bluuebunny/crossref_metadata_2025_split huggingface dataset:
MoCalc: A new graphical user interface for molecular calculations
Authors: Depizzol Daniela Bertolini , Paiva Marcia Helena Moreira , Dos Santos Thiago Oliveira , Gaudio Anderson Coser 
Published: December 2004

AbstractA new computer program called MoCalc (Molecular Calculations) has been designed to help the computational chemistry practitioner in the task of performing and analyzing molecular calculations. MoCalc is a graphical user interface for the MO calculation programs Gamess and Mopac, and uses Rasmol and Babel for molecule display and file conversion, respectively. In its initial version, MoCalc can execute the following operations: (a) create and handle Gamess and Mopac input files; (b) import any kind of molecular geometry supported by Babel and paste it as Cartesian, internal, or Gaussian‐type coordinates on the input file; (c) convert Gamess and Mopac output files to inputs of both programs; (d) edit and validate the keywords that control the Gamess and Mopac calculation procedure; (e) display the input (Mopac) and output (Gamess and Mopac) molecular geometries; (f) run single or multiple (batch) calculations, either interactively or in background; (g) automatically open the output files as soon as the calculation finishes; (h) extract results from the output files, such as energy, charges, dipole, population analysis, wave function, bond orders, and valence analysis, and display them in spreadsheets; (i) calculate reactivity indices derived from the frontier orbital theory and the root‐mean‐square (rms) deviation of input and output geometries. All the results generated by MoCalc can be promptly transferred to text editors and electronic spreadsheets, which facilitate a detailed subsequent analysis and the publication of the results. MoCalc can also perform graphical and numerical comparative analysis of the some results when more than one output file is loaded. The program was coded in Visual Basic and runs in Windows 95/98/NT4/ME/2000/XP environments. © 2004 Wiley Periodicals, Inc. J Comput Chem 26: 142–144, 2005
Incorporating the effect of ionic strength in free energy calculations using explicit ions
Authors: Donnini Serena , Mark Alan E. , Juffer André H. , Villa Alessandra 
Published: December 2004

AbstractThe incorporation of explicit ions to mimic the effect of ionic strength or to neutralize the overall charge on a system in free energy calculations using molecular dynamics simulations is investigated. The difference in the free energy of hydration between two triosephosphate isomerase inhibitors calculated at five different ion concentrations is used as an example. We show that the free energy difference can be highly sensitive to the presence of explicit ions even in cases where the mutation itself does not involve a change in the overall charge. The effect is most significant if the molecule carries a net charge close to the site mutated. Furthermore, it is shown that the introduction of a small number of ions can lead to very severe sampling problems suggesting that in practical calculations convergence can best be achieved by incorporating either no counterions or by simulating at high ionic strength to ensure sufficient sampling of the ion distribution. © 2004 Wiley Periodicals, Inc. J Comput Chem 26: 115–122, 2005
Influence of C18 long chain fatty acids on butyrate degradation by a mixed culture
Authors: Mykhaylovin Oleksandr , Roy Jennifer M , Jing Nin , Lalman Jerald A 
Published: December 2004

AbstractButyrate degradation in the presence of C18 long chain fatty acids (LCFAs) was examined under anaerobic conditions at 21 °C. Butyrate degradation rates were a function of linoleic acid (LA) and oleic acid (OA) concentration but independent of the amount of stearic acid (SA) added. Within 2–4 h, butyrate reached undetectable levels in the control cultures. However, in cultures fed with LA, butyrate was removed within between 12 and 25 h and within 2–12 h for cultures inoculated with OA or SA. Propionate was detected in cultures fed with 50 mg dm−3 LA and in cultures inoculated with OA and SA. LA exerted a greater inhibitory effect on butyrate‐degrading organisms than OA and SA with longer removal times observed in cultures fed with LA. The propionate and acetate removal times and quantity produced were not related to the type and concentration of LCFA. Copyright © 2004 Society of Chemical Industry
Increased utility in the CNS of a powerful neuron‐specific tetracycline‐regulatable adenoviral system developed using a post‐transcriptional enhancer
Authors: Lee Youn‐Bok , Cosgrave A. Siobhan , Glover Colin P. J. , Bienemann Alison , Heywood Darren , Hobson Russell J. , Uney James B. 
Published: December 2004

