bluuebunny/crossref_metadata_2025 huggingface dataset:
Dietary procyanidins enhance transcriptional activity of bile acid‐activated FXR in vitro and reduce triglyceridemia in vivo in a FXR‐dependent manner
Authors: Del Bas Josep Maria , Ricketts Marie‐Louise , Vaqué Montserrat , Sala Esther , Quesada Helena , Ardevol Anna , Salvadó M. Josepa , Blay Mayte , Arola Lluís , Moore David D. , Pujadas Gerard , Fernandez‐Larrea Juan , Bladé Cinta
Published: June 2009

Consumption of dietary flavonoids has been associated with reduced mortality and risk of cardiovascular disease, partially by reducing triglyceridemia. We have previously reported that a grape seed procyanidin extract (GSPE) reduces postprandial triglyceridemia in normolipidemic animals signaling through the orphan nuclear receptor small heterodimer partner (SHP) a target of the bile acid receptor farnesoid X receptor (FXR). Our aim was to elucidate whether FXR mediates the hypotriglyceridemic effect of procyanidins. In FXR‐driven luciferase expression assays GSPE dose‐dependently enhanced FXR activity in the presence of chenodeoxycholic acid. GSPE gavage reduced triglyceridemia in wild type mice but not in FXR‐null mice, revealing FXR as an essential mediator of the hypotriglyceridemic actions of procyanidins in vivo. In the liver, GSPE downregulated, in an FXR‐dependent manner, the expression of the transcription factor steroid response element binding protein 1 (SREBP1) and several SREBP1 target genes involved in lipogenesis, and upregulated ApoA5 expression. Altogether, our results indicate that procyanidins lower triglyceridemia following the same pathway as bile acids: activation of FXR, transient upregulation of SHP expression and subsequent downregulation of SREBP1 expression. This study adds dietary procyanidins to the arsenal of FXR ligands with potential therapeutic use to combat hypertriglyceridemia, type 2 diabetes and metabolic syndrome.
Prediction of uniaxial compression PFC3D model micro‐properties using artificial neural networks
Authors: Tawadrous A. S. , DeGagné D. , Pierce M. , Mas Ivars D.
Published: June 2009

Artificial neural networks are used to predict the micro‐properties of particle flow code in three dimensions (PFC3D) models needed to reproduce macro‐properties of cylindrical rock samples in uniaxial compression tests. Data for the training and verification of the networks were obtained by running a large number of PFC3D models and observing the resulting macro‐properties. Four artificial networks based on two different architectures were used. The networks used different numbers of input parameters to predict the micro‐properties. Multi‐layer perceptron networks using Young's modulus, Poisson's ratio, uniaxial compressive strength, model particle resolution and the maximum‐to‐minimum particle ratio showed excellent performance in both training and verification. Adding one more variable—namely, minimum particle radius—showed degrading performance. Copyright © 2009 John Wiley & Sons, Ltd.
A note on harmonic Ritz values and their reciprocals
Authors: Vömel Christof
Published: June 2009

This note summarizes an investigation of harmonic Ritz values to approximate the interior eigenvalues of a real symmetric matrix A while avoiding the explicit use of the inverse A−1.

We consider a bounded functional ψ that yields the reciprocals of the harmonic Ritz values of a symmetric matrix A. The crucial observation is that with an appropriate residual s, many results from Rayleigh quotient and Rayleigh–Ritz theory naturally extend. The same is true for the generalization to matrix pencils (A, B) when B is symmetric positive definite.

These observations have an application in the computation of eigenvalues in the interior of the spectrum of a large sparse matrix. The minimum and maximum of ψ correspond to the eigenpairs just to the left and right of zero (or a chosen shift). As a spectral transformation, this distinguishes ψ from the original harmonic approach where an interior eigenvalue remains at the interior of the transformed spectrum. As a consequence, ψ is a very attractive vehicle for a matrix‐free, optimization‐based eigensolver. Instead of computing the smallest/largest eigenvalues by minimizing/maximizing the Rayleigh quotient, one can compute interior eigenvalues as the minimum/maximum of ψ. Copyright © 2009 John Wiley & Sons, Ltd.
Efficient sampling for spatial uncertainty quantification in multibody system dynamics applications
Authors: Schmitt Kyle P. , Anitescu Mihai , Negrut Dan
Published: June 2009

We present two methods for efficiently sampling the response (trajectory space) of multibody systems operating under spatial uncertainty, when the latter is assumed to be representable with Gaussian processes. In this case, the dynamics (time evolution) of the multibody systems depends on spatially indexed uncertain parameters that span infinite‐dimensional spaces. This places a heavy computational burden on existing methodologies, an issue addressed herein with two new conditional sampling approaches. When a single instance of the uncertainty is needed in the entire domain, we use a fast Fourier transform technique. When the initial conditions are fixed and the path distribution of the dynamical system is relatively narrow, we use an incremental sampling approach that is fast and has a small memory footprint. Both methods produce the same distributions as the widely used Cholesky‐based approaches. We illustrate this convergence at a smaller computational effort and memory cost for a simple non‐linear vehicle model. Copyright © 2009 John Wiley & Sons, Ltd.
A potentially dynamic lysosomal role for the endogenous TRPML proteins
Authors: Zeevi David A. , Frumkin Ayala , Offen‐Glasner Vered , Kogot‐Levin Aviram , Bach Gideon
Published: June 2009

Lysosomal storage disorders (LSDs) constitute a diverse group of inherited diseases that result from lysosomal storage of compounds occurring in direct consequence to deficiencies of proteins implicated in proper lysosomal function. Pathology in the LSD mucolipidosis type IV (MLIV), is characterized by lysosomal storage of lipids together with water‐soluble materials in cells from every tissue and organ of affected patients. Mutations in the mucolipin 1 (TRPML1) protein cause MLIV and TRPML1 has also been shown to interact with two of its paralogous proteins, mucolipin 2 (TRPML2) and mucolipin 3 (TRPML3), in heterologous expression systems. Heterogeneous lysosomal storage is readily identified in electron micrographs of MLIV patient cells, suggesting that proper TRPML1 function is essential for the maintenance of lysosomal integrity. In order to investigate whether TRPML2 and TRPML3 also play a role in the maintenance of lysosomal integrity, we conducted gene‐specific knockdown assays against these protein targets. Ultrastructural analysis revealed lysosomal inclusions in both TRPML2 and TRPML3 knockdown cells, suggestive of a common mechanism for these proteins, in parallel with TRPML1, in the regulation of lysosomal integrity. However, co‐immunoprecipitation assays revealed that physical interactions between each of the endogenous TRPML proteins are quite limited. In addition, we found that all three endogenous proteins only partially co‐localize with each other in lysosomal as well as extra‐lysosomal compartments. This suggests that native TRPML2 and TRPML3 might participate with native TRPML1 in a dynamic form of lysosomal regulation. Given that depletion of TRPML2/3 led to lysosomal storage typical to an LSD, we propose that depletion of these proteins might also underlie novel LSD pathologies not described hitherto. Copyright © 2009 Pathological Society of Great Britain and Ireland. Published by John Wiley & Sons, Ltd.
Complementary and alternative medical therapies used by children with cancer treated at an Italian pediatric oncology unit
Authors: Clerici Carlo Alfredo , Veneroni Laura , Giacon Barbara , Mariani Luigi , Fossati‐Bellani Franca
Published: June 2009

Background

Research has identified a growing use of complementary and alternative medicines (CAM) in the pediatric oncology setting and health care professionals should consider how they might interact with and/or be used in lieu of conventional treatment. The present study was designed to establish the prevalence of CAM usage at an Italian pediatric oncology department, and the reasons why patients used these unconventional therapies.

Procedure

This was an observational study involving parents whose children were treated for tumors at the pediatric oncology unit of the Istituto Nazionale Tumori in Milano. Data were collected on their sociodemographic variables and their use of CAM by means of a self‐administered questionnaire.

Results

We distributed 145 questionnaires and 97 of them (67%) were returned. Judging from this survey, 12.4% of the children used at least one type of CAM and homoeopathy was the most often used. Benefits were reported by 83% of parents. The most common reasons for using CAM were to reduce the side‐effects of conventional therapies. The oncologists taking care of the patients were notified of the child's use of CAM in only one case.

Conclusion

CAM were used not as a substitute but in addition to conventional treatments. In almost all cases, oncologists were not informed that a child was using CAM, posing a risk of any interaction with pharmacological treatments being inadequately understood. Pediatr Blood Cancer 2009;53:599–604. © 2009 Wiley‐Liss, Inc.
Prolonged chronic phase of greater than 10 years of chronic myelogenous leukemia in a patient with congenital human immunodefeciency virus infection
Authors: Setty Bhuvana A. , Hayani Karen C. , Sharon Bruce I. , Schmidt Mary Lou
Published: June 2009

A 15‐year‐old male with congenital HIV infection was diagnosed with chronic myelogenous leukemia (CML) at age 4 years 9 months. HIV was initially treated with zidovudine. For the last >10 years he has received didanosine, lamivudine, and nelfinavir. CML was treated with Interferon alfa (INF‐α) for >10 years and a brief course of hydroxyurea (HU). He remained in chronic phase CML since diagnosis however recent molecular monitoring revealed increased BCR/ABL transcripts necessitating a change in therapy to imatinib. The very prolonged chronic phase of CML in this patient has been unexpected especially in light of the underlying congenital HIV infection. Pediatr Blood Cancer 2009;53:658–660. © 2009 Wiley‐Liss, Inc.
Dispersion of multi‐walled carbon nanotubes in poly(aryl ether ketone) obtained by in situ polymerization
Authors: Du Ying , Hu Nantao , Zhou Hongwei , Li Peng , Zhang Peng , Zhao Xiaogang , Dang Guodong , Chen Chunhai
Published: June 2009

BACKGROUND: Recently, much work has focused on the efficient dispersion of carbon nanotubes (CNTs) throughout a polymer matrix for mechanical and/or electrical matrices. However, CNTs used as enhancement inclusions in a high‐performance polymer matrix, especially in poly(aryl ether ketone) (PAEK), have rarely been reported. Therefore, multi‐walled carbon nanotube (MWNT)‐modified PAEK nanocomposites were synthesized by in situ polymerization of monomers of interest in the presence of pre‐treated MWNTs.

RESULTS: This process enabled a uniform dispersion of MWNT bundles in the polymer matrix. The resultant MWNT/PAEK nanocomposite films were optically transparent with significant mechanical enhancement at a very low MWNT loading (0.5 wt%).

CONCLUSION: These MWNT/polymer nanocomposites are potentially useful in a variety of aerospace and terrestrial applications, due to the combination of excellent properties of MWNTs with PAEK. Copyright © 2009 Society of Chemical Industry
Development of a novel toughener for epoxy resins
Authors: Dai Jia‐Bin , Kuan Hsu‐Chiang , Du Xu‐Shen , Dai Shao‐Cong , Ma Jun
Published: June 2009

BACKGROUND: Conventional tougheners for brittle epoxy resins form micrometre‐sized particles with ineffective interfaces, and meet toughening requirements with 10–20 wt% of toughener, which unfortunately causes deterioration of other desirable properties.

RESULTS: We developed a novel polyurea toughener using a facile synthesis method from isophorone diisocyanate and polyoxyalkyleneamine. Polyurea forms thick‐interface particles, and creates an effective toughness improvement: 265% increase in fracture energy release rate. More importantly, polyurea causes no deterioration of other important properties. Different from conventional epoxy/rubber or epoxy/thermoplastic composites, the epoxy/polyurea composite shows Newtonian rheological behaviour, a convenient property for processing.

CONCLUSION: This study describes a novel polyurea toughener. Its unique feature is that toughness can be significantly improved at low toughener content (5 wt%) without losing other desirable properties. The study illuminates the importance of the interface for toughening in polymer blends/composites. Copyright © 2009 Society of Chemical Industry
Duality between Wilson loops and gluon amplitudes
Authors: Henn J.M.
Published: June 2009

An intriguing new duality between planar MHV gluon amplitudes and light‐like Wilson loops in 𝒩 = 4 super Yang‐Mills is investigated. We extend previous checks of the duality by performing a two‐loop calculation of the rectangular and pentagonal Wilson loop. Furthermore, we derive an all‐order broken conformal Ward identity for the Wilson loops and analyse its consequences. Starting from six points, the Ward identity allows for an arbitrary function of conformal invariants to appear in the expression for the Wilson loop. We compute this function at six points and two loops and discuss its implications for the corresponding gluon amplitude. It is found that the duality disagrees with a conjecture for the gluon amplitudes by Bern et al. A recent calculation by Bern et al. indeed shows that the latter conjecture breaks down at six gluons and at two loops. By doing a numerical comparison with their results we find that the duality between gluon amplitudes and Wilson loops is preserved. This review is based on the PhD thesis of the author and includes developments until May 2008.
Expression of Toll‐like receptor 4 in the prostate gland and its association with the severity of prostate cancer
Authors: Gatti Gerardo , Quintar Amado A. , Andreani Virginia , Nicola Juan P. , Maldonado Cristina A. , Masini‐Repiso Ana Maria , Rivero Virginia E. , Maccioni Mariana
Published: June 2009

BACKGROUND

Chronic inflammation has been postulated to be an important driving force to prostate carcinoma. Toll‐like receptors (TLRs) compose a family of receptors mainly expressed on immune cells. Recently, functional TLRs have been shown to be also expressed in numerous cancer cells, but their significance has only recently begun to be explored. The purpose of this study was to investigate the putative role of TLR4 expression in prostate carcinoma.

METHODS

To determine if there is an association between TLR4 expression and the malignancy of the tumor, 35 prostate carcinoma samples showing different Gleason grades were analyzed by immunohistochemistry. Also, to explore the functionality of the receptors expressed on the epithelium, we analyzed the type of cytokine response elicited and the signaling pathways involved after TLR4 triggering in the human prostate adenocarcinoma cell line, DU‐145.

RESULTS

TLR4 is expressed in the normal prostate gland in both stroma and epithelium. TLR4 expression significantly drops to negative values as the Gleason grade augments in both, stroma and epithelium. Moreover, DU‐145 cells also exhibit TLR4 expression and respond to TLR4 agonists, activating the transcription factor NF‐κB and increasing the expression of pro‐inflammatory mediators. Inhibition of the molecular adaptors MyD88 and MAL by overexpression of dominant‐negative mutants diminished LPS‐induced activation of NF‐κB, showing that DU‐145 cells activate the NF‐κB through MyD88‐dependent signaling pathways.

CONCLUSIONS

We hypothesize that TLR4 in prostate cells could synergize with innate immune cells contributing to an eventual inflammatory process, which in genetically prone individuals could promote carcinogenesis. Prostate 69: 1387–1397, 2009. © 2009 Wiley‐Liss, Inc.
Expression of multidrug resistance proteins in prostate cancer is related with cell sensitivity to chemotherapeutic drugs
Authors: Sánchez Catherine , Mendoza Patricia , Contreras Héctor R. , Vergara Jorge , McCubrey James A. , Huidobro Christian , Castellón Enrique A.
Published: June 2009

BACKGROUND

Multidrug resistance (MDR) proteins have been associated with the lack of chemotherapy response. Expression of these proteins has been described in the prostate, but there is no information about their role in the chemotherapy response of prostate cancer (PC). We studied the gene and protein expression of MDR proteins in primary cell cultures from PC tumors and PC cell lines, their relationship with chemotherapy and their effects on cell survival.

METHODS

Primary cell cultures from PC were obtained from samples provided by our Institutional Hospital. Cell lines LNCaP, PC3, and DU145 were also examined. Cells were treated during 72 hr with several chemotherapeutic drugs. Protein and mRNA expressions of P‐glycoprotein (P‐Gp), MRP1 and LRP, before and after drug treatment, were evaluated by RT‐PCR and Western blot analyses. The effect on cell survival was evaluated by proliferation assays (MTT), and cell cycle and apoptosis by flow cytometry.

RESULTS

Primary PC cultures exhibited higher MDR protein expression and lower drug sensitivity than cell lines, in which P‐Gp was not detected. Docetaxel and mitoxantrone displayed the highest apoptotic effect. Exposure to chemotherapeutic drugs increased apoptosis, cell cycle arrest, and MDR expression. Long‐term treatment with doxorubicin diminished apoptosis elicited by all drugs examined in this study, suggesting a cross‐resistance phenomenon.

CONCLUSIONS

Low chemotherapy response observed in PC primary cultures could be explained, in part, by the high levels of MDR proteins (intrinsic MDR phenotype), and also, by their over‐expression induced after long‐term exposure to drugs (acquired MDR phenotype), which increase treatment resistance. Prostate 69: 1448–1459, 2009. © 2009 Wiley‐Liss, Inc.
Kinetic and binding effects in peptide substrate selectivity of matrix metalloproteinase‐2: Molecular dynamics and QM/MM calculations
Authors: Díaz Natalia , Suárez Dimas , Suárez Ernesto
Published: June 2009

Herein, we examine computationally the binding and hydrolysis reaction of the MMP‐2 enzyme with two peptide substrates selected by the enzyme from a phage peptide library. Molecular dynamics simulations of the Michaelis complexes (25 ns) allow us to characterize the main enzyme/substrate contacts. Subsequently MM‐PBSA calculations using independent trajectories for the complexes and the free substrates provide relative binding energies in good agreement with the experimental KM results. Computational alanine scanning analyses of the enzyme/substrate interaction energies confirm the relevance of the P3, P2, and P1′ side chains for ligand binding. Finally, the hydrolysis of both peptides taking place at the MMP‐2 active site is explored by means of hybrid quantum mechanical/molecular mechanics calculations. The computed reaction mechanisms result in rate‐determining energy barriers being in consonance with the experimental kcat values. Overall, the computational protocol seems to capture the subtle differences in binding and catalysis experimentally observed for the two peptide substrates. Some implications of our results for the future design of novel and more specific MMP‐2 inhibitors are also discussed. Proteins 2010. © 2009 Wiley‐Liss, Inc.
Doped single‐walled carbon nanotubes and low‐mobility graphene: impact of disorder and dopants on electronic magnetotransport
Authors: Krstić Vojislav , Glerup Marianne , Hansel Stefan , Lafkioti Myrsini
Published: June 2009

The impact of disorder introduced by intentional and unintentional (environmental) dopants on the charge transport has been investigated in boron‐ and nitrogen‐doped single‐walled carbon nanotubes, and in low‐mobility monolayer graphene. For doped single‐walled nanotubes a theoretically not predicted plateau‐like region and onsets of oscillatory behaviour in the conductance for boron‐ and nitrogen‐doped nanotubes were observed, respectively. The oscillatory behaviour suggests interplay between the dopants and the helical movement of charges along the tube due to the magnetic field. For low‐mobility graphene the simultaneous appearance of the filling‐factor 2 and 3 plateau was observed in the Quantum‐Hall regime. This is attributed to an electron‐spin–isospin interaction mediated through the high disorder. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Macroscale alignment of CdSe/CdS nanorods by porous anodic alumina templates
Authors: Lutich A. , Carbone L. , Volchek S. , Yakovtseva V. , Sokol V. , Manna L. , Gaponenko S.
Published: June 2009

Centimeter‐scale assemblies of highly ordered CdSe/CdS core‐shell nanorods have been successfully fabricated by infiltration of the nanorods into the pores of a transparent porous anodic alumina membrane. The high degree of the nanorod ordering is proved by the demonstration of both highly polarized PL and absorption of the aligned nanorods. The measured PL linear polarization degree is 53%. We have found that both the elongated CdS shell and the nearly spherical CdSe core exhibit a strong dependence of absorption on polarization angle with respect to the nanorod axis. We conclude that both CdS shell and CdSe core absorb more efficiently light with polarization along the axis of the nanorod. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Probing disorder and charged impurities in graphene by Raman spectroscopy
Authors: Casiraghi Cinzia
Published: June 2009

Disorder and doping can strongly affect the properties of graphene. Here we analyze these effects on several samples by Raman spectroscopy. In particular, we show that pristine and unprocessed graphene samples deposited on silicon, covered with a thin silicon oxide layer, show strong variations in their Raman spectra, even in absence of disorder. The variation in the Raman parameters is assigned to charged impurities. This shows that as‐deposited graphene is unintentionally doped, reaching charge concentrations up to 1013 cm–2 under ambient conditions. The doping varies from sample to sample and the charges are inhomogeneously distributed on a submicron scale. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Antiplasmodial agents from the Bhutanese medicinal plant Corydalis calliantha
Authors: Wangchuk Phurpa , Bremner John B. , Samten  , Rattanajak Roonglawan , Kamchonwongpaisan Sumalee
Published: June 2009

The alkaloidal components of the Bhutanese medicinal plant Corydalis calliantha Long, which is used for the treatment of malaria, have been assessed. Four known alkaloids, protopine (1), scoulerine (2), cheilanthifoline (3) and stylopine (4) are reported from this plant for the first time. The protopine alkaloid, protopine, and the tetrahydroprotoberine alkaloid, cheilanthifoline, showed promising in vitro antiplasmodial activities against Plasmodium falciparum, both wild type (TM4) and multidrug resistant (K1) strains with IC50 values in the range of 2.78–4.29 µm. Such activity had not been demonstrated previously for cheilanthifoline. The results thus support, at a molecular level, the clinical use of this plant in the Bhutanese traditional medicine and identified cheilanthifoline as a potential new antimalarial drug lead. Copyright © 2009 John Wiley & Sons, Ltd.
Inhibitory actions of bilberry anthocyanidins on angiogenesis
Authors: Matsunaga Nozomu , Tsuruma Kazuhiro , Shimazawa Masamitsu , Yokota Shigeru , Hara Hideaki
Published: June 2009

The aim of this study was to examine the antiangiogenic properties and antioxidant activities (a) of the main anthocyanidins (delphinidin, cyanidin and malvidin) found as constituents in Vaccinium myrtillus (bilberry) anthocyanosides (VMA) and (b) of N‐acetyl‐l‐cysteine (NAC). Each of these anthocyanidins concentration‐dependently inhibited vascular endothelial growth factor (VEGF)‐induced tube formation in a co‐culture of human umbilical vein endothelial cells (HUVECs) and fibroblasts, the effect of each anthocyanidin being significant at 3 and/or 10 µm, while NAC significantly inhibited such tube formation at 1 mm (the only concentration tested). Moreover, each anthocyanidin (0.3–10 µm) and NAC (1–1000 µm) concentration‐dependently scavenged the 2,2‐diphenyl‐1‐picrylhydrazyl (DPPH) radical. The inhibitory effects against angiogenesis were similar among the anthocyanidins, as were those against the DPPH radical. Moreover, their radical‐scavenging effects were induced by concentrations that were at or below those that induced their antiangiogenic effects. These findings indicate that the inhibitory effect of VMA on angiogenesis may depend on those of its main constituent anthocyanidins (delphinidin, cyanidin and malvidin), presumably via antioxidant effects. Copyright © 2009 John Wiley & Sons, Ltd.
Dihydrogen bonds and blue‐shifting hydrogen bonds: A theoretical study of AH···HCF3and TH2···HCF3model systems with A = Li or Na and T = Be or Mg
Authors: de Oliveira Boaz Galdino , Ramos Mozart Neves
Published: June 2009

A theoretical study of the molecular properties of AH···HCF3and TH2···HCF3(A = Li or Na and T = Be or Mg) model systems has been carried out at the B3LYP/6‐311++G(3df,3pd) level of theory. Once the interactions between the proton donor (H+δ) of HCF3and protonic hydrides (H−δ) have been produced, these systems appear, at first sight, to be dihydrogen‐bonded complexes. Although a blue‐shift was observed on the HC bond of HCF3upon the formation of the BeH2···HCF3dihydrogen complex, in the case of LiH···HCF3, MgH2···HCF3, and NaH···HCF3, however, a red‐shift was detected on their HCF3species. As far as B3LYP/6‐311++G(3df,3pd) calculations are concerned, we have used the quantum theory of atoms in molecules to evaluate the molecular topography and charge density, according to which higher levels of charge transfer were computed on the red‐shifted complexes. Finally, computation of ΔECdihydrogen bond energies revealed that vibrational red‐shifts are observed in more strongly bonded complexes (values for ΔECranging from 6.67 kJ mol−1to 19.66 kJ mol−1), whereas blue‐shifts are found in weakly bonded ones (higher value for ΔECis 2.31 kJ mol−1). © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra
Authors: Santoro Fabrizio , Barone Vincenzo
Published: June 2009

In this contribution we review our recent method to compute vibrationally resolved electronic spectra and we introduce some generalizations of the algorithm for application to electronic circular dichroism. We present applications to different spectroscopies and systems, dealing both with strong and weak transitions, and addressing in detail the effect of temperature. The reported examples document that, when coupled with a proper description of the electronic states by density functional theory and its time‐dependent extension for excited states, our method is versatile and provides reliable results also for sizeable systems, allowing a detailed interpretation of their spectral features. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Approach to potential energy surfaces by neural networks. A review of recent work
Authors: Latino Diogo A. R. S. , Fartaria Rui P. S. , Freitas Filomena F. M. , Aires‐De‐Sousa João , Silva Fernandes Fernando M. S.
Published: June 2009

