bluuebunny/crossref_metadata_2025 huggingface dataset:
Anelasticity correlated to vacancies in B2 Fe–Al alloys
Authors: Wu J. , Han F. S. , Gao Z. Y. , Hao G. L. , Wang Q. Z.
Published: January 2006

Internal friction behaviors of B2 Fe–Al alloys were examined to understand the correlation between the anelasticity and thermal vacancies. Three internal friction peaks were found in the rapidly cooled specimens at around 210 °C (P1), 410 °C (P2) and 520 °C (P3), respectively, while in the slowly cooled specimens, the P1 peak was significantly decreased and the P2 peak was decomposed into two peaks (P2L and P2H). All the internal friction peaks showed relaxational nature and they shifted toward high temperature with increasing frequency. It is suggested that the P1 peak originates from the reorientation of the divacancies composed of Fe vacancies and the nearest‐neighboring Al vacancies, the P2L peak from the dissociation and diffusion of the interstitial carbon atoms from the carbon‐vacancy complexes and the P2H peak from the reorientation of the triple defects. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Electronic and magnetic structure of ScMnO3
Authors: Bredow Thomas , Jug Karl , Evarestov Robert A.
Published: January 2006

The electronic and magnetic structure of the low‐temperature phase of ScMnO3 was studied theoretically from first principles. The solid phase was modeled with periodic supercells using three different methods: unrestricted Hartree–Fock, B3LYP and BLYP. The magnetic coupling constants obtained with these methods were compared with experimental values. The effect of lattice relaxation on the coupling constant was investigated. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Ab initio modeling of small diameter silicon nanowires
Authors: Durandurdu Murat
Published: January 2006

Using ab initio calculations, we predict stable small diameter silicon nanowires. The wires are constructed from the expended phases of silicon, clathrate Si(34) and Si(46) structures, and found to be energetically more favorable than the diamond type nanowires at the same diameters. Furthermore, the wires are semiconducting with band gap energy of 0.22 eV and 0.34 eV. Chemical passivation of the wires with hydrogen induces a broadening of band gap energy due to the quantum size effect and increases the hardness of the wires. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Theoretical influence of third molecule on reaction channels of weakly bound complex CO2… HF systems
Authors: Chen Shyh‐Jong , Chen Cheng , Hong Yaw‐Shun
Published: January 2006

In this investigation, reaction channels of weakly bound complexes CO2…HF, CO2…HF…NH3, CO2…HF…H2O and CO2…HF…CH3OH systems were established at the B3LYP/6‐311++G(3df,2pd) level, using the Gaussian 98 program. The conformers of syn‐fluoroformic acid or syn‐fluoroformic acid plus a third molecule (NH3, H2O, or CH3OH) were found to be more stable than the conformers of the related anti‐fluoroformic acid or anti‐fluoroformic acid plus a third molecule (NH3, H2O, or CH3OH). However, the weakly bound complexes were found to be more stable than either the related syn‐ and anti‐type fluoroformic acid or the acid plus third molecule (NH3, H2O, or CH3OH) conformers. They decomposed into CO2 + HF, CO2 + NH4F, CO2 + H3OF or CO2 + (CH3)OH2F combined molecular systems. The weakly bound complexes have four reaction channels, each of which includes weakly bound complexes and related systems. Moreover, each reaction channel includes two transition state structures. The transition state between the weakly bound complex and anti‐fluoroformic acid type structure (T13) is significantly larger than that of internal rotation (T23) between the syn‐ and anti‐FCO2H (or FCO2H…NH3, FCO2H…H2O, or FCO2H…CH3OH) structures. However, adding the third molecule NH3, H2O, or CH3OH can significantly reduce the activation energy of T13. The catalytic strengths of the third molecules are predicted to follow the order H2O < NH3 < CH3OH. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Stability of cyclic (H2O)n clusters within molecular solids: Role of aromaticity
Authors: Datta Ayan , Pati Swapan K.
Published: January 2006

Cyclic water clusters (H2O)n (n = 3–12) trapped inside organic/inorganic hosts do not correspond to the global energy minimal structures. Their closed loop connections through the H‐bonds, although weakly interacting, result in diamagnetic ring currents leading to what we term “H‐bonded aromaticity.” Such H‐bonded aromaticity in supramolecular structures generalizes the formation of such stable (H2O)n molecules confined within various host systems. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Carbonhydrogen versus carbonheteroatom activation by a high‐valent zirconium‐imido complex
Authors: Cundari Thomas R. , Pierpont Aaron W. , Rabaâ Hassan
Published: January 2006

A density functional theory (DFT) study of carbonhydrogen versus carbonheteroatom bond activation is presented. Heteroatom groups (X) investigated include X = F, Cl, OH, SH, NH2, PH2. The activating model complex is a prototypical d0 zirconium‐imide. While CX activation has a thermodynamic advantage over CH activation, the former has been found to have a kinetic advantage. Implications for catalytic hydrocarbon functionalization and phosphine–ligand degradation are discussed. The present results for a high‐valent metal complex are compared/contrasted with low‐valent bond activating complexes. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Excited electronic states and relative stabilities of C80 isomers
Authors: Slanina Zdeněk , Lee Shyi‐Long , Uhlík Filip , Adamowicz Ludwik , Nagase Shigeru
Published: January 2006

Very high temperatures of fullerene synthesis allow for a significant population of excited electronic states and thus for non‐negligible electronic partition functions. The issue is studied on the C80 isomeric system, as relatively low‐lying electronic excited states are known in this case. The set consists of seven isolated pentagon‐rule (IPR) cages. Computations suggest a species of D5d symmetry as the lowest‐energy structure in the set, although in observations a cage of D2 symmetry is more populated. The electronic partition functions are evaluated by means of the ZINDO method. The computed effects of the electronic excited states are still larger than in the previously tested examples. It is shown, however, that for the special conditions of the fullerene synthesis/isolation, the electronic partition function based on the singlet excited states only should better reflect the experimental population findings. The study is complemented with the MP2 =FC/6‐31G* evaluation of the separation energy between the D5d and D2 isomers that places the D2 species ∼2.8 kcal/mol below the D5d cage, i.e., the reversed order than in several previous calculations. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem 2006
Ethanol adsorption on SrTiO3 surfaces
Authors: Stashans Arvids , Viteri Ricardo , Torres Javier
Published: January 2006

Using a quantum chemical method developed for crystalline systems and a periodic large unit cell (LUC) model, ethanol, CH3CH2OH, adsorption on the SrTiO3 (001) surfaces is studied, considering both cubic and tetragonal lattices of the crystal. The investigation is carried out for the ethanol molecule as a whole complex and considering its decomposition into the ethylene and water. The structural and electronic effects involved in the adsorption are discussed. The obtained results predict a higher possibility of ethanol adsorption on the TiO2 face of the SrTiO3 (001) surfaces for both crystallographic lattices. The favored ethanol adsorption as a whole complex testifies the possibility of the ethanol molecule formation from the ethylene and water on the SrTiO3 (001) surface with the former acting as a catalyst. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
DFT study of three C22H14 isomers of tripentaprismane
Authors: Liu Feng‐Ling , Du Ai‐Ming , Guo Wei‐Ling , Zhai Yu‐Qing , Feng Shuai , Wang Su‐Jing
Published: January 2006

Structures, energies, and vibrational frequencies have been calculated for the three C22H14 isomers of tripentaprismane at the B3LYP/6‐31G** level of theory. Thus, the three C22H14 isomers of tripentaprismane have the form of coplanar tripentaprismane‐cage molecules. Symmetries of isomer 1, 2, and 3 are C2v, Cs, and C2v, respectively. Heats of formation of the three C22H14 isomers are estimated in the present work. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Extrapolation of the linear and nonlinear polarizabilities from ab initio finite oligomer calculations
Authors: Ding Fu‐Jiang , He Yun‐Qing , Zhao Ke‐Qing
Published: January 2006

Different definitions of property per unit cell and different fitting functions are employed to obtain the asymptotic limit values per unit cell of the polarizability (α), the first (β), and the second (γ) hyperpolarizabilities of an infinite oligomer. A 1/n power series function is found to be suitable for the average value and logarithmic average value per unit cell definition, and an exponentially decreasing function is found to be suitable for the difference value per unit cell definition. These conclusions are derived based on an equation expressing the total energy per unit cell of a finite linear oligomer as a power series of 1/n, presented from a perturbation treatment. Several calculations of long chain systems have been carried out to reach our conclusions. An equation of p(n)/n = a + b/n + c/n2 is strongly recommended for a least‐squares fitting of the properties per unit cell to achieve a stabilization behavior when the chain length is increased. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
RNA secondary structure 2D graphical representation without degeneracy
Authors: Liao Bo , Luo Jiawei , Li Renfa , Zhu Wen
Published: January 2006

A two‐dimensional graphical representation (2DGRR) of RNA secondary structures using a two Cartesian coordinates system has been derived for mathematical denotation of RNA structure. The 2DGRR resolves structure degeneracy and avoids loss of information and the limitation that different structures correspond to the same curve. The RNA pseudo‐knots also can be represented as 2D graphical representations. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Role of the one‐body Jastrow factor in the transcorrelated self‐consistent field equation
Authors: Umezawa Naoto , Chikyow Toyohiro
Published: January 2006

The one‐body Jastrow factor has been introduced into the transcorrelated variational Monte Carlo (TC‐VMC) method. The principal role of the one‐body Jastrow factor in the Jastrow–Slater‐type wave function is to prevent an unfavorable effect of the two‐body Jastrow factor that alters the charge density. In the TC‐VMC method, since the one‐body orbitals are optimized by the transcorrelated self‐consistent field (TC‐SCF) equations, which take into account the electron–electron correlation interactions originating from the two‐body Jastrow factor, the unfavorable effect of altering charge density can be avoided without introducing the one‐body Jastrow factor. However, it is found that it is still better to incorporate a one‐body Jastrow factor into the TC‐VMC method for the practical effect of reducing numerical errors caused by the Monte Carlo sampling and the re‐weighting calculations in solving the TC‐SCF equations. Moreover, since the one‐body Jastrow function adopted in the present work is constructed from the two‐body Jastrow factor without increasing any variational parameter, the computational cost is not significantly increased. The preferable effect of the use of the one‐body Jastrow factor in the TC‐VMC calculation is demonstrated for atoms. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Density function studies on the PtCl2‐catalyzed asymmetric cycloisomerization reaction of hydroxylated enynes
Authors: Meng Qingxi , Li Ming , Zhang Jinsheng , Shen Wei
Published: January 2006