AbstractBackgroundIn previous studies we have found that the tetracycline (Tet)‐regulatable system functions best in recombinant adenoviral (Ad) vectors when the Tet transactivators and the Tet‐regulatable element (TRE) are incorporated into separate viral vectors. However, such a dual vector system is disadvantaged by the need to use relatively high titres that may elicit an immune response. Therefore, to develop a system that could be used at low titres while mediating strong, tightly regulatable gene expression in the central nervous system (CNS), we incorporated the woodchuck hepatitis virus post‐transcriptional enhancer (WPRE) into a neuron‐specific Tet‐regulatable Ad system.MethodsThe WPRE was incorporated into Ad vectors encoding the Tet‐Off (tTA) transactivator driven by the synapsin‐1 and CMV promoters and encoding the TRE driving EGFP expression (TRE)‐EGFP.ResultsThe addition of the WPRE to the neuron‐specific Tet‐regulatable system mediated a greater than three‐fold increase in transgene expression in primary hippocampal neurons with no loss of gene regulation. The results also showed that the addition of the WPRE enhanced transgene expression in the CNS without the loss of neuron specificity and without affecting the ability to regulate transgene expression.ConclusionsWe have further developed a tetracycline‐regulatable neuron‐specific expression system such that it can now be used at low titres with no loss of transgene expression or ability to regulate transgene expression. It should therefore be of significant value to studies investigating neuronal gene function and to those seeking to develop effective neuronal gene therapy strategies. Copyright © 2004 John Wiley & Sons, Ltd.
Block Copolymers of Vinyl Ethers as Thermo‐Responsive Colloidal Stabilizers of Organic Pigments in Aqueous Media
Authors: Bulychev Nikolay A. , Arutunov Igor A. , Zubov Vitali P. , Verdonck Beatrice , Zhang Tianzhu , Goethals Eric J. , Du Prez Filip E. 
Published: December 2004

AbstractSummary: The colloidal stability of the aqueous dispersions of hydrophobic organic pigments, CuPc and carbon black, stabilized by a wide range of polymer structures based on alkyl vinyl ethers was studied. It was shown that, unlike the homopolymers and the random copolymers, the amphiphilic AB, ABA and BAB block copolymers of MVE with IBVE or ODVE show stabilizing activities that depend on their hydrophilic/hydrophobic balance and polymer architecture. After optimization, the colloidal stabilization is competitive with commercial PEO‐PPO block copolymers (Pluronic®). It was found that the sedimentation of the dispersions was much faster at a higher temperature, above the LCST of the PMVE‐blocks. The loss of the stabilizing activity of the block copolymers correlates with an increase of the hydrophobicity of the treated pigment surface. These properties enable the creation of colloidal dispersions with stabilities that can be tuned as a function of temperature.Poly(methyl vinyl ether) ABA and BAB block copolymers as colloidal stabilizers of organic pigments.magnified imagePoly(methyl vinyl ether) ABA and BAB block copolymers as colloidal stabilizers of organic pigments.
Interactions Between Polymer Brushes: Varying the Number of End‐Attaching Groups
Authors: Dunlop Iain E. , Briscoe Wuge H. , Titmuss Simon , Sakellariou Giorgos , Hadjichristidis Nikos , Klein Jacob 
Published: December 2004

AbstractSummary: We use a surface force balance (SFB) to study the normal interactions between polymer brushes, which are self‐assembled from solution. They consist of polystyrene (PS) chains in toluene (neutral chains in a good solvent) anchored on the interacting mica surfaces via sulfozwitterionic end groups. The properties of the brush depend on the length, N, of the chain, and the energy, αkBT, with which the end group adsorbs on the surface. In contrast to earlier studies where N was varied, we attempt to vary the sticking energy by using polymer chains with one, two, and three zwitterions attached to their ends. We use the theory of Alexander and de Gennes to predict how the normal force profile should vary with α and N, finding, for example, that the brush height L0 obeys $L_0 = a \cdot N^{3/5} \cdot \alpha ^{2/5}$. Surprisingly, our measurements show that the grafting density does not vary significantly between polymers with 1, 2, and 3 end groups. This could be attributed to dipole‐dipole interactions between the zwitterions themselves. It is also possible that the effect could be kinetic: that the brush is unable to reach its equilibrium state because successive polymer chains are hindered from attaching to the surface by those already in the brush. Measurements on longer time scales will be necessary to determine whether kinetic effects are important.
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Tunable Microcellular Morphologies from Poly(ferrocenylsilane) Ceramic Precursors Foamed in Supercritical CO2
Authors: Frankowski David J. , Fournier‐Bidoz Sébastien , Manners Ian , Ozin Geoffrey A. , Khan Saad A. , Spontak Richard J. 
Published: December 2004

AbstractSummary:Poly(ferrocenylmethylphenylsilane) (PFMPS) and poly[ferrocenylmethyl(phenylacetylido)silane] (PFMPAS) homopolymers are organometallic polymers that can serve as precursors to magnetically‐active ceramics. In this work, PFMPS and PFMPAS films ranging in thickness from 30 to 220 μm have been exposed to scCO2over a broad range of saturation pressures, temperatures and times to produce surface‐constrained microcellular polymeric foams. Electron microscopy identifies viable foaming windows and reveals that foams with submicron cell sizes can be generated by judicious selection of exposure conditions. Cell shape anisotropy can likewise be varied from being nearly spherical to vertically elongated. Curvature in the films and non‐negligible surface roughness create paths that facilitate CO2diffusion, resulting in the formation of “V‐directional” cells oriented at approximately 30° to the film surface. The development of bimodal cell size distributions is attributed to temperature variation during depressurization and/or stepwise homogeneous and heterogeneous nucleation. These results are prerequisite for the production of magnetically‐active porous ceramics from pyrolyzed PFS foams.SEM image of a PFMPS foam generated in scCO2illustrating considerable cell anisotropy: the cells are tilted with respect to the film surface.magnified imageSEM image of a PFMPS foam generated in scCO2illustrating considerable cell anisotropy: the cells are tilted with respect to the film surface.
Interrater agreement in the assessment of motor manifestations of Huntington's disease
Authors: Hogarth Penelope , Kayson Elise , Kieburtz Karl , Marder Karen , Oakes David , Rosas Diana , Shoulson Ira , Wexler Nancy S. , Young Anne B. , Zhao Hongwei ,   the United States–Venezuela Huntington's Disease Collaborative Research Group,   the Huntington Study Group
Published: December 2004

AbstractWith prospects improving for experimental therapeutics aimed at postponing the onset of illness in preclinical carriers of the Huntington's disease (HD) gene, we assessed agreement among experienced clinicians with respect to the motor manifestations of HD, a relevant outcome measure for preventive trials in this population. Seventy‐five clinicians experienced in the evaluation of patients with early HD and six non‐clinicians were shown a videotape compiled from the film archives of the United States–Venezuela Collaborative HD Research Project. Observers were asked to rate a 2–3‐minute segment of the motor examination for each of 17 at‐risk subjects. The rating scale ranged from 0 (normal) to 4 (unequivocal extrapyramidal movement disorder characteristic of HD). As measured by a weighted κ statistic, there was substantial agreement among the 75 clinicians in the judgment of unequivocal motor abnormalities comparing scale ratings of 4 with ratings that were not 4 (weighted κ = 0.67; standard error (SE) = 0.09). Agreement among the non‐clinicians was only fair (weighted κ = 0.28; SE = 0.10). Even under the artificial conditions of a videotape study, experienced clinicians show substantial agreement about the signs that constitute the motor manifestations of illness in subjects at risk for HD. We expect these findings to translate to a similar level of interobserver agreement in the clinical trial setting involving experienced investigators examining live patients. © 2005 Movement Disorder Society
Trigeminally induced startle in children with hyperekplexia
Authors: Oguro Katsuhiko , Hirano Keiko , Aiba Hideo 
Published: December 2004

