bluuebunny/crossref_metadata_2025_split huggingface dataset:
Chemical structures from the analysis of domain‐averaged fermi holes. Nature of the MnMn bond in bis(pentacarbonylmanganese)
Authors: Ponec Robert , Yuzhakov Gleb , Sundberg Markku R. 
Published: February 2005

AbstractBecause of conflicting and contradictory classification based on traditional AIM characteristics, the nature of the MnMn bond has been and still is the subject of continuing discussions. To overcome the existing inconsistencies in the interpretation of the nature of this bond, the bonding in Mn2(CO)10 has been analyzed and discussed in terms of new recently proposed methodology known as the analysis of domain‐averaged Fermi holes. It has been shown that this analysis is able to reconcile the conflicting conclusions of earlier AIM‐based studies with traditional anticipations based on simple electron counting rules. According to Fermi hole analysis, the MnMn bond has the character of the more or less ordinary covalent single σ bond, but the analysis also brings clear evidence in favor of Mn · · · (CO) intramolecular interactions between the metal atom and the ligands bonded to the other metal atom. These interactions could be responsible for the observed decrease of electron density at the bond critical point detected in AIM studies. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 447–454, 2005
Short‐time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between CN and C4H6
Authors: Tamaoki Mari , Yamauchi Yusuke , Nakai Hiromi 
Published: February 2005

AbstractCollision reactions between cyano radical (CN) and dimethylacetylene (C4H6) are thought to occur in the atmosphere of Saturn's moon Titan. However, it is difficult to reproduce reactions occurring in unique environments to study their dynamical processes. In this study, collision reactions between CN and C4H6 were investigated using ab initio molecular dynamics (AIMD) simulations. The simulation results were categorized into three kinds: nonreactive collision, incorporation, and substitution. Short‐time Fourier transform analysis of velocity autocorrelation functions obtained by the AIMD simulations, which has been recently developed by our research group, was performed to examine the nonequilibrium condition of the vibrational states. Spectrograms, which correspond to the time evolution of power spectra, clarify the relationship between the three reaction channels and the dynamical changes of the vibrational states. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 436–442, 2005
Influence of age after pruning on the levels of flavanols and other bioconstituents in tea (Camellia sinensis)
Authors: Thomas Jibu , Saravanan Marimuthu , Raj Kumar Rajagopal , Pius Parekatil Kurian 
Published: January 2005

AbstractThe influence of age after pruning on the biochemical constituents such as catechin fractions, the key enzyme phenylalanine ammonia lyase (PAL) and other compounds which contribute to black tea quality as well as root carbohydrates was investigated. Analyses were done consecutively for 4 years after pruning. The concentration of total catechins was found to be highest in the ‘Cambod’ cultivar UPASI‐17, followed by UPASI‐3 and UPASI‐9 representing ‘Assam’ and ‘China’ jats respectively, under prevailing conditions. A concomitant increase in total catechin content was found up to 3 years followed by a decrease in the fourth year of the pruning cycle, irrespective of the cultivar. PAL, the precursor of catechin biosynthesis, also increased up to 3 years and showed a sharp decrease thereafter. On the other hand, the root carbohydrate reserve and the caffeine content of tea leaves increased steadily up to the fourth year. All the genotypes studied showed the same trend. However, variability in catechin contents was prominent in different clones. Copyright © 2005 Society of Chemical Industry
Cell wall phenolics of white and green asparagus
Authors: Rodríguez Rocío , Jaramillo Sara , Guillén Rafael , Jiménez Ana , Fernández‐Bolaños Juan , Heredia Antonia 
Published: January 2005

AbstractCinnamic acids influence physical and textural attributes of plant foods as they play an important role in lignification and cross‐linking of cell‐wall polymers. Several trans‐cinnamic acids have been detected in asparagus cell wall (CW), and, of these, amounts of ferulic acid (FA) and its dehydrodimers have been found to increase significantly during post‐harvest storage. The distribution of these compounds along the different sections of white and green spears, as well as their modifications during postharvest storage, has been investigated. It has been observed that the cell walls from the apical, middle and lower sections of the green spears contain equivalent amounts of FA derivatives (about 400 µg g−1 CW), while these compounds are mainly located in the middle (681 µg g−1 CW) and lower section (975 µg g−1 CW) of the white ones. During asparagus post‐harvest storage a general increase of FA monomers and dimers took place that affected every section of both green and white spears. Major changes occurred in the middle and lower sections of the white asparagus, where the amounts of ferulic derivatives increased to 1700 and 1678 µg g−1 CW after storage. A similar but less pronounced trend was observed for the green spears. Copyright © 2005 Society of Chemical Industry
Fruