bluuebunny/crossref_metadata_2025_split huggingface dataset:
CVS‐3983, a selective matriptase inhibitor, suppresses the growth of androgen independent prostate tumor xenografts
Authors: Galkin Anna V. , Mullen Lynne , Fox William D. , Brown Jason , Duncan David , Moreno Ofir , Madison Edwin L. , Agus David B. 
Published: April 2004

AbstractBACKGROUNDMatriptase, a type‐II transmembrane serine protease, is expressed by cancers of epithelial origin including breast, colon, and prostate carcinomas and has been implicated in tumor growth and progression. We studied the effects of CVS‐3983, a selective small molecule matriptase inhibitor, on the growth of the androgen independent (AI) CWR22R and CWRSA6 human prostate cancer xenograft models.METHODSCVS‐3983 was administered i.p. twice‐daily 7‐days per week for 2–3 weeks to mice with established tumors. Measurements of tumor volume were made twice weekly. The effect of CVS‐3983 on CWR22RV1 cell invasion through a reconstituted basement membrane matrix of proteins was also evaluated. Matriptase expression across the tumor lines was assessed by RT‐PCR and Western blotting.RESULTSCVS‐3983 inhibited final mean tumor volume by 65.5% (n = 10, P = 0.0002) in the CWR22R model and by 56.2% (n = 8, P = 0.0017) in the CWRSA6 tumor model compared with vehicle‐treated tumors. CVS‐3983 did not inhibit the proliferation of CWR22RV1 cells in vitro; however, the small molecule did significantly reduce by 30.2% the invasion of these cells in vitro through a reconstituted basement membrane matrix. Molecular analysis of the xenograft tumors demonstrated high expression levels of matriptase at the RNA and protein levels, which were not affected by CVS‐3983 treatment.CONCLUSIONSThese results identify CVS‐3983 as a potent inhibitor of AI prostate cancer cell invasion in vitro and established xenograft tumor growth in vivo. © 2004 Wiley‐Liss, Inc.
Periodic approach to the electronic structure and magnetic coupling in KCuF3, K2CuF4, and Sr2CuO2Cl2 low‐dimensional magnetic systems
Authors: Moreira Ibério de Pinho Ribeiro , Dovesi Roberto 
Published: April 2004

AbstractThe ab initio periodic unrestricted Hartree–Fock method and several generalized gradient algorithm (GGA) and hybrid density functional theory (DFT) approaches have been used to investigate the ground‐state electronic and magnetic properties of three low‐dimensional magnetic copper insulators, namely, KCuF3, K2CuF4, and Sr2CuO2Cl2. A Gaussian atomic basis set optimized for the crystal environment has been used to construct the crystalline orbitals in the LCAO approximation as implemented in the CRYSTAL code. The interaction between magnetic moments on Cu2+ ions (d9 local configuration) strongly depends on the crystal structure and hence on the resulting electronic structure: Sr2CuO2Cl2 is representative of 2‐D antiferromagnetic systems, closely related to the high‐Tc parent cuprate superconductors; K2CuF4 is a 2‐D ferromagnetic system and KCuF3 behaves as a quasi‐1‐D antiferromagnetic system. The most stable electronic state, the relevant magnetic coupling constants, and the magnetic form factors are calculated by means of the various Hamiltonians. The systems turn out to be large band‐gap insulators in the UHF and hybrid DFT approximations, whereas they become metallic or narrow band‐gap semiconductors in the local density approximation or GGA approximations. UHF gives a qualitatively correct description of this kind of magnetic insulators and, more important, good relative values for the relevant magnetic coupling constants. Hybrid functionals (like B3LYP) largely improve, with respect to the other Hamiltonians, the magnitude and nature of the band‐gap, the spin densities on the Cu2+ ions, and the most important magnetic coupling constants, providing a reasonable, semiquantitative description of this kind of strongly correlated materials. In addition, those functionals correctly account for the distortions due to the Jahn–Teller effect in KCuF3, in contrast to LDA and PW‐GGA, where no stabilization appears when the distortion is included. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
Second quantization and Floquet quasienergies of the parabolic barrier
Authors: Palma A. , Sandoval L. , Martin M. , Lefebvre R. 
Published: April 2004