In the last years, Neural Networks (NNs) turned out as a suitable approach to map accurate Potential Energy Surfaces (PES) from ab initio/DFT energy data sets. PES are crucial to study reactive and nonreactive chemical systems by Monte Carlo (MC) or Molecular Dynamics (MD) simulations. Here we present a review of (a) the main achievements, from the literature, on the use of NNs to obtain PES and (b) our recent work, analyzing and discussing models to map PES, and adding a few details not reported in our previous publications. Two different models are considered. First, NNs trained to reproduce PES represented by the Lennard–Jones (LJ) potential function. Second, the mapping of multidimensional PES to simulate, by MD or MC, the adsorption and self‐assembly of solvated organic molecules on noble‐metal electrodes, focusing the ethanol/Au (111) interface. In both cases, it is shown that NNs can be trained to map PES with similar accuracy than analytical representations. The results are relevant in the second case, in which simulations by MC or MD require an extensive screening of the interaction sites at the interface, turning the development of analytical functions a nontrivial task as the complexity of the systems increases. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
A priori molecular virtual reality on EGEE grid
Authors: Laganà Antonio , Gervasi Osvaldo
Published: June 2009

Computer simulations of the properties of processes and materials are becoming increasingly necessary in several technological and environmental studies. This implies a growing demand of computing resources that severely exploits Grid environments in terms of sustainability and reliability of the infrastructure. For this purpose, we have established a Virtual Organization, called CompChem, committed to deploy on the EGEE production Grid applications relevant to the activities of the Molecular and Matter Sciences and Technologies Community. These applications are based on a distributed usage of distributed suites of programs. CompChem has started its Grid activities with the assemblage of an atom diatom reactive scattering prototype simulator for molecular beam apparatuses. At present, the simulator is being extended to deal with large systems. This has prompted a dramatic change in the used theoretical approaches and computational algorithms as well as a development of new paradigms to describe and represent molecular and matter structures and properties. Furthermore, we have implemented a Web Service aimed at interfacing the simulation environment running on the Grid with a Virtual Reality client environment, in which the user can set up the operating conditions of the simulation and exploit its outcomes. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Davydov's solitons in zigzag carbon nanotubes
Authors: Brizhik Larissa , Eremko Alexander , Piette Bernard , Zakrzewski Wojtek
Published: June 2009

Nonlinear mechanism of charge transport in low‐dimensional nanosystems is considered, based on the account of the electron–phonon interaction that arises from the deformation dependencies of the on‐site and the hopping interaction energies at intermediatevalues of the corresponding coupling constants. In particular, carbon‐type hexagonal zigzag nanotubes are studied. It is shown that in the adiabatic approximation the electron–phonon coupling results in the self‐trapping of carriers and formation of polaron (soliton) states. We show that the ground state of an electron in a nanotube is a low‐dimensional polaron whose symmetry depends on the strength of the coupling. Namely, at relatively weak coupling, the polaron possesses quasi‐one‐dimensional properties and has an azimuthal symmetry. When the coupling constant exceeds some critical value, the azimuthal symmetry breaks down and two‐dimensional polaron on the nanotube surface is formed. There are also polarons formed by the electrons in the conducting band (or by holes in the valence band) in semiconducting zigzag carbon nanotubes. Such polarons are described by the system of coupled nonlinear Schroedinger equations which admits single‐band polarons, and entangled (hybridized) polarons. These two types of polarons possess different energies and symmetry properties. Single‐band solutions are one‐dimensional polarons: they are azimuthally symmetric and localized along the nanotube axis. The entangled polarons are also self‐trapped along the nanotube axis, but possess an inner structure and are modulated around the nanotube. The entangled polarons break the azimuthal symmetry and their energy is lower than the energy of single‐band polarons. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Spatial variation in zooplankton community structure is related to hydrologic flow units in the Missouri river, USA
Authors: Dickerson K. D. , Medley K. A. , Havel J. E.
Published: June 2009

Zooplankton are a vital link in the food webs of large rivers, and their communities are shaped by both local environmental features and advection. In the Missouri River, flow characteristics naturally change along its length, but human modifications to facilitate commercial transport have altered natural flow in many sections of the river. We evaluated the effect of flow on zooplankton community structure at multiple spatial scales, and used multivariate analyses to evaluate the relative importance of flow and local abiotic environment on these communities. During July–September 2005, zooplankton samples and physico‐chemical measures were collected from the Missouri River main channel at 78 sites over a 2831 km range (Montana to Missouri). We identified a total of 30 cladoceran species, 22 copepod species and 27 rotifer genera, and we detected highly significant differences in zooplankton community structure among hydrologically distinct flow units and larger spatial zones. At the local scale, crustacean zooplankton and rotifers responded differently in the analyses. For copepods and cladocerans, distance from the nearest upstream reservoir explained more of the overall community pattern of the river than any other combination of environmental factors, reflecting the influence of dams on the zooplankton community of the Missouri River. For rotifers, a combination of flow characteristics due to impoundment and channelization and local environment (temperature) was important. Our study indicates that, because of the overwhelming effect of flow on zooplankton communities, hydrology must first be taken into account before zooplankton can be used as bioindicators of other environmental stresses. Copyright © 2009 John Wiley & Sons, Ltd.
Market based political action: a path to sustainable development?
Authors: Shaw Deirdre , Black Iain
Published: June 2009