AbstractTo determine the physiological features of startle reactions in children with hereditary hyperekplexia, motor responses to auditory and trigeminal stimulation were investigated in 2 patients and 3 control subjects by means of multiple surface electromyographic recordings. The pattern of motor activation in auditory startle was similar in the two groups, although the responses in the patients were increased in terms of the extent of the responses. In the patients, nose taps elicited two separate responses in various muscles. The initial, short‐latency response was often elicited in all the muscles examined. This reflex was similar to the R1 component of the electrical blink reflex. In addition, the early reflex was immediately followed by the second response, which also appeared widely and was similar to R2 of the blink reflex. Taps on the supraorbital nerve elicited multiple startle patterns consisting of these two responses, although generalization was infrequent. In the control subjects, these responses were elicited in a few muscles. In the hyperekplectic children, both the early and second responses to trigeminal stimulation were increased, in addition to the audiogenic reflex. It was suggested that enhancement of these responses occurred due to hyperexcitability in the brainstem reticular formation in our patients. © 2004 Movement Disorder Society
Optimal power control in a wireless network using a model with stochastic link coefficients
Authors: Heikkinen T. , Prékopa A. 
Published: December 2004

AbstractThis paper addresses optimal power allocation in a wireless communication network under uncertainty. The paper introduces a framework for optimal transmit power allocation in a wireless network where both the useful and interference coefficients are random. The new approach to power control is based on a stochastic programming formulation with probabilisticSIRconstraints. This allows to state the power allocation problem as a convex optimization problem assuming normally or log‐normally distributed communication link coefficients. Numerical examples illustrate the performance of the optimal stochastic power allocation. A distributed algorithm for the decentralized solution of the stochastic power allocation problem is discussed. © 2004 Wiley Periodicals, Inc. Naval Research Logistics, 2005
On the minimum number of wavelengths in multicast trees in WDM networks
Authors: Wan Yingyu , Liang Weifa 
Published: December 2004

AbstractWe consider the problem of minimizing the number of wavelengths needed to connect a given multicast set in a multihop WDM optical network. This problem was introduced and studied by Li et al. (Networks, 35(4), 260–265, 2000) who showed that it is NP‐complete. They also presented an approximation algorithm for which they claimed an approximation ratio ofc(1 + 2 log Δ), wherecis the maximum number of connected components in the subgraph induced by any wavelength and Δ is the maximum number of nodes in any connected component induced by any wavelength. In this article we present an example demonstrating that their claim cannot be correct—the approximation ratio is Ω(n), even though the subgraph induced by every wavelength is connected, wherenis the number of nodes in the network. In fact, we show that the problem cannot be approximated withinO(2) unlessNP⊆DTIME(npoly log n) for any constant ε > 0, wheremis the number of edges in the network. We complement this hardness result by presenting a polynomial–time algorithm with an approximation ratio of (1 + ln 3 + 2 log Δ) when the subgraph induced by every wavelength is connected, and an approximation ratio of$O(\sqrt{(n \, {\rm log} \, \Delta)/{\rm opt})}$in the general case, whereoptis the number of wavelengths used in an optimal solution and 1 ≤opt≤n− 1. © 2004 Wiley Periodicals, Inc. NETWORKS, Vol. 45(1), 42–48 2005
Optimization of double‐layer absorbers on constrained sound absorption system by using genetic algorithm
Authors: Chang Ying‐Chun , Yeh Long‐Jyi , Chiu Min‐Chie 
Published: December 2004

AbstractAs investigated by the Occupational Safety and Health Act (OSHA) in 1970, noise is highly responsible for the psychological and physiological ills to workers. Therefore, the noise control for an enclosed system with high echo effect becomes essential. Besides, the thickness of adopted sound absorber is occasionally constrained for maintenance, the interest in minimizing the noise under space constraint is then arising. In this paper, the shape optimization of double‐layer absorber together with genetic algorithm (GA) is presented. Before optimization, one example is tested and compared with the experimental data for accuracy check of mathematical model. Thereafter, a simple optimal program in dealing with pure tone noise of 350 Hz has been pre‐run to verify the correctness of genetic algorithm before the design in full band noise being performed. Results show that both the accuracy of mathematical model and the correctness of GA method are acceptable. Consequently, this study may provide a novel scheme with GA in solving the shape optimization of sound absorber on the constrained sound absorption system. Copyright © 2004 John Wiley & Sons, Ltd.
Design of a composite beam using the failure probability‐safety factor method
Authors: Castillo E. , Mínguez R. , Ruiz‐Terán A. , Fernández‐Canteli A. 
Published: December 2004