AbstractIn this work we show how to find the Floquet quasienergies of a parabolic barrier Hamiltonian interacting with a periodic field mode using a convenient definition of ladder operators. Although these operators are not adjoint to each other in the configuration space, they, however, keep all the other properties of the usual ladder operators for the harmonic oscillator. We also use the Bargmann–Segal representation to find the eigenvalues and eigenfunctions of the parabolic barrier in a straightforward way. The use of second‐order perturbation theory and the Bogoliubov–Tyablikov transformation enables us to obtain the Floquet shift by utilizing only the algebraic properties of these ladder operators. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
Potential energy surfaces of fluorinated benzene radical cations
Authors: Vysotsky Victor P. , Salnikov George E. , Shchegoleva Lyudmila N. 
Published: April 2004

AbstractAb initio ROHF, CASSCF, UMP2, and DFT/B3LYP calculations using the standard 6‐31G* basis set have been done to study potential energy surfaces (PESs) of selected fluorobenzene radical cations. The stationary PES points have been located, their types and interrelations have been established, and the PES sections have been constructed. The points of conical intersection of π terms have been determined at the ROHF and CASSCF levels of calculations. An opposite behavior of the intersection point at the increase of calculation level has been revealed for C6H5F+ and 1,3‐F2C6H cations, and for the 1,2,3‐F3C6H cation. In the first case, the intersection point has a tendency to shift to the structure of maximum energy and may disappear at a higher level of calculation. However, the intersection is retained in the case of 1,2,3‐F3C6H, which results in the pseudorotational structure of the PES. A low barrier for pseudorotation found for the 1,2,3‐trifluorobenzene radical cation points out the possibility of revealing the pseudo‐rotation in experimental ESR spectra. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
A kinetic stability study of MN (MBe, Mg, Ca, Sr, and Ba)
Authors: Zhao Jun Fang , Li Qian Shu 
Published: April 2004

AbstractThis work describes a structure and kinetic stability study of some complexes with the general formula MN, where M are the alkaline earth metal atoms, Be, Mg, Ca, Sr, and Ba. A complex (A) with two points of attachment to the N5 ring is the most energetically favored for all metals considered here. Except for Be, structure (B) containing a mono‐coordinated metal atom is a transition state corresponding to the metal atom transfer around the N5 ring. Pyramidal structure (C) is kinetically unstable with the low isomerization barrier height, ranging from 0.9 to 6.7 kcal/mol. The dissociation barrier heights for the lowest energy isomers (A) are predicted to be 1.2–18.7 kcal/mol (Be to Ba), indicating that kinetic stability increases from lighter to heavier metal atoms. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
Quantum dynamical manifolds: Pair states in high‐temperature superconductivity
Authors: Scofield D. F. , Collins T. C. 
Published: April 2004

AbstractThe formation of Dirac pair states is shown to be crucial to the formation of the superconductive state. The properties of these Dirac bipolaron states is studied using a quantum dynamical extension of Cartan's moving frame approach to differential geometry. The overall geometric method, called quantum dynamical manifold theory (QDMT), is used to obtain the Dirac quasiparticle pair states (cooperons and potential cooperons or Dirac polaron pairs) in a polarizable medium appropriate for high‐temperature superconductors (HTSCs). The matrix solutions of the equations describing the quantum dynamical manifold have a (flavor) symmetry also occurring in other closed‐shell systems. By independently coupling each Dirac electron to a polarizable background in a semiclassic approximation, and solving the resulting quantum dynamical manifold equations (QDMEs), there are found new, nonperturbative, analytic solutions to the polaron pair (bipolaron) problem. This enables us to show that these cooperon states are closed shells with su(2) Lie algebraic symmetry. These are used to describe the cooperon system above and below the superconduction critical temperature. It is shown how these Dirac polaron pairs can be correlated for electron–electron interactions via virtual exciton exchange and screened Coulomb repulsion and then used in a homogeneous Bethe–Salpeter equation approach to study the onset of superconductivity of polaronic superconductors involving pairs of Dirac polarons. The relation of these states to the formation of a Bose–Einstein condensation (BEC) is discussed. To numerically investigate the question of the existence of high‐temperature superconductivity mediated by the screened Coulomb and boson exchange of virtual excitons, a wave vector‐ and frequency‐dependent effective interaction, Veff(k, ω), between electron or hole polaron pairs in the electronic polaron model is used in lieu of a full pairing interaction, thereby simplifying the analysis of interacting pair states. We include the temperature dependence of the dielectric function, ε−1(k, ω, T), for many‐body systems of these quasiparticles. An effective mass method is employed to further simplify the computations. Analysis of the results shows that the attractive part of Veff for the electronic polaron model persists to high temperature. Further, polarons not participating in the superconductive state produce a measurable Fermi surface even in the presence of the bipolaron BEC. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
Intermolecular interaction in C60‐based electron donor–acceptor complexes
Authors: Sheka Elena F. 
Published: April 2004

AbstractQuantum chemical (QCh) testing of the donor–acceptor (D–A) properties of binary molecular complexes, related to the singlet state, is suggested as QCh calculations of both studied systems and their constituents, using the spin‐nondependent (RHF) and spin‐dependent (UHF) version of the exploited computational tool in common. The avoided crossing of intermolecular interaction terms of neutral molecules Eint(A0B0) and molecular ions Eint(A+B−) lays the foundation for the analysis. The dependence of D–A complex properties on the type of the ground state interaction term, space positions of its minimum, as well as interrelation of the corresponding energies, is discussed. The suggested approach has been applied to binary complexes C60 + X (XTAE, TDAE, DMMA, COANP, 2Li, Mg). © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
Prediction of reactive sites for the electropolymerization of p‐benzenesulfonic acid derivatives: Ab initio and experimental study
Authors: Nabais Catarina , Fartaria Rui P. S. , Silva Fernandes Fernando M. S. , Abrantes Luísa M. 
Published: April 2004

AbstractA theoretical study of the electronic structure of some p‐benzenesulfonic acid derivatives is carried out to explain the electrooxidation of these compounds, in particular the allyl ether p‐benzenesulfonic acid, sodium salt electrooxidation, and electrode surface modification observed during electrochemical studies. The effects of the alkyl side chain and of the aromatic ring during electrooxidation are considered using the UHF and B3LYP levels of theory. The changes in monomer structure after removal of an electron are explained by the nodal structure of the highest occupied molecular orbital (HOMO), α and β single occupied molecular orbitals (SOMO) and by their energies. Apart from frontier molecular orbital theory, charge reaction control, which is expected to occur at higher oxidation potentials, is also discussed. The calculations indicate that the unpaired electron spin distribution and atomic charge variation in the radical cation is very sensitive to the nature of the alkyl side chain. In fact, this distribution reflects the electronic structure of these monomers related to their oxidability. It is shown that the removal of an electron is carried out by two competing mechanisms. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
Bulk mineral flows and the sustainable development of the North West of England
Authors: McEvoy Darryn , Ravetz Joe , Handley John 
Published: April 2004

AbstractAlthough industrial economies depend on natural resources to fulfil fundamental societal needs and to improve quality of life, increasing exploitation of these resources is exerting increasing pressure on our planet's ecological integrity. This paper, focusing on construction minerals, establishes a mass balance framework for the chosen case study – the North West of England – and uses the results to examine the implications for the sustainability of the region. The authors contend that a better understanding of the regional flow of materials, and the impact of human activity on surrounding ecosystems, will help to underpin informed decision‐making. Copyright © 2004 John Wiley & Sons, Ltd and ERP Environment.
A prospective health impact assessment to progress the sustainable futures of a city: the case of Salford, UK
Authors: Douglas Calbert H. 
Published: April 2004

AbstractThis paper sets the discussion of sustainable development into the context of a city's sustainable futures by relating to the notions and contexts of community health and well‐being. The paper discusses aspects of research carried out to identify the potential and consequential health impacts that may arise from the Salford Health Investment for Tomorrow project and the Local Improvement Finance project. The project involved the redevelopment and provision of the new specialist acute hospital facilities at Salford Royal Hospitals Trust, in the City of Salford, UK and four primary care and social centres, representing substantial capital investments across the city. The research demonstrates sustainable development in application through the insights gained from the extensive range of positive and negative health outcomes that were predicted as likely to arise from the project. Copyright © 2004 John Wiley & Sons, Ltd and ERP Environment.
Bridging the unsustainability gap: a framework for sustainable development
Authors: Boron Stefan , Murray Keith 
Published: April 2004

AbstractCompany experience is that environmental constraints are throttling business progress. Pressures from legislation, insurance, finance and stakeholders, who all demand evidence of environmental excellence, are ever increasing. At the same time, the economic system is driving business in a predominantly unsustainable direction. In view of this dilemma, the need for a practical methodology enabling the full implementation of sustainable development into business cannot be overstated.Central to all this is a clear definition of what sustainable development means for industry in practice; how sustainable processing can be applied from first principles and the adoption of total sustainability as the ultimate goal.This paper aims to clarify the important issues involved in practical sustainable development and to assemble the elements of a practical methodology or toolkit, for the attainment of total sustainability in business. Copyright © 2004 John Wiley & Sons, Ltd and ERP Environment.
Sustainable development: a problem of environmental disruption now instead of intertemporal ethics
Authors: Ng Yew‐Kwang 
Published: April 2004

AbstractMost people regard sustainable development as essentially a matter of intertemporal ethics. This paper argues that the crux is excessive environmental disruption due to an inadequate account for the external costs on other people now, rather than due to inadequate concern for our grandchildren. Even with full concern, the excessive disruption will be virtually unchanged. This paper also argues that intertemporal impartial welfare maximization is the appropriate objective to pursue. This involves treating the welfare of future generations on a par with that of our own but with all welfare values appropriately weighted by the probability of their realization. Since the probability of non‐survival is cumulative, this acts like a discount rate, though justified on completely different grounds. This solves the paradoxes of non‐existence of a solution or incomplete rankings associated with choices involving an infinite time horizon without discounting.Sustainable development has been a hot topic for decades now. Most people regard it as essentially a matter of intertemporal ethics. This paper argues that the crux of the matter is excessive environmental disruption. With the proper control of environmental disruption, sustainable development will not be a problem in practice. Moreover, with or without proper control, impartial welfare maximization is sufficient to answer problems of sustainable development and intertemporal ethics at least at the conceptual level. Copyright © 2004 John Wiley & Sons, Ltd and ERP Environment.
A framework for adaptive execution in grids
Authors: Huedo Eduardo , Montero Ruben S. , Llorente Ignacio M. 
Published: April 2004

AbstractGrids offer a dramatic increase in the number of available processing and storing resources that can be delivered to applications. However, efficient job submission and management continue being far from accessible to ordinary scientists and engineers due to their dynamic and complex nature. This paper describes a new Globus based framework that allows an easier and more efficient execution of jobs in a ‘submit and forget’ fashion. The framework automatically performs the steps involved in job submission and also watches over its efficient execution. In order to obtain a reasonable degree of performance, job execution is adapted to dynamic resource conditions and application demands. Adaptation is achieved by supporting automatic application migration following performance degradation, ‘better’ resource discovery, requirement change, owner decision or remote resource failure. The framework is currently functional on any Grid testbed based on Globus because it does not require new system software to be installed in the resources. The paper also includes practical experiences of the behavior of our framework on the TRGP and UCM‐CAB testbeds. Copyright © 2004 John Wiley & Sons, Ltd.
A taxonomy of computer‐based simulations and its mapping to parallel and distributed systems simulation tools
Authors: Sulistio Anthony , Yeo Chee Shin , Buyya Rajkumar 
Published: April 2004