This paper critiques market based political action (consumption as voting) with the aim of assessing its use as a means of political and societal action capable of helping develop a sustainable economy. Despite being able to motivate change within the market place, overall it is found to be limited in its direct ability to affect social change and lead the development of a more sustainable economy. However, it is found to be a useful form of political participation that encourages engagement and has a role in sending general messages to governments regarding citizens' willingness to take action over important social and environmental issues. These conclusions are based on the finding that consumers' signals and market's reactions to specific campaigns within sustainable development may be inconsistent, unclear or weak. However, overall this market action does send clear messages regarding the broader issues and people's desire to see action upon them. Copyright © 2009 John Wiley & Sons, Ltd and ERP Environment.
Modularized top‐down construction technique using suspended pour forms (modularized RC system downward, MRSD)
Authors: Hong Won‐Kee , Kim Jin‐Min , Lee Ho‐Chan , Park Seon‐Chee , Lee Seung‐Geun , Kim Seung‐Il
Published: June 2009

Propping systems utilizing permanent slabs have been used for many decades around the world to resist lateral soil loads on piled perimeter walls or diaphragm perimeter walls during basement excavation. In the top‐down construction technique, when the excavation starts to break ground and the placement of the ground level slabs is complete, upward construction of the superstructure while digging the basement are carried out simultaneously. However, the conventional top‐down method requires slabs poured on excavated soils. This process of installing and removing temporary supports is difficult and dangerous, often resulting in a delayed excavation and construction schedule. The objective of this paper is to present an innovative deep basement top‐down construction technique that eliminates conventional temporary supports through the use of hanging pour forms. The weight of the concrete that is cast for forming slabs is supported by the hanging pour forms. This technique utilizes permanent metal deck plates located on the edges of the pour forms. The many advantages of this technique over the conventional top‐down method are described. This paper also describes the first project application on which the new technique was used to separate the concrete work from the excavation. Copyright © 2009 John Wiley & Sons, Ltd.
The Intellectuals and the Powers: Some Perspectives for Comparative Analysis
Authors: Shils Edward
Published: June 2009

In religion, in art, in all spheres of culture and politics, the mass of mankind in all hitherto known societies have not, except for transitory interludes, been preoccupied with the attainment of an immediate contact with the ultimate principles implicit in their beliefs and standards. The directly gratifying ends of particular actions, the exigencies of situations, considerations of individual and familial advantage, concrete moral maxims, concrete prescriptions and prohibitions, preponderate in the conduct of the majority of persons in most societies, large and small. The systemic coherence and the deeper and more general ground of beliefs and standards only intermittently hold their attention and touch on their passions. Ordinary life in every society is characterized by an unequal intensity of attachment to ultimate values, be they cognitive, moral, or aesthetic, and an unequal intensity of the need for coherence. Ordinary life shuns rigorous definition and consistent adherence to traditional or rational rules, and it has no need for continuous contact with the sacred. Ordinary life is slovenly, full of compromise and improvisation; it goes on in the “here and now”.
Chinese Intellectuals and the Western Impact, 1838–1900
Authors: Swisher Earl
Published: June 2009

The Chinese scholar-official had long constituted a special type of iron-clad intelligentsia, firmly based on the Confucian tradition and accustomed to rule China with unchallenged authority. This tradition was threatened for the first time in 1838 with the outbreak of the “Opium” or First Anglo-Chinese War. Outwardly, this was a simple military defeat by a “barbarian” force on one frontier of China, remote from the capital and court at Peking. As such it was nothing new in Chinese history. Hsiung-nu, Toba Tartars, Mongols and Manchus had threatened and overrun Chinese borders through the centuries. To most articulate Chinese both this and successive assaults on China through the nineteenth century, were adequately explained by the traditional and reassuring formula.
The State and Religion: Iran, India and China
Authors: Coulborn Rushton
Published: June 2009

In the three societies considered in this essay, there are three quite different kinds of relation of religion to the state. In Iran, there came to be a church and, consequently, a church-state relationship. In India, there was the oddest of all embodiments of religion, one which was entirelysui generis. China had a dead minimum of religious organization distinct from the organization of state. It would not be true to say that there were never any ecclesiastical institutions in China, but they were non-existent during much of China's history and, during most of the time when they did exist, they were marginal to the society's main form. The outward observances of religion in China were always conducted chiefly by state personages as a part of their proper functions. China offers, in fact, an extreme case of possible relations between religion and government, a case at the opposite end of the spectrum from the end where Strayer finds those relations in Europe. Indian ecclesiastical institutions are, of course, to be found in the caste system. Through the caste system the Brahmans have exerted their immense authority. The origin of caste remains a matter of dispute and its relation with and effect upon the state remain obscure. The Iranian church came to be a solid and very formidable body, offering a most instructive comparison with the Christian church in Europe. But the Iranian church did not begin to emerge until the Parthian period, reaching its full development in the Sassanian era, from the third to the seventh centuries A.D.
Feudalism and the Tatar Polity of the Middle Ages
Authors: Krader Lawrence
Published: June 2009

During the first millenium A.D. a series of states were formed by Turkic and Mongol peoples, the nomadic pastoralists of the Asian steppes - the Tatars of European and Chinese record. These political enterprises enlarged their scope and power during the period of a millenium, reaching a climax in the empire of Chingis Khan in the thirteenth and fourteenth centuries; from this climactic achievement they have since declined. The social and political organization as well as the economy of these peoples are at once simple and complex, primitive and advanced. The characterization of this cultural world has been given focus in a sharp controversy, the controversy over the establishment and internal ordering of the political system.
Sociology in Moscow
Authors: Hughes Everett C.
Published: June 2009

