S; Sonkar, SK; Sarkar, S

Author Full Names:
Tripathi, Shweta; Sonkar, Sumit Kumar; Sarkar, Sabyasachi

Source:
NANOSCALE 3 (3): 1176-1181 2011

Language:
English

Document Type:
Article

KeyWords Plus:
CELL-MEMBRANES; TRANSLOCATION; TRANSPORTERS; ROOTS; MICE

Abstract:
Water soluble carbon nanotubes (wsCNTs) show enhancement of the growth rate of common gram (Cicer arietinum) plants. Treating plants with up to 6.0 mu g mL(-1) of wsCNT shows an increased growth rate in every part of the plant including the roots, shoots and also in branching. The noticeable difference between the wsCNT treated and controlled gram is the water uptake; in the former it is dramatically enhanced, suggesting better water absorption and retention related to enhanced growth. This work shows that unlike CNTs, wsCNTs are non-toxic to plant cells that conserve water transport in plants.

Reprint Address:
Sarkar, S, Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India.

Research Institution addresses:
[Tripathi, Shweta; Sonkar, Sumit Kumar; Sarkar, Sabyasachi] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India

E-mail Address:
abya@iitk.ac.in

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28

Times Cited:
0

Publisher:
ROYAL SOC CHEMISTRY; THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND

Subject Category:
Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied

ISSN:
2040-3364

DOI:
10.1039/c0nr00722f

IDS Number:
732VR

========================================================================

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Title:
Design of a one-way nanovalve based on carbon nanotube junction and C-60

Authors:
Chen, HY; Liu, ZF; Gong, XG; Sun, DY

Author Full Names:
Chen, H. Y.; Liu, Z. F.; Gong, X. G.; Sun, D. Y.

Source:
MICROFLUIDICS AND NANOFLUIDICS 10 (4): 927-933 APR 2011

Language:
English

Document Type:
Article

Author Keywords:
Molecular dynamics simulation; Nanofluid devices; Carbon nanotube junctions

KeyWords Plus:
MOLECULAR-DYNAMICS SIMULATIONS; WATER CHANNEL; FLUID-FLOW; MOTOR; PUMP

Abstract:
We report the conceptual construction of a one-way nanovalve based on a carbon nanotube intramolecular junction and a C-60. Using molecular dynamics simulations, we demonstrate the flow behavior of helium through the nanovalve as controlled by the pressure balance around C-60. The van der Waals interaction between C-60 and carbon nanotube keeps C-60 close to the junction, while the pressure balance around C-60 can juggle it between two adsorption sites, which in turn closes or opens the nanovalve.

Reprint Address:
Sun, DY, E China Normal Univ, Dept Phys, Shanghai 200062, Peoples R China.

Research Institution addresses:
[Chen, H. Y.; Sun, D. Y.] E China Normal Univ, Dept Phys, Shanghai 200062, Peoples R China; [Liu, Z. F.] Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China; [Liu, Z. F.] Chinese Univ Hong Kong, Ctr Sci Modeling & Computat, Shatin, Hong Kong, Peoples R China; [Gong, X. G.] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

E-mail Address:
dysun@phy.ecnu.edu.cn

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Cited Reference Count:
39

Times Cited:
0

Publisher:
SPRINGER HEIDELBERG; TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY

Subject Category:
Nanoscience & Nanotechnology; Instruments & Instrumentation; Physics, Fluids & Plasmas

ISSN:
1613-4982

DOI:
10.1007/s10404-010-0719-8

IDS Number:
733HU

========================================================================

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Title:
Functional Relationships between Agonist Binding Sites and Coupling Regions of Homomeric Cys-Loop Receptors

Authors:
Andersen, N; Corradi, J; Bartos, M; Sine, SM; Bouzat, C

Author Full Names:
Andersen, Natalia; Corradi, Jeremias; Bartos, Mariana; Sine, Steven M.; Bouzat, Cecilia

Source:
JOURNAL OF NEUROSCIENCE 31 (10): 3662-3669 MAR 9 2011

Language:
English

Document Type:
Article

KeyWords Plus:
NICOTINIC ACETYLCHOLINE-RECEPTOR; GABA(A) RECEPTOR; LIGAND-BINDING; ION-CHANNEL; M2 DOMAIN; RESOLUTION; RESIDUES; DYNAMICS; PRE-M1; WATER

