bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis and Characterisation of a New Cu(O2CNAllyl2)2 Carbamato Complex and an Unusual Polymeric CuI Complex [CuI4Cl4(NHAllyl2)4]n: New Insights into Metal Carbamato Chemistry
Authors: Albinati Alberto , Carraro Massimo L. , Gross Silvia , Rancan Marzio , Rizzato Silvia , Tondello Eugenio , Venzo Alfonso 
Published: October 2009

AbstractTransition‐metal N,N‐dialkylcarbamato complexes represent an interesting class of compounds that can be conveniently used as precursors for the controlled formation of inorganic compounds, typically oxides. They can also be used as convenient precursors for chemical grafting of metal oxides on oxide surfaces as well as for the synthesis of inorganic–organic hybrid materials. In this last case, the presence of double bonds on the complex would enable its covalent embedding into a polymer matrix through reaction with suitable monomers. To this aim, we addressed the synthesis of an allyl‐functionalised copper carbamato complex. During the synthesis of the N,N‐diallylcarbamato complex Cu(O2CNAllyl2)2 (Cu1), the formation of the crystalline and unusual polymeric CuI complex [CuI4Cl4(NHAllyl2)4]n (Cu2) was observed. The new compound was characterised by X‐ray single crystal diffraction and FTIR, 1H and 13C NMR spectroscopic analysis. In an attempt to investigate the redox mechanism and the equilibria leading to the formation of the observed unusual CuI polymeric complex, gas chromatography coupled with mass spectrometry (GC–MS) experiments were carried out, which allowed us to identify 3,4‐dimethylpyrrole as the oxidation product of the reaction, leading to the reduction of CuII to CuI.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
Dinuclear Oxidovanadium(IV) and Dioxidovanadium(V) Complexes of 5,5′‐Methylenebis(dibasic tridentate) Ligands: Synthesis, Spectral Characterisation, Reactivity, and Catalytic and Antiamoebic Activities
Authors: Maurya Mannar R. , Khan Aftab Alam , Azam Amir , Kumar Amit , Ranjan Samir , Mondal Neelima , Pessoa J. Costa 
Published: October 2009

AbstractThe synthesis of dinuclear oxidovanadium(IV) and dioxidovanadium(V) complexes of two hydrazones [CH2(H2sal‐nah)2 (I) and CH2(H2sal‐inh)2 (II)] derived from 5,5′‐methylenebis(salicylaldehyde) [CH2(Hsal)2] and nicotinic acid hydrazide (nah) or isonicotinic acid hydrazide (inh) is described. The compounds were characterised in the solid state and in solution, namely by spectroscopic techniques (IR, UV/Vis, EPR, 1H, 13C and 51V NMR). It has been demonstrated that the dioxidovanadium(V) complexes K2[CH2{VVO2(sal‐nah)}2]·2H2O (3), Cs2[CH2{VVO2(sal‐nah)}2]·2H2O (4) and Cs2[CH2{VVO2(sal‐inh)}2]·2H2O (5) of I and II are active in the oxidative bromination of salicylaldehyde by H2O2, therefore acting as functional models of vanadium‐dependenthaloperoxidases, and it has also been shown that the corresponding oxidovanadium(IV) complexes [CH2{VIVO(sal‐nah)(H2O)}2] (1) and [CH2{VIVO(sal‐inh)(H2O)}2] (2) are catalyst precursors for the catalytic oxidation, by peroxide, of methyl phenyl sulfide and diphenyl sulfide, yielding the corresponding sulfoxide and sulfone. Plausible intermediates involved in these catalytic processes are established by UV/Vis, EPR and 51V NMR studies. The dioxidovanadium(V) complexes along with ligands I and II were also screened against HM1:1MSS strains of Entamoeba histolytica. The results showed that the IC50 values of compounds 3 and 5 are lower than the IC50 value of metronidazole. The toxicity studies against human cervical (HeLa) cell lines showed that compounds 3 and 5 are not much toxic but are more toxic than metronidazole. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
A Convenient Synthesis of Unsymmetrically Substituted Ureas via Carbamoyl Azides of α‐N‐Protected Amino Acids
Authors: Verardo Giancarlo , Bombardella Elisa , Venneri Cesare Daniele , Strazzolini Paolo 
Published: October 2009

AbstractA simple and efficient two‐step synthesis of unsymmetrically substituted ureas containing an amino acid derivative is reported. The procedure involves the reaction between the carbamoyl azides of α‐N‐protected amino acids and ammonium hydroxide or a primary or a secondary amine. The reaction proved to be very fast (0.5 h) with small, highly reactive ammonium hydroxide and slower (4 h) with sterically hindered tert‐butylamine. The 1H NMR spectra of the synthesized, new, unsymmetrical ureas carried out in [D6]DMSO suggest that the protons in the –αCH–NHCONH–CH– moiety assume a trans conformation. Moreover, analysis of the mass spectra (EI and ESI) revealed some interesting common features. The reported synthesis represents the first example of the potential value of carbamoyl azides as versatile chiral starting materials for many synthetic purposes.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
Design of dual‐purpose membrane desalination systems
Authors: Singh Rajindar 
Published: October 2009

AbstractReverse osmosis (RO) and nanofiltration (NF) membrane plants are used extensively for brackish water desalination and industrial water purification. The operating range of RO plants is 60–80% product water recovery depending on the quality of raw water and feed water pretreatment. Typically, these plants operate at 75% recovery. The disposal of RO reject streams (20–40% of plant feed water) containing high concentration of salts is becoming an environmental problem. To reduce brine disposal costs and to increase product water recovery, several high‐recovery energy‐efficient membrane processes were analyzed. Generally speaking, a balance is required between brine volume reduction, capital and operating costs, energy consumption, and process simplicity. The analyses showed that up to 90% product water recovery can be achieved for low to medium brackish feed waters using RO/NF membrane systems with minimal feed water chemical pretreatment. The benefits of hybrid membrane systems integrated with fuel cell alternate energy systems are discussed. © 2009 American Institute of Chemical Engineers Environ Prog, 2010
Nitrate removal from drinking water in a packed‐bed bioreactor coupled by a methanol‐based electrochemical gas generator
Authors: Vagheei Ramazan , Ganjidoust Hossein , Azimi Ali‐Akbar , Ayati Bita 
Published: October 2009

AbstractRemoval of nitrate from drinking water by a coupling of methanol‐based electrochemical hydrogen and carbon dioxide generator and a packed‐bed bioreactor was investigated. The major goal was to study the performance of this integrated system for simultaneous, economical, in situ, and on‐demand electron donor and carbon source production for hydrogenotrophic denitrification of drinking water in actual scales. The ability of system has been evaluated for treatment of natural underground water up to 120 mg NO3
−/L (threefold of the drinking water limit) nitrate concentration. Removal efficiencies above 95% were achieved for more than 150 days of operation at a 2–5 h retention time. Furthermore, the system was operated only by injection of two harmless gases (produced by electrolysis of methanol) and without any chemical addition (solid or liquid). In the electrolysis process, H2 and CO2 (H2 as an electron donor and CO2 as a carbon source for denitrifier bacteria) was produced cheaply and simultaneously by applying a very low DC voltage (4–6 V) to a solution that includes an easily oxidizable organic substance (methanol) and electrolyte solution comprised water and a base. In situ and under control generation of H2 and CO2 by an efficient, cost‐effective way showed that this process can be an acceptable and reliable system for treatment of nitrate contaminated drinking water in actual scales. Additionally, convenient process operation without need of high pressure and explosive gas cylinders and only by voltage adjustment is other advantage of the process. © 2009 American Institute of Chemical Engineers Environ Prog, 2010
The eigenvalues of isolated bridges with transverse restraints at the end abutments
Authors: Makris Nicos , Kampas Georgios , Angelopoulou Dimitra 
Published: October 2009