The PtCl2‐catalyzed asymmetric cycloisomerization reaction of hydroxylated enynes was studied using density functional theory (DFT). All structures have been optimized completely at the B3LYP/6‐311G(d,p) level. As shown, the cycloisomerization reaction is exothermic. The cycloisomerization reaction mainly undergoes the formation of catalyst‐hydroxylated enzyme coordination, the asymmetric cyclopropyl platinum carbene, catalyst–cyclopropyl enol coordination, and catalyst–cyclopropyl ketone coordination. The chirality‐limiting step for the asymmetric cycloisomerization reaction is the formation of the asymmetric cyclopropyl platinum carbene, and the rate‐determining step for this reaction is the formation of the catalyst–cyclopropyl ketone coordination. The dominant products predicted theoretically are (R,S) ‐syn_5a, in agreement with the experiment. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
An introduction to Kabbalah
Authors: Wernham Sam
Published: January 2006

This is the first of two papers on Kabbalah. Through them I hope to try and dispel some of the current confusion and misunderstanding (generated not least because of the recent support from certain celebrities and the media interest that has followed) about this ancient mystical tradition. This first paper is an introduction to the Kabbalistic tradition, giving an overview from its earliest beginnings in pre‐Biblical times to some of the ways in which it is being rediscovered by present day spiritual seekers. My intention is to engage with the mystical roots of the Jewish and Christian traditions in a way that can bring a new understanding and a deeper sense of meaning and purpose to our lives today. To this end, the paper moves from an exploration of the history of Kabbalah to a contemporary expression of its traditional ‘Tree of Life’ teachings. Copyright © 2005 Whurr Publishers Ltd.
Cover Picture: Conical Nanopore Membranes: Controlling the Nanopore Shape (Small 2/2006)
Authors: Harrell C. Chad , Siwy Zuzanna S. , Martin Charles R.
Published: January 2006

The cover picture shows conically shaped gold nanowires prepared by template synthesis in correspondingly conically shaped nanopores in a polymeric membrane. An electrochemical method applied during pore etching allows for control over the cone angle of the pore. Such abiotic nanopores are especially promising for biosensing applications. For more information please read the Communication “Conical Nanopore Membranes: Controlling the Nanopore Shape” by C. R. Martin and co‐workers on page 194 ff.
Isoperformance: Analysis and design of complex systems with desired outcomes
Authors: de Weck Olivier L. , Jones Marshall B.
Published: January 2006

The design of technical systems such as automobiles and spacecraft has traditionally focused exclusively on performance maximization. Many organizations now realize that such an approach must be balanced against competing objectives of cost, risk, and other criteria. If one is willing to give up some amount of performance relative to the best achievable performance level, one introduces slack into system design. This slack can be invested in creating better outcomes overall. One way to achieve this is to balance the requirements among contributing subsystems such that the number of active constraints is minimized, while still achieving the desired system performance. This paper introduces a methodology called “isoperformance” as a means of identifying and evaluating a performance‐invariant set of design solutions, which are efficient in terms of other criteria such as cost, risk, and lifecycle properties. Isoperformance is an inverse design method that starts from a desired vector of performance requirements and works backwards to identify acceptable solutions in the design space. To achieve this, gradient‐based contour following is implemented as a multivariable search algorithm that manipulates the null set of the Jacobian matrix. Use of the method is illustrated with two examples from spacecraft design and human performance in sports. © 2006 Wiley Periodicals, Inc. Syst Eng 9: 45–61, 2006
Constructing checking sequences for distributed testing
Authors: Ural Hasan , Williams Craig
Published: January 2006

The objective of testing is to determine whether an implementation under test conforms to its specification. In distributed test architectures involving multiple remote testers, this objective can be complicated by the fact that testers may encounter coordination problems relating to controllability (synchronization) and observability during the application of tests. Based on a finite state machine (FSM) specification of the externally observable behaviour of a distributed system and a distinguishing sequence, this paper proposes a method for constructing a checking sequence where there is no potential controllability or observability problems, and where the use of external coordination message exchanges among testers is minimized. The proposed method does not assume a reliable reset feature in the implementations of the given FSM to be tested by the resulting checking sequence.
Role of C‐terminus of Kir7.1 potassium channel in cell‐surface expression
Authors: Tateno Toru , Nakamura Nobuhiro , Hirata Yukio , Hirose Shigehisa
Published: January 2006

Inward rectifier K+channel Kir7.1 is predominantly expressed on the plasma membrane of a variety of ion‐transporting epithelia. The electrophysiological property of Kir7.1 has been well characterized but the mechanism underlying the plasma‐membrane targeting remains elusive. To address this issue, we examined the effect of deletion and site‐directed mutagenesis on the plasma‐membrane localization of Kir7.1 in Madin‐Darby canine kidney cells by immunofluorescence microscopy and cell‐surface biotinylation. Although deletions of up to 37 amino acid residues from the C‐terminus had no effect, further deletion resulted in accumulation of the mutant proteins in intracellular membranes. No sequence motif for subcellular targeting was found in the distal C‐terminal region. The cell‐surface expression of the deletion mutant lacking 38 or 40 C‐terminal residues was restored by addition of one or three alanine residues, respectively, to the C‐terminus end. These results suggest that the C‐terminal length plays an important role in the plasma‐membrane localization of Kir7.1.
GG: A domain involved in phage LTF apparatus and implicated in human MEB and non‐syndromic hearing loss diseases
Authors: Guo Jinhu , Cheng Haipeng , Zhao Shouyuan , Yu Long
Published: January 2006