Under the auspices of UNESCO, social scientists of various disciplines and countries have held small meetings these past two years to discuss, plan and present research having to do with the general problem of peaceful co-existence. At the initial meeting, held in Geneva in 1956, it was decided to organize future sessions by academic discipline - meetings of economists, comparative jurists, of political scientists and sociologists. The sociologists' meeting was held in Moscow, January 6th to 12th, 1958. The International Sociological Association organized it; the Institute of Philosophy of the Soviet Academy of Science was host.
The Frontier in Comparative View
Authors: Gerhard Dietrich
Published: June 2009

Turner's concept of the frontier as the central theme in American History has proved to be one of the most formative forces in the development of American historiography. Even the critics, whether they completely rejected or partially accepted Turner's thesis, have been forced to reappraise the basic factors in American social and political history. At least to that extent they were influenced by Turner.
The Pattern of Serbian Intellectual Evolution, 1830–1880
Authors: Stoianovich Traian
Published: June 2009

The time seemed propitious for the establishment of a government of law in Serbia at the beginning of 1830. Between the end of 1828 and the autumn of 1830 Prince Miloš of Serbia created a so-called “legislative commission” to translate the Code Napoléon into Serbian and codify the laws and customs of the country. In January 1830 he solemnly advised a great national assembly that he had obtained an imperial edict from the Sultan ending all direct obligations of Serbian peasants to their former Turkish lords, guaranteeing Ottoman recognition of Serbian autonomy in most matters of internal administration, and offering Serbia the prospect of territorial aggrandizement, as well as the express right to institute schools, courts, and a governmental administration of her own. Shortly thereafter the Serbian envoys to St. Petersburg returned to Serbia and made it known that the Tsar-Protector had supposedly expressed the view that every state should have an “organic charter”. The able and enlightened Count Paul Kiselev, Russian Governor of the Rumanian principalities of Wallachia and Moldavia, had moreover just endowed these provinces with “Organic Statutes”
Javanese Messianic Expectations: Their Origin and Cultural Context
Authors: van der kroef Justus M.
Published: June 2009

When a generation ago G. W. J. Drewes brought to a close his trailblazing study of Javanese millenarian concepts he predicted their decline. As a propaganda device in the arena of modern politics they might perhaps retain some value, he believed, but their inherent strength and uniqueness would gradually diminish. Perhaps Drewes' philological pre-occupation led him to neglect the anthropological dynamics of the messianic currents that he studied in the Javanese religious records. In any event his prediction seemed to assume that the efficacy of the millenarian expectations as propaganda could be independent of the enduring cultural matrix of which these expectations are an inseparable part. Far from losing their inherent vitality the messianic ideas of the Javanese have, as the following pages will argue, remained strong and influential; only the cultural forms by which they are nowadays expressed have changed. In this analysis attention will first be paid to the traditional cosmology of the Javanese as it is reflected in their major cultural motifs. Next the impact of Hindu-Indian, Islamic and Western (both religious and secular) influences on this cosmology will be considered. Finally, the nature of the messianic expectations in the Javanese experience will be described, also in terms of their contemporary manifestations.
Modern Attitudes toward Charity and Relief
Authors: Bremner Robert H.
Published: June 2009

The question that Mr. Tierney calls the perennial problem of poor relief, whether eligibility should be determined by need alone or by other considerations, has not yet been settled. It is true that once eligibility for certain types of aid has been established, we no longer inquire into the moral character of the recipients, or attempt to fix an order of preference among them. But the fact that some categories of need are recognized by law, while others are not (or at least are less fully recognized) indicates that we still regard some of the needy as more deserving of assistance than others. Helping the poor, however, is by no means the only aim of modern benevolence. Our social agencies engage in many activities and offer numerous services that have little to do with the economic situation of those who benefit from them; and both public and private decisions concerning welfare are influenced by factors other than need or worthiness.
Despotism, Status Culture and Social Mobility in an African Kingdom
Authors: Fallers L. A.
Published: June 2009

This paper concerns an idea in which the writer became interested while trying to understand the political institutions of one people – the Baganda of East Africa.1 Fundamentally, however, it is a comparative idea which requires to be tested against a much wider range of data than one person commands. In such circumstances one attempts to achieve a measure of comparative perspective through “reading around” in the history of such other times and places as seem relevant, but amateur groping of this kind is no substitute for criticism by the uniquely wide range of specialists who constitute the clientele of this journal. It is therefore with more than the usual sincerity that the writer invites criticism.
The Christian Revolution in Buganda
Authors: Wrigley C. C.
Published: June 2009

The kingdom of Buganda, which extends over some seventeen thousand square miles of very fertile country to the north-west of Lake Victoria, was the original nucleus of the British Protectorate to which it has given its name. It was, indeed, the first firm base which the British possessed in the interior of East Africa, and it provided the model, and to a large extent the personnel, for the administration of the surrounding areas. Buganda was also the first part of as East Africa in which Christian teaching took root, and the centre from which Christian beliefs were diffused among a wide range of heathen tribes. The Baganda were the first people in the region to become literate, and the first to take part, with any degree of willingness and success, in the cultivation of exportable crops.