AbstractThis paper examines the eigenvalues of multi‐span seismically isolated bridges in which the transverse displacement of the deck at the end abutments is restricted. With this constraint the deck is fully isolated along the longitudinal direction, whereas along the transverse direction the deck is a simple‐supported beam at the end abutments which enjoys concentrated restoring forces from the isolation bearings at the center piers. For moderate long bridges, the first natural period of the bridge is the first longitudinal period, while the first transverse period is the second period, given that the flexural rigidity of the deck along the transverse direction shortens the isolation period offered by the bearings in that direction. This paper shows that for isolated bridges longer than a certain critical length, the first transverse period becomes longer than the first longitudinal period despite the presence of the flexural rigidity of the deck. This critical length depends on whether the bridge is isolated on elastomeric bearings or on spherical sliding bearings. This result is also predicted with established commercially available numerical codes only when several additional nodes are added along the beam elements which are modeling the deck in‐between the bridge piers. On the other hand, this result cannot be captured with the limiting idealization of a beam on continuous distributed springs (beam on Wrinkler foundation)—a finding that has practical significance in design and system identification studies. Finally, the paper shows that the normalized transverse eigenperiods of any finite‐span deck are self‐similar solutions that can be represented by a single master curve and are independent of the longitudinal isolation period or on whether the deck is supported on elastomeric or spherical sliding bearings. Copyright © 2009 John Wiley & Sons, Ltd.
Extensional development of the Fundy rift basin, southeastern Canada
Authors: Withjack Martha O. , Schlische Roy W. , Baum Mark S. 
Published: October 2009

AbstractThe Fundy rift basin of Nova Scotia and New Brunswick, Canada, is part of the Eastern North American rift system that formed during the breakup of Pangaea. Integrated seismic‐reflection, field, digital‐elevation and aeromagnetic data indicate that the Fundy rift basin underwent two phases of deformation: syn‐rift extension followed by post‐rift basin inversion. Inversion significantly modified the geometries of the basin and its rift‐related structures. In this paper, we remove the effects of inversion to examine the basin's extensional development. The basin consists of three structural subbasins: the Fundy and Chignecto subbasins are bounded by low‐angle, NE‐striking faults; the Minas subbasin is bounded by E‐ to ENE‐striking faults that are steeply dipping at the surface and gently dipping at depth. Together, these linked faults form the border–fault system of the Fundy rift basin. Most major faults within the border–fault system originated as Palaeozoic contractional structures. All syn‐rift units imaged on seismic profiles thicken towards the border–fault system, reflecting extensional movement from Middle Triassic (and possibly Permian) through Early Jurassic time. Intra‐rift unconformities, observed on seismic profiles and in the field, indicate that uplift and erosion occurred, at least locally, during rifting. Based on seismic data alone, the displacement direction of the hanging wall of the border–fault system of the Fundy rift basin ranged from SW to SE during rifting. Field data (i.e. NE‐striking igneous dykes, sediment‐filled fissures and normal faults) indicate NW–SE extension during Early Jurassic time, supporting a SE‐displacement direction. With a SE‐displacement direction, the NE‐striking border–fault zones of the Fundy and Chignecto subbasins had predominantly normal dip slip during rifting, whereas the E‐striking border–fault zone of the Minas subbasin had oblique slip with left‐lateral and normal components. Sequential restorations of seismic‐reflection profiles (coupled with projections from onshore geology) show that the Fundy rift basin underwent 10–20 km of extension, most of which was accommodated by the border–fault system, and was considerably wider and deeper prior to basin inversion. Post‐rift deformation tilted the eastern side of the basin to the northwest/north, producing significant uplift and erosion. Copyright © 2009 John Wiley & Sons, Ltd.
Of mentors, mentoring, and extracellular matrix #
Authors: Bissell Montgomery D. 
Published: October 2009

Abstract
D. Montgomery Bissell briefly describes the way he came to a career in academic medicine, how he found mentors, initial projects, and finally a focus on matrix biology and hepatic fibrosis. He draws some lessons from the experience, which should have relevance for physician-scientist trainees, those considering that path, anyone with responsibility for training the next generation, institutional leaders, and the National Institutes of Health. (Hepatology 2009;50:1330–1338.)
An orthotopic implantation mouse model of human malignant pleural mesothelioma for in vivo photon counting analysis and evaluation of the effect of S‐1 therapy
Authors: Yanagihara Kazuyoshi , Tsumuraya Masaru , Takigahira Misato , Mihara Keichiro , Kubo Takanori , Ohuchi Kazuo , Seyama Toshio 
Published: October 2009