AbstractIn recent years, extensive research has been conducted in the area of simulation to model large complex systems and understand their behavior, especially in parallel and distributed systems. At the same time, a variety of design principles and approaches for computer‐based simulation have evolved. As a result, an increasing number of simulation tools have been designed and developed. Therefore, the aim of this paper is to develop a comprehensive taxonomy for design of computer‐based simulations, and apply this taxonomy to categorize and analyze various simulation tools for parallel and distributed systems. Copyright © 2004 John Wiley & Sons, Ltd.
UbiCrawler: a scalable fully distributed Web crawler
Authors: Boldi Paolo , Codenotti Bruno , Santini Massimo , Vigna Sebastiano 
Published: April 2004

AbstractWe report our experience in implementing UbiCrawler, a scalable distributed Web crawler, using the Java programming language. The main features of UbiCrawler are platform independence, linear scalability, graceful degradation in the presence of faults, a very effective assignment function (based on consistent hashing) for partitioning the domain to crawl, and more in general the complete decentralization of every task. The necessity of handling very large sets of data has highlighted some limitations of the Java APIs, which prompted the authors to partially reimplement them. Copyright © 2004 John Wiley & Sons, Ltd.
Optimization of differential display polymerase chain reaction as a bioindicator for the cladoceran Daphnia magna
Authors: Diener Lara C. , Schulte Patricia M. , Dixon D. George , Greenberg Bruce M. 
Published: April 2004

AbstractResearch on toxicant‐responsive genes is providing new and important bioindicators for environmental biologists. Identifying genes whose expression is modulated by toxicant exposure provides important clues into the mechanisms underlying toxicity. In addition, toxicant‐responsive genes can be developed as molecular end points that are likely to be sensitive tools for environmental assessment. Differential display polymerase chain reaction (ddPCR) is a useful approach for screening and analyzing the expression of genes. A ddPCR protocol was optimized to investigate gene expression in the cladoceran Daphnia magna. The modified protocol requires submicrogram quantities of total RNA (from <10 animals) and utilizes a sensitive fluorescent tagging system. By reverse‐transcribing total RNA with arbitrary 18‐nucleotide primers and PCR‐amplifying the cDNA using the same arbitrary primers under low‐stringency conditions, reproducible and consistent ddPCR profiles were generated. Minimal variability was introduced by reaction differences or biological variability. A trial stress (starvation) was found to generate modest differences in the ddPCR profiles. This technique promises to significantly advance knowledge regarding gene expression during toxicant insult. Furthermore, this represents the first step in the development of a novel gene fingerprinting technique that can be applied to any compound and organism of interest. © 2004 Wiley Periodicals, Inc. Environ Toxicol 19: 179–190, 2004.
Estrogenicity of municipal effluents assessed in vivo and in vitro
Authors: Nakari Tarja 
Published: April 2004

AbstractThe estrogenic potency of municipal sewage treatment plant effluents was studied by comparing in vitro and in vivo test methods. The egg yolk protein precursor vitellogenin was used as a biological indicator of estrogenicity. The in vitro screening technique, based on the synthesis and secretion of vitellogenin from isolated rainbow trout liver cells and performed in the presence of estrogenic effluents, produced a dose–response curve. Three weeks' exposure of juvenile rainbow trout to undiluted estrogenic effluents caused a very pronounced increase in their plasma vitellogenin concentration. The response was very specific, because no effect was observed in the control fish. Moreover, the multigeneration test of zebrafish provided clear evidence of the estrogenicity of one of the effluents. The sex ratio of the offspring generations was changed to favor females. Also, the diluted effluent was sufficient to induce vitellogenin production in the exposed zebrafish males. The effective concentrations of the effluents that were tested were lower in the in vitro screening test than in the zebrafish multigeneration test. Based on the results of this study, the in vitro screening approach seems to be as least as sensitive as the in vivo approach to mixed effluents. Thus, using the in vitro approach affords advantages of both practicality and sensitivity for an initial screening of effluents for estrogenicity, but to ascertain significant effects, using the multigeneration in vivo test is recommended. © 2004 Wiley Periodicals, Inc. Environ Toxicol 19: 207–215, 2004.