AbstractThe paper shows the practical importance of the failure probability‐safety factor method for designing engineering works. The method provides an automatic design tool by optimizing an objective function subject to the standard geometric and code constraints, and two more sets of constraints, that guarantee some given safety factors and failure probability bounds, associated with a given set of failure modes. Since a direct solution of the optimization problem is not possible, the method proceeds as a sequence of three steps: (a) an optimal classical design, based on given safety factors, is done, (b) failure probabilities or bounds of all failure modes are calculated, and (c) safety factors bounds are adjusted. This implies a double safety check that leads to safer structures and designs less prone to wrong or unrealistic probability assumptions, and to excessively small (unsafe) or large (costly) safety factors. Finally, the actual global or combined probabilities of the different failure modes and their correlation are calculated using a Monte Carlo simulation. In addition, a sensitivity analysis is performed. To this end, the optimization problems are transformed into another equivalent ones, in which the data parameters are converted into artificial variables. In this way, some variables of the dual associated problems become the desired sensitivities. The method is illustrated by its application to the design of a composite beam. Copyright 2004 © John Wiley & Sons, Ltd.
Limiting aspects of contracting out in transitional countries: the case of Estonian prisons
Authors: Lember Veiko 
Published: December 2004

AbstractEstonia, being one of the most diligent students of the neo‐liberal economic paradigm among the Central and Eastern European transitional countries, has declared that private organisations should be given the chance to operate public prisons. This article argues that in spite of the promising perspective of this idea, the transitional context mixed with the complex nature of incarceration services, sets serious limits for a successful application of the initiative. After identifying four key sources of limiting factors of contracting out, which concern political, legal, administrative and economic aspects, the article gives a brief overview of the development of the Estonian public administration and prison system. It is argued that although no political limits could be identified, there exists some legal and most importantly administrative and economic limits for contracting out prisons in Estonia. There is a need to understand that due to problems inherent in transitional countries such as a low administrative capacity and underdeveloped markets, the implementation of contracting out in cases of complex public services does not solve but transfer the essence of the problems. Copyright © 2004 John Wiley & Sons, Ltd.
Accounting and accountability: recent developments in government financial information systems
Authors: Torres Lourdes 
Published: December 2004

AbstractIn developed countries, governmental accounting is considered as an integral part and a successful aspect of public sector reforms. In developing countries, besides being a tool for government financial management modernisation, accounting is regarded as a weapon against fraud and waste in government. The aim of this article is to compare, taking the IPSAS No.1 as a benchmark, the information content of the financial statements submitted by the central governments of Anglo‐Saxon, Nordic, European Continental and Mercosur zone countries. The results give us a point of reference as to where the central governmental accounting of each country studied lies in the ‘spectrum’ from cash to full accrual accounting and to what extent the IPSASs are able to fit into diverse public administration styles in order to improve the transparency, accountability and reliability of the financial information disclosed. Copyright © 2004 John Wiley & Sons, Ltd.
The transformation of the postal services of Trinidad and Tobago
Authors: Baptiste Roland G. 
Published: December 2004

AbstractThis study examines the change management aspect of the corporatisation of the Trinidad and Tobago Post Office. Interviews were conducted with key actors and the major unclassified documents were examined. An analysis of the sequence of events revealed a model of change management, but there is no evidence that the actors in the process explicitly developed it. Its competent application may explain the low level of opposition to the corporatisation of the Post Office and its success to this point. It is suggested that the model may be used to guide researchers and administrators in the future. Copyright © 2004 John Wiley & Sons, Ltd.