Abstract:
Each subunit in a homopentameric Cys-loop receptor contains a specialized coupling region positioned between the agonist binding domain and the ion conductive channel. To determine the contribution of each coupling region to the stability of the open channel, we constructed a receptor subunit (alpha 7-5-HT3A) with both a disabled coupling region and a reporter mutation that alters unitary conductance, and coexpressed normal and mutant subunits. The resulting receptors show single-channel current amplitudes that are quantized according to the number of reporter mutations per receptor, allowing correlation of the number of intact coupling regions with mean open time. We find that each coupling region contributes an equal increment to the stability of the open channel. However, by altering the numbers and locations of active coupling regions and binding sites, we find that a coupling region in a subunit flanked by inactive binding sites can still stabilize the open channel. We a
lso determine minimal requirements for channel opening regardless of stability and find that channel opening can occur in a receptor with one active coupling region flanked by functional binding sites or with one active binding site flanked by functional coupling regions. The overall findings show that, whereas the agonist binding sites contribute interdependently and asymmetrically to open-channel stability, the coupling regions contribute independently and symmetrically.

Reprint Address:
Sine, SM, Mayo Clin, Coll Med, Receptor Biol Lab, Dept Physiol, Rochester, MN 55905 USA.

Research Institution addresses:
[Sine, Steven M.] Mayo Clin, Coll Med, Receptor Biol Lab, Dept Physiol, Rochester, MN 55905 USA; [Sine, Steven M.] Mayo Clin, Coll Med, Receptor Biol Lab, Dept Biomed Engn, Rochester, MN 55905 USA; [Sine, Steven M.] Mayo Clin, Coll Med, Receptor Biol Lab, Dept Neurol, Rochester, MN 55905 USA; [Andersen, Natalia; Corradi, Jeremias; Bartos, Mariana; Bouzat, Cecilia] Univ Nacl Sur, Inst Invest Bioquim, Consejo Nacl Invest Cient & Tecn, RA-8000 Bahia Blanca, Buenos Aires, Argentina

E-mail Address:
sine@mayo.edu; inbouzat@criba.edu.ar

Cited References:
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Cited Reference Count:
30

Times Cited:
0

Publisher:
SOC NEUROSCIENCE; 11 DUPONT CIRCLE, NW, STE 500, WASHINGTON, DC 20036 USA

Subject Category:
Neurosciences

ISSN:
0270-6474

DOI:
10.1523/JNEUROSCI.5940-10.2011

IDS Number:
732CJ

========================================================================

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Title:
C-60-polysulfone nanocomposite membranes: Entropic and enthalpic determinants of C-60 aggregation and its effects on membrane properties

Authors:
Taurozzi, JS; Crock, CA; Tarabara, VV

Author Full Names:
Taurozzi, Julian S.; Crock, Christopher A.; Tarabara, Volodymyr V.

Source:
DESALINATION 269 (1-3): 111-119 MAR 15 2011

Language:
English

Document Type:
Article

Author Keywords:
Polymer nanocomposite; C-60 fullerene; Phase inversion; Polysulfone; Enthalpic and entropic interactions

KeyWords Plus:
AEROSIL COMPOSITE MEMBRANES; CELLULOSE-ACETATE MEMBRANES; CARBON NANOTUBES; PHASE-INVERSION; ESTROGENIC COMPOUNDS; POLYMER COMPOSITES; FUEL-CELLS; SEPARATION; WATER; NANOPARTICLES

Abstract:
The study focuses on the effects of C-60 filler on the phase inversion process and related changes in the morphology and separation properties of cast C-60-polysulfone nanocomposite membranes. The effects of C-60 on the rejection and permeability of the cast membranes are correlated to rheological and demixing properties of the corresponding casting mixtures. The observed differences between C-60-free and nanocomposite membranes are interpreted as resulting from enthalpic and entropic C-60-polysulfone interactions that drive and are mediated by the aggregation of C-60. Only 30 nm and smaller C-60 aggregates are observed in membranes with the smallest (1% C-60/polysulfone by mass) C-60 loading. In contrast, only aggregates larger than 30 nm are found in composites with 5% and 10% C-60 loadings. A correlation between the demixing rate and permeability and a counter-correlation between permeability and rejection are observed for nanocomposite membranes for the entire C-60 loadin
gs range studied. The observed accumulation of the filler at the surface of internal membrane pores is attributed to the expulsion of C60 aggregates to the free surface for an entropic gain. The findings have implications for the design of polymer nanocomposite membranes as well as for the lifecycle analysis of nanomaterial-enabled products. (C) 2010 Elsevier B.V. All rights reserved.