AbstractHuman malignant pleural mesothelioma (HMPM) is an aggressive neoplasm that is highly resistant to conventional therapies. We established 3 HMPM cell lines (TCC‐MESO‐1, TCC‐MESO‐2 and TCC‐MESO‐3) from Japanese patients; the first 2 from the primary and metastatic tumors of a patient with the epithelioid type of HMPM, and the third from a patient with biphasic characteristics of the tumor (epithelioid and sarcomatous phenotypes). The 3 cell lines resembled the original HMPMs in their morphological and biological features, including the genetic alterations such as lack of p16 expression and mutation of p53. Their tumorigenicity was determined in SCID mice by orthotopic implantation (20–46%). The tumorigenicity of the HMPM cell lines, which was relatively low, was enhanced by repeated subcultures and orthotopic implantations, and 3 competent tumorigenic sublines were produced (Me1Tu, Me2Tu and Me3Tu sublines from the TCC‐MESO‐1, TCC‐MESO‐2 and TCC‐MESO‐3 cell lines, respectively). The resultant HMPM sublines efficiently generated tumors in the SCID mice (100%) following orthotopic implantation. SCID mice implanted with the competent sublines, into one of which the luciferase gene was introduced, displayed quantitative fluctuation of the bioluminescence for the tumor volume in vivo. Oral administration of S‐1, an anticancer agent, suppressed the proliferation of the luciferase gene‐expressing Me1Tu subline in the mouse models in vivo, with a treated‐to‐control ratio of the mean tumor volume of 0.2. The orthotopic implantation mouse model proved to be useful for quantitative evaluation of the efficacy of novel anticancer drugs and also for studying the biology of HMPMs in vivo.
All 4 di‐leucine motifs in the first hydrophobic domain of the E5 oncoprotein of human papillomavirus type 16 are essential for surface MHC class I downregulation activity and E5 endomembrane localization
Authors: Cortese Marc S. , Ashrafi G. Hossein , Campo M. Saveria 
Published: October 2009

AbstractThe E5 oncoprotein of human papillomavirus type 16 downregulates surface MHC Class I and interacts with the heavy chain of the MHC complex via the first hydrophobic domain, believed to form the first helical transmembrane region (TM1) of E5. TM1 contains 4 equally spaced di‐leucine (LL1‐LL4) motifs. Di‐leucine motifs have been implicated in protein–protein interactions and as localization signals. To see if any of the 4 di‐leucine motifs of TM1 are involved in MHC downregulation by E5, we mutated each LL pair into valine pairs (VV1‐VV4), as mutation of leucine to valine is not expected to cause major structural alterations in E5. We found that all 4 mutations disrupted the intracellular location of E5 and abrogated its MHC I downregulating activity; however VV2 and VV4 mutants were still able to interact physically with the MHC I heavy chain (HC) in vitro, while VV1 and VV3 mutants had lost this activity. We conclude that LL1 and LL3 are necessary for the interaction with HC, but LL2 and LL4 are not. However all 4 LL motifs are responsible for the proper localization of E5 in the Golgi/ER, and the displacement of E5 from this location contributes to the abrogation of MHC I downregulation. LL1 and LL3 motifs are expected to be on one face of the TM1 helix and LL2 and LL4 on the opposite face. We propose that E5 interacts with HC via LL1 and LL3 and that all 4 di‐leucine motifs act as a targeting signal.
Differential expression and phosphorylation of Pak1 and Pak2 in ovarian cancer: effects on prognosis and cell invasion
Authors: Siu Michelle K.Y. , Wong Esther S.Y. , Chan Hoi Yan , Kong Daniel S.H. , Woo Nina W.S. , Tam Kar Fai , Ngan Hextan Y.S. , Chan Queeny K.Y. , Chan Dominic C.W. , Chan Kelvin Y.K. , Cheung Annie N.Y. 
Published: October 2009