Here, we report the identification of a novel domain – GG (domain in KIAA1199, FAM3, POMGnT1 and Tmem2 proteins, with two well‐conserved glycine residues), present in eukaryotic FAM3 superfamily (FAM3A, FAM3B, FAM3C and FAM3D), POMGnT1 (protein O‐linked mannose β‐1,2‐N‐acetylglucosaminyltransferase), TEM2 proteins as well as phage gp35 proteins. GG domain has been revealed to be implicated in muscle–eye–brain disease and non‐syndromic hearing loss. The presence of GG domain in Bacteriophage gp35 hinge connector of long tail fiber might reflect the horizontal gene transfer from organisms. And we proposed that GG domain might function as important structural element in phage LTF.
Sjl2p is specifically involved in early steps of endocytosis intimately linked to actin dynamics via the Ark1p/Prk1p kinases
Authors: Böttcher Claudia , Wicky Sidonie , Schwarz Heinz , Singer-Krüger Birgit
Published: January 2006

Sjl2p is one of three yeast phosphoinositide 5′‐phosphatases that belong to the conserved family of synaptojanins. Here, we show that Sjl2p is specifically associated with cortical actin patches which aggregate upon loss of the actin‐regulating kinases Ark1p and Prk1p. The Sjl2p‐containing clumps overlap with clathrin and early endocytic structures generated independently of NSF/Sec18p, but not with endosome‐ and trans Golgi network‐derived membranes. Consistent with the finding that Sjl2p can bind to clathrin heavy chain in vitro, our results suggest that Sjl2p localizes to smooth endocytic vesicles that may be derived from clathrin‐coated structures.
Arachidonic acid induces specific membrane permeability increase in heart mitochondria
Authors: Di Paola Marco , Zaccagnino Patrizia , Oliveros-Celis Constanza , Lorusso Michele
Published: January 2006

Micromolar concentrations of arachidonic acid cause in Ca2+ loaded heart mitochondria matrix swelling and Ca2+ release. These effects appear to be unrelated to the classical membrane permeability transition (MPT), as they are CsA insensitive, membrane potential independent and can also be activated by Sr2+. Atractyloside potentiated and ATP inhibited the arachidonic acid induced swelling. These observations suggest that the ATP/ADP translocator (ANT) may be involved in the AA induced, CsA insensitive membrane permeability increase. Under the same experimental conditions used for heart mitochondria, arachidonic acid induced the classical CsA sensitive, ADP inhibitable MPT in liver mitochondria.
Extracellular adenine nucleotides inhibit the release of major monocyte recruiters by human monocyte‐derived dendritic cells
Authors: Horckmans Michael , Marcet Brice , Marteau Frédéric , Bulté Frédéric , Maho Arielle , Parmentier Marc , Boeynaems Jean-Marie , Communi Didier
Published: January 2006

Extracellular ATP is known to affect the maturation of monocyte‐derived dendritic cells mainly by regulation of cytokines and costimulatory molecules. The present study describes the inhibition of MCP‐1 (CCL2) and MIP‐1α (CCL3) release by human monocyte‐derived dendritic cells in response to adenine nucleotides. Our pharmacological data support the involvement of P2Y11 and P2Y1 purinergic receptors in the downregulation of these major monocyte recruiters. Migration assays have demonstrated that supernatants of dendritic cells treated with adenine nucleotides or anti‐MCP‐1/MIP‐1α blocking antibodies display a strongly reduced capacity to attract monocytes and immature dendritic cells.
Interferon regulatory factor‐1 is prerequisite to the constitutive expression and IFN‐γ‐induced upregulation of B7‐H1 (CD274)
Authors: Lee Seung-Jin , Jang Byeong-Churl , Lee Soo-Woong , Yang Young-Il , Suh Seong-Il , Park Yeong-Min , Oh Sangtaek , Shin Jae-Gook , Yao Sheng , Chen Lieping , Choi In-Hak
Published: January 2006

Majority of cancer cells upregulate co‐inhibitory molecule B7‐H1 which confers resistance to anti‐tumor immunity, allowing cancers to escape from host immune surveillance. We addressed the molecular mechanism underlying the regulation of cancer‐associated B7‐H1 expression in response to interferon‐γ (IFN‐γ). Using promoter constructs in luciferase assay, the region between 202 and 320 bp from the translational start site is responsible for B7‐H1 expression. Electrophoretic mobility shift assay, site‐directed mutagenesis and knockdown experiment using siRNA revealed that interferon regulatory factor‐1 (IRF‐1) is primarily responsible for the constitutive B7‐H1 expression as well as for the IFN‐γ‐mediated B7‐H1 upregulation in a human lung cancer cell line A549. Additionally, AG490, a Janus activated kinase/signal transducer and activator of transcription inhibitor, greatly abolished the responsiveness of A549 cells to IFN‐γ by reducing the IRF‐1 transcription. Our findings support a critical role of IRF‐1 in the regulation of constitutive and IFN‐γ‐induced expression of B7‐H1 in cancer cells.
RETRACTED: The effect of 2′,4′,7‐trihydroxyisoflavone on ultraviolet‐induced matrix metalloproteinases‐1 expression in human skin fibroblasts
Authors: Moon Hyung-In , Chung Jin Ho
Published: January 2006

Reason: This article has been retracted at the request of the editors and authors due to unreliable data resulting from instrument error.
LATS2–Ajuba complex regulates γ‐tubulin recruitment to centrosomes and spindle organization during mitosis
Authors: Abe Yoshinori , Ohsugi Miho , Haraguchi Keiko , Fujimoto Jiro , Yamamoto Tadashi
Published: January 2006

LATS2 is a human homolog of Drosophila tumor suppressor lats/warts, and encodes a mitotic kinase whose physiological roles remain to be elucidated. We performed yeast two‐hybrid screening and identified a LIM protein Ajuba, as a binding partner of LATS2. LATS2 was localized to the centrosomes throughout the cell cycle and was associated with Ajuba during mitosis, contributing to latter's mitotic phosphorylation. Depletion of LATS2 or Ajuba impaired centrosomal accumulation of γ‐tubulin and spindle formation at the onset of mitosis, suggesting that the LATS2–Ajuba complex regulates organization of the spindle apparatus through recruitment of γ‐tubulin to the centrosome.
A chloroplastic inner envelope membrane protease is essential for plant development
Authors: Bölter Bettina , Nada Ahmed , Fulgosi Hrovje , Soll Jürgen
Published: January 2006

Regulated intramembrane proteolysis (RIP) is a fundamental mechanism for controlling a wide range of cellular functions. Cleavage of membrane embedded proteins results in soluble fragments exerting their function, e.g., as transcription factors and thereby regulating gene expression. This process is highly conserved throughout all kingdom of life as are the involved proteases. RIP has been described in eukaryotes, bacteria and archea though until recently not in plant organelles. Here we describe a chloroplastic membrane protease which belongs to the conserved S2P family of membrane metallo proteases. We show that this protease is localized in the inner envelope membrane and is essential for plant development. It could function in a RIP like process regulating the concordant action in the plant cytosol, nucleus and plastids.
Solution structure and dynamics of human metallothionein‐3 (MT‐3)
Authors: Wang Hui , Zhang Qi , Cai Bin , Li Hongyan , Sze Kong-Hung , Huang Zhong-Xian , Wu Hou-Ming , Sun Hongzhe
Published: January 2006

Alzheimer's disease is characterized by progressive loss of neurons accompanied by the formation of intraneural neurofibrillary tangles and extracellular amyloid plaques. Human neuronal growth inhibitory factor, classified as metallothionein‐3 (MT‐3), was found to be related to the neurotrophic activity promoting cortical neuron survival and dendrite outgrowth in the cell culture studies. We have determined the solution structure of the α‐domain of human MT‐3 (residues 32–68) by multinuclear and multidimensional NMR spectroscopy in combination with the molecular dynamic simulated annealing approach. The human MT‐3 shows two metal–thiolate clusters, one in the N‐terminus (β‐domain) and one in the C‐terminus (α‐domain). The overall fold of the α‐domain is similar to that of mouse MT‐3. However, human MT‐3 has a longer loop in the acidic hexapeptide insertion than that of mouse MT‐3. Surprisingly, the backbone dynamics of the protein revealed that the β‐domain exhibits similar internal motion to the α‐domain, although the N‐terminal residues are more flexible. Our results may provide useful information for understanding the structure–function relationship of human MT‐3.
The influence of the signal dynamics of activated form of IKK on NF‐κB and anti‐apoptotic gene expressions: A systems biology approach
Authors: Park Sung Gyoo , Lee Taehyung , Kang Hee Yong , Park Kunsoo , Cho Kwang-Hyun , Jung Guhung
Published: January 2006

NF‐κB activation plays a crucial role in anti‐apoptotic responses in response to the apoptotic signaling during tumor necrosis factor (TNF)‐α stimulation. TNF‐α induces apoptosis sensitive to the hepatitis B virus (HBV) infected cells, despite sustained NF‐κB activation. Our results indicate that the HBV infection induces sustained NF‐κB activation, in a manner similar to the TNF‐α stimulation. However, these effects are not merely combined. Computational simulations show that the level of form of the IKK complex activated by phosphorylation (IKK‐p) affects the dynamic pattern of NF‐κB activation during TNF‐α stimulation in the following ways: (i) the initial level of IKK‐p determines the incremental change in IKK‐p at the same level of TNF‐α stimulation, (ii) the incremental change in IKK‐p determines the amplitudes of active NF‐κB oscillation, and (iii) the steady state level of IKK‐p after the incremental change determines the period of active NF‐κB oscillation. Based on experiments, we observed that the initial level of IKK‐p was upregulated and the active NF‐κB oscillation showed smaller amplitudes for a shorter period in HepG2.2.15 cells (HBV‐producing cells) during TNF‐α stimulation, as was indicated by the computational simulations. Furthermore, we found that during TNF‐α stimulation, NF‐κB‐regulated anti‐apoptotic genes were upregulated in HepG2 cells but were downregulated in HepG2.2.15 cells. Based on the previously mentioned results, we can conclude that the IKK‐p‐level changes induced by HBV infection modulate the dynamic pattern of active NF‐κB and thereby could affect NF‐κB‐regulated anti‐apoptotic gene expressions. Finally, we postulate that the sensitive apoptotic response of HBV‐infected cells to TNF‐α stimulation is governed by the dynamic patterns of active NF‐κB based on IKK‐p level changes.
Effects of scallop dredging on macrobenthic communities in west Iceland
Authors: Guijarro Garcia Elena , Ragnarsson Stefán Áki , Eiríksson Hrafnkell
Published: January 2006

Effects of scallop dredging on benthic communities in Breidafjordur, west Iceland, were investigated by analysing bycatch data from scallop stock assessment surveys and effort data from the commercial scallop fishery. Bycatch constituted 28% of the total catch, with eight benthic macrofaunal taxa alone making up nearly 98% of the bycatch. Modiolus modiolus and Cucumaria frondosa dominated in terms of abundance and biomass in most of the study area regardless of intensity of fishing effort, although both have been identified as sensitive to fishing in other studies. The macrofaunal benthic community in Breidafjordur consisted mostly of hard-shelled molluscs, holothurians, crabs, and starfish. Emerging epifauna was absent in the samples taken since 1993. These results suggest that our study was carried out within an already altered community that would have suffered the greatest impact during the early years of the scallop fishery. However, the available data are not enough to endorse this assumption with complete certainty.
Impaired verbal self-monitoring in psychosis: effects of state, trait and diagnosis
Authors: JOHNS LOUISE C. , GREGG LYNSEY , ALLEN PAUL , McGUIRE PHILIP K.
Published: January 2006

Background. Cognitive models propose that auditory verbal hallucinations arise through defective self-monitoring and external attribution of inner speech. We used a paradigm that engages verbal self-monitoring to examine how deficits in this process are related to symptoms and diagnosis in patients with psychosis.

Method. We tested 45 patients with schizophrenia. Fifteen had current auditory hallucinations, 15 had a history of (but no current) auditory hallucinations, and 15 had delusions but neither current nor previous hallucinations. We also tested 10 patients with affective psychosis and current auditory hallucinations, and 20 healthy volunteers. Participants read single adjectives aloud while the source and the pitch of the on-line auditory verbal feedback was manipulated, then immediately identified the source of the speech they heard (‘self’/‘other’/‘unsure’).

Results. When reading aloud with distorted feedback of their own voice, patients with schizophrenia who had auditory hallucinations were more likely than controls to misidentify its source as ‘other’. Patients with delusions but no current hallucinations displayed a similar deficit, although there was a trend for this to be less marked. Patients with a history of hallucinations did not differ from controls. Patients with hallucinations in the context of an affective disorder made more unsure responses rather than misattributions.

Conclusions. Difficulty with source monitoring was related to the acute psychotic state rather than a predisposition to hallucinations, and was evident in patients with affective psychosis as well as schizophrenia. External misattribution of source may reflect an impairment in verbal self-monitoring and/or the appraisal of ambiguous sensory material.
Thought disorder in schizophrenia is associated with both executive dysfunction and circumscribed impairments in semantic function
Authors: STIRLING JOHN , HELLEWELL JONATHAN , BLAKEY ANDREW , DEAKIN WILLIAM
Published: January 2006

Background. Formal thought disorder (FTD) has long been regarded as a key sign of schizophrenia but little is known about its origins or aetiology. One suggestion is that it is directly related to disordered language functioning; a second is that it is a reflection of poor neurocognitive functioning. A current model posits that it is related to a combination of executive dysfunction and impaired semantic processing.

Method. To examine these alternative ideas, a heterogeneous group of 30 patients, all carrying a diagnosis of schizophrenia, and 18 non-patient controls completed a series of neurocognitive and psycholinguistic tests, and a clinical review that, inter alia, permitted assessment of thought disorder (TD) using the Thought, Language and Communication Scale (TLC).

Results. Patients generally performed at a lower level on most components of the test battery, but there was little evidence of a relationship between TD and syntactic psycholinguistic function. However, schizophrenic patients manifesting higher levels of TD performed at a lower level on tests sensitive to executive dysfunction and semantic impairments.

Conclusions. The origins of TD seem more closely linked to deficits in executive functioning and semantic processing than to impairments in other language functions or general cognition.
Incremental cost-effectiveness of a collaborative care intervention for panic disorder
Authors: KATON WAYNE , RUSSO JOAN , SHERBOURNE CATHY , B. STEIN MURRAY , CRASKE MICHELLE , FAN MING-YU , ROY-BYRNE PETER
Published: January 2006

Background. Panic disorder is a prevalent, often disabling, disorder among primary-care patients, but there are large gaps in quality of treatment in primary care. This study describes the incremental cost-effectiveness of a combined cognitive behavioral therapy (CBT) and pharmacotherapy intervention for patients with panic disorder versus usual primary-care treatment.

Method. This randomized control trial recruited 232 primary-care patients meeting DSM-IV criteria for panic disorder from March 2000 to March 2002 from six primary-care clinics from university-affiliated clinics at the University of Washington (Seattle) and University of California (Los Angeles and San Diego). Patients were randomly assigned to receive either treatment as usual or a combined CBT and pharmacotherapy intervention for panic disorder delivered in primary care by a mental health therapist. Intervention patients had up to six sessions of CBT modified for the primary-care setting in the first 12 weeks, and up to six telephone follow-ups over the next 9 months. The primary outcome variables were total out-patient costs, anxiety-free days (AFDs) and quality adjusted life-years (QALYs).

Results. Relative to usual care, intervention patients experienced 60·4 [95% confidence interval (CI) 42·9–77·9] more AFDs over a 12-month period. Total incremental out-patient costs were $492 higher (95% CI $236–747) in intervention versus usual care patients with a cost per additional AFD of $8.40 (95% CI $2.80–14.0) and a cost per QALY ranging from $14158 (95% CI $6791–21496) to $24776 (95% CI $11885–37618). The cost per QALY estimate is well within the range of other commonly accepted medical interventions such as statin use and treatment of hypertension.

Conclusions. The combined CBT and pharmacotherapy intervention was associated with a robust clinical improvement compared to usual care with a moderate increase in ambulatory costs.
Evidence that the outcome of developmental expression of psychosis is worse for adolescents growing up in an urban environment
Authors: SPAUWEN JANNEKE , KRABBENDAM LYDIA , LIEB ROSELIND , WITTCHEN HANS-ULRICH , VAN OS JIM
Published: January 2006

Background. The urban environment may increase the risk for psychotic disorder in interaction with pre-existing risk for psychosis, but direct confirmation has been lacking. The hypothesis was examined that the outcome of subclinical expression of psychosis during adolescence, as an indicator of psychosis-proneness, would be worse for those growing up in an urban environment, in terms of having a greater probability of psychosis persistence over a 3·5-year period.

Method. A cohort of 918 adolescents from the Early Developmental Stages of Psychopathology Study (EDSP), aged 14–17 years (mean 15·1 years), growing up in contrasting urban and non-urban environments, completed a self-report measure of psychotic symptoms at baseline (Baseline Psychosis) and at first follow-up around 1 year post-baseline (T1). They were again interviewed by trained psychologists for the presence of psychotic symptoms at the second follow-up on average 3·5 years post-baseline (T2).

Results. The rate of T2 psychotic symptoms was 14·2% in those exposed to neither Baseline Psychosis nor Urbanicity, 12·1% in those exposed to Urbanicity alone, 14·9% in those exposed to Baseline Psychosis alone and 29·0% in those exposed to both Baseline Psychosis and Urbanicity. The odds ratio (OR) for the combined exposure was 2·46 [95% confidence interval (CI) 1·46–4·14], significantly greater than that expected if Urbanicity and Baseline Psychosis acted independently.

Conclusion. These findings support the suggestion that the outcome of the developmental expression of psychosis is worse in urban environments. The environment may impact on risk for psychotic disorder by causing an abnormal persistence of a developmentally common expression of psychotic experiences.
INTERNATIONAL AID: WHEN GIVING BECOMES A VICE
Authors: Badhwar Neera K.
Published: January 2006

Peter Singer and Peter Unger argue that moral decency requires giving
away all one's “surplus” for the relief or prevention of “absolute poverty,”
because not doing so is analogous to refusing to save a drowning child to
avoid making one's clothes muddy.

I argue that there is a crucial disanalogy between the two cases and,
moreover, that there are four independent moral objections to their thesis:
it is monomaniacal in ignoring the variety of morally worthy ideals and
elevating self-sacrificial aid to the global poor into the sole ideal; it is
misanthropic in its indifference to the happiness of those it adjures to
give; it is incompatible with integrity; it would have disastrous effects
for the poor if it were generally adopted. I argue that genuine beneficence
aims at creating or restoring the conditions that enable its beneficiaries
to become self-sufficient creators themselves — creators of wealth and of
meaningful and enjoyable lives. Small-scale beneficence is necessary for
moral goodness, but large-scale beneficence is optional, so long as its
absence is not due to a lack of regard for those in need. The uncharitable
person violates the neo-Lockean non-waste proviso that we acquire or keep
for ourselves and those we love as much, but only as much, as we can use or
invest meaningfully or enjoyably, now or in the long run. But someone who
invests all his resources in creating something of worth leads a morally
worthy life even if he reserves nothing for large-scale charity. Both our
capacity for beneficence, which bids us stretch out a hand to those in need,
and our capacity for creation, which bids us reach for the stars, are
important aspects of our humanity. The Singer-Unger ideal advocates not
genuine beneficence but the profligate giving away of wealth to prolong
lives, while failing to appreciate what makes life worth living.
RESPONSIBILITY AND GLOBAL JUSTICE: A SOCIAL CONNECTION MODEL
Authors: Young Iris Marion
Published: January 2006

The essay theorizes the responsibilities moral agents may be said to
have in relation to global structural social processes that have unjust
consequences. How ought moral agents, whether individual or institutional,
conceptualize their responsibilities in relation to global injustice? I
propose a model of responsibility from social connection as an
interpretation of obligations of justice arising from structural social
processes. I use the example of justice in transnational processes of
production, distribution and marketing of clothing to illustrate operations
of structural social processes that extend widely across regions of the
world.

The social connection model of responsibility says that all agents who
contribute by their actions to the structural processes that produce
injustice have responsibilities to work to remedy these injustices. I
distinguish this model from a more standard model of responsibility, which I
call a liability model. I specify five features of the social connection
model of responsibility that distinguish it from the liability model: it
does not isolate perpetrators; it judges background conditions of action; it
is more forward looking than backward looking; its responsibility is
essentially shared; and it can be discharged only through collective action.
The final section of the essay begins to articulate parameters of reasoning
that agents can use for thinking about their own action in relation to
structural injustice.
THE JUST WAR IDEA: THE STATE OF THE QUESTION
Authors: Johnson James Turner
Published: January 2006

This essay explores the idea of just war in two ways. Part I outlines
the formation, early development, and substantive content of just war
tradition in its classic form, sketches the subsequent development of this
idea in the modern period, and examines three benchmarks in the recovery of
just war thinking in American thought over the last four decades. Part II
identifies and critiques several prominent themes in contemporary just war
discourse, testing them against the context, purpose, and content of the
just war idea in its classic form. My argument throughout is that the
historical substance of just war tradition needs to be respected in
contemporary just war discourse, both to discipline that discourse and to
engage contemporary moral reflection with the values embodied in just war
tradition.
FEUDING WITH THE PAST, FEARING THE FUTURE: GLOBALIZATION AS CULTURAL
METAPHOR FOR THE STRUGGLE BETWEEN NATION-STATE AND WORLD-ECONOMY
Authors: Horowitz Irving Louis
Published: January 2006

This essay explores several facets of current debates about
globalization: especially the role of American national culture in defining
the issue of international outreach; and the examination of specific
dimensions of globalism—standardization of technology, rationalization of
the international monetary system, evaluation and measurement of
performance. Once issues are examined in empirical rather than ideological
terms, it is clear that advantages accrue to those societies capable of
product innovation and satisfaction of mass needs, rather than those that
resort to threat, force or coercion. The age of globalization, far from
being an extension of the colonial and imperial systems that dominated most
of the nineteenth and twentieth centuries, signifies closure to the old
political economy. The essay ends with a coda on globalization as the latest
stage of an egalitarianism that places the modernization-developmental
process at loggerheads with most varieties of totalitarian rule.
Effects of an aging population on service use
Authors: Vetter Norman J
Published: January 2006

The care of older people to the end of this century and beyond presents a unique challenge to medicine and the rest of society. There is need for careful analysis and evaluation of our responses to this challenge.
Introduction
Authors: Jacobs Jeffrey P.
Published: January 2006

As I have described in the introductions to our previously published supplements, Florida is the fourth largest state in the USA. Our “Heart Week” is a joint collaborative project sponsored by The Children's Hospital of Philadelphia and The Congenital Heart Institute of Florida. The cardiac programme at Children's Hospital of Philadelphia is one of the largest and most prestigious in the world. Our programme at the Congenital Heart Institute is the largest providing services for patients with congenital cardiac disease in Florida. Both institutions are very grateful to Bob Anderson, and the team at Cardiology in the Young, for their support of “Heart Week”, and for the opportunity to publish this particular Supplement. In February 2005, Bob was a valued faculty member, and tremendous supporter, of both the Fifth Annual International Symposium on Congenital Heart Disease held at All Children's Hospital and University of South Florida, and the Eighth Annual Update on Pediatric Cardiovascular Disease arranged by Children's Hospital of Philadelphia.
Classification of the functionally univentricular heart: unity from mapped codes
Authors: Jacobs Jeffrey P. , Franklin Rodney C. G. , Jacobs Marshall L. , Colan Steven D. , Tchervenkov Christo I. , Maruszewski Bohdan , Gaynor J. William , Spray Thomas L. , Stellin Giovanni , Aiello Vera D. , Béland Marie J. , Krogmann Otto N. , Kurosawa Hiromi , Weinberg Paul M. , Elliott Martin J. , Mavroudis Constantine , Anderson Robert H.
Published: January 2006

The nomenclature and classification of patients with a functionally univentricular heart has been debated for decades. We review here the approach taken for dealing with this group of patients by the International Working Group for Mapping and Coding of Nomenclatures for Paediatric and Congenital Cardiac Disease. We discuss the approach of this Nomenclature Working Group in the context of other historical and contemporary ideas about this topic.
Echo-morphological correlates in atrioventricular valvar atresia
Authors: Martinez Richard M. , Anderson Robert H.
Published: January 2006

As we described in the previous review,1 double inlet ventricle is usually found with the atrial chambers connected to a dominant left ventricle, less frequently to a dominant right ventricle, and rarely to a solitary and indeterminate ventricle. As we have also discussed in this supplement,2 double inlet to the left ventricle was, for many years, considered the exemplar of so-called “single ventricle”, despite the fact that such patients unequivocally possess one big and one small ventricle. Echocardiographic interrogation has served to resolve this controversy, showing that such patients make up a significant proportion of those having functionally univentricular hearts. Such echocardiographic investigation has also served to resolve similar controversies regarding patients having tricuspid atresia. For some time, it was argued that patients with tricuspid atresia also had “univentricular hearts”,3 but the logic used to underscore this approach was just as flawed as that used to justify the use of “single ventricle” in patients with double inlet atrioventricular connection.4,5 The increasing use of the Fontan procedure has served to demonstrate that these patients, along with many having mitral atresia in the setting of hypoplastic left heart syndrome, also have functionally univentricular arrangements. As we will show in this review, however, the anatomical substrates found in patients with atrioventricular valvar atresia are much more complex than those seen in the setting of double inlet ventricle. This is because atrioventricular valvar atresia can be produced either by absence of one atrioventricular connection, or by presence of an imperforate valvar membranes closing completely one or other of the two normal atrioventricular junctions. This important difference, combined with multiple segmental combinations, produces a bewildering array of potential anatomical substrates, with the complications magnified by the fact that, when one atrioventricular connection is absent, the other atrioventricular junction can be shared between the two ventricles, the so-called uniatrial and biventricular arrangement.6 In our review, we will first describe the anatomical options, before concentrating our attention on the more frequent patterns seen in clinical practice.