Reprint Address:
Tarabara, VV, Michigan State Univ, Dept Civil & Environm Engn, E Lansing, MI 48824 USA.

Research Institution addresses:
[Taurozzi, Julian S.; Crock, Christopher A.; Tarabara, Volodymyr V.] Michigan State Univ, Dept Civil & Environm Engn, E Lansing, MI 48824 USA

E-mail Address:
tarabara@msu.edu

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54

Times Cited:
0

Publisher:
ELSEVIER SCIENCE BV; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS

Subject Category:
Engineering, Chemical; Water Resources

ISSN:
0011-9164

DOI:
10.1016/j.desal.2010.10.049

IDS Number:
730UO

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Title:
Wetting of Liquid Iron in Carbon Nanotubes and on Graphene Sheets: A Molecular Dynamics Study

Authors:
Gao, YF; Yang, Y; Sun, DY

Author Full Names:
Gao Yu-Feng; Yang Yang; Sun De-Yan

Source:
CHINESE PHYSICS LETTERS 28 (3): Art. No. 036102 MAR 2011

Language:
English

Document Type:
Article

KeyWords Plus:
CONTACT-ANGLE; LINE TENSION; VAPOR INTERFACE; ENERGY; CAPILLARITY; SIMULATION; POTENTIALS; DEPENDENCE; NANOWIRES; SURFACES

Abstract:
Using molecular dynamics simulations, we study the wetting of liquid iron in a carbon nanotube and on a graphene sheet. It is found that the contact angle of a droplet in a carbon nanotube increases linearly with the increase of wall curvature but is independent of the length of the filled liquid. The contact angle for a droplet on a graphene sheet decreases with the increasing droplet size. The line tension of a droplet on a graphene sheet is also obtained. Detailed studies show that liquid iron near the carbon walls exhibits the ordering tendencies in both the normal and tangential directions.

Reprint Address:
Gao, YF, E China Normal Univ, Dept Phys, Shanghai 200062, Peoples R China.

Research Institution addresses:
[Gao Yu-Feng; Yang Yang; Sun De-Yan] E China Normal Univ, Dept Phys, Shanghai 200062, Peoples R China

E-mail Address:
dysun@phy.ecnu.edu.cn

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Times Cited:
0

Publisher:
IOP PUBLISHING LTD; DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND

Subject Category:
Physics, Multidisciplinary

ISSN:
0256-307X

DOI:
10.1088/0256-307X/28/3/036102

IDS Number:
731PF

========================================================================

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Title:
Separation and Diameter-Sorting of Empty (End-Capped) and Water-Filled (Open) Carbon Nanotubes by Density Gradient Ultracentrifugation

Authors:
Cambre, S; Wenseleers, W

Author Full Names:
Cambre, Sofie; Wenseleers, Wim

Source:
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 50 (12): 2764-2768 2011

Language:
English

Document Type:
Article

Author Keywords:
carbon nanotubes; chirality; luminescence; surfactants; ultracentrifugation

KeyWords Plus:
DIFFERENTIATION; SPECTROSCOPY; SURFACTANTS

Reprint Address:
Wenseleers, W, Univ Antwerp, Dept Phys, Univ Pl 1, B-2610 Antwerp, Belgium.

Research Institution addresses:
[Cambre, Sofie; Wenseleers, Wim] Univ Antwerp, Dept Phys, B-2610 Antwerp, Belgium

E-mail Address:
wim.wenseleers@ua.ac.be

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31

Times Cited:
0

Publisher:
WILEY-BLACKWELL; COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA

Subject Category:
Chemistry, Multidisciplinary

ISSN:
1433-7851

DOI:
10.1002/anie.201007324

IDS Number:
732GQ

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