AbstractOvarian cancer is a gynecological malignancy with high mortality. Therefore, the identification of novel prognostic and therapeutic targets is important. p21‐activated kinases (Paks) are involved in cytoskeleton reorganization. This study investigated the clinical significance of total and phosphorylated (p) Pak1 and Pak2 as well as their functional roles in ovarian cancer. Expressions of Pak1, p‐Pak1 Thr212, Pak2 and p‐Pak2 Ser20 in ovarian normal and cancerous cell lines as well as in clinical samples of ovarian tumors were evaluated. The effects of Pak1 and Pak2 on ovarian cancer cell functions were determined. Pak1, p‐Pak1 and p‐Pak2 were overexpressed in ovarian cancer cell lines, and clinical samples of ovarian cancers were compared with benign ovarian lesions/inclusion cysts. Similar Pak2 expression levels were observed among normal and cancerous cell lines and clinical samples. After multiple testing correction, high Pak1 and nuclear p‐Pak1 expression in ovarian cancers was significantly associated with histological type and tumor grade, respectively. Pak1 and p‐Pak1 expression was associated with poor overall and disease‐free survival. Pak1 was an independent prognostic factor. Knockdown of Pak1 and Pak2 in ovarian cancer cell lines reduced cell migration and invasion but did not affect cell proliferation and apoptosis. Knockdown of Pak1 also reduced p38 activation and downregulated vascular endothelial growth factor. Conversely, ectopic Pak1 overexpression enhanced ovarian cancer cell migration and invasion in a kinase‐dependent manner, along with increased p38 activation. Our findings suggest that Pak1, p‐Pak1 and p‐Pak2 play important roles in ovarian carcinogenesis. Pak1 and p‐Pak1 may be potential prognostic markers and therapeutic molecular targets in ovarian cancer.
How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree‐Fock, DFT, and MP2 on a biologically relevant set of molecules
Authors: Matta Chérif F. 
Published: October 2009

AbstractThis article compares molecular properties and atomic properties defined by the quantum theory of atoms in molecules (QTAIM) obtained from three underlying levels of theory: MP2(full), density functional theory (DFT) (B3LYP), and Hartree‐Fock (H‐F). The same basis set (6‐311++G(d,p)) has been used throughout the study. The calculations and comparisons were applied to a set of 30 small molecules representing common fragments of biological molecules. The molecular properties investigated are the energies and the electrostatic moments (up to and including the quadrupoles), and the atomic properties include electron populations (and atomic charge), atomic dipolar and quadrupolar polarizations, atomic volumes, and corrected and raw atomic energies. The Cartesian distance between dipole vectors and the Frobenius distance between the quadrupole tensors calculated at the three levels of theory provide a measure of their correlation (or lack thereof). With the exception of energies (atomic and molecular), it is found that both DFT and H‐F are in excellent agreement with MP2, especially with regards to the electrostatic mutipoles up to the quadrupoles, but DFT and MP2 agree better in almost all studied properties (with the exception of molecular geometries). QTAIM properties whether obtained from H‐F, DFT(B3LYP), or MP2 calculations when used in the construction of empirical correlations with experiment such as quantitative structure‐activity‐(or property)‐relationships (QSAR/QSPR) are equivalent (because the properties calculated at the three levels are very highly correlated among themselves withr2typically >0.95, and therefore preserving trends). These results suggest that the massive volume of results that were published in the older literature at the H‐F level is valid especially when used to study trends or in QSAR or QSPR studies, and, as long as our test set of molecules is representative, there is no pressing need to re‐evaluate them at other levels of theory except when inadequate basis sets were used by today's standards. Extensive tabulation of molecular and atomic properties at the three theoretical levels is available in the Supporting Information, including optimized geometries, molecular energies, virial ratios, molecular electrostatic moments up to and including hexadecapoles, atomic populations, atomic volumes, atomic electrostatic moments up to and including the quadrupoles, and atomic energies. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010
MDLab: A molecular dynamics simulation prototyping environment
Authors: Cickovski Trevor , Chatterjee Santanu , Wenger Jacob , Sweet Christopher R. , Izaguirre Jesús A. 
Published: October 2009

AbstractMolecular dynamics (MD) simulation involves solving Newton's equations of motion for a system of atoms, by calculating forces and updating atomic positions and velocities over a timestep Δt. Despite the large amount of computing power currently available, the timescale of MD simulations is limited by both the small timestep required for propagation, and the expensive algorithm for computing pairwise forces. These issues are currently addressed through the development of efficient simulation methods, some of which make acceptable approximations and as a result can afford larger timesteps. We present MDLab, a development environment for MD simulations built with Python which facilitates prototyping, testing, and debugging of these methods. MDLab provides constructs which allow the development of propagators, force calculators, and high level sampling protocols that run several instances of molecular dynamics. For computationally demanding sampling protocols which require testing on large biomolecules, MDL includes an interface to the OpenMM libraries of Friedrichs et al. which execute on graphical processing units (GPUs) and achieve considerable speedup over execution on the CPU. As an example of an interesting high level method developed in MDLab, we present a parallel implementation of the On‐The‐Fly string method of Maragliano and Vanden‐Eijnden. MDLab is available at http://mdlab.sourceforge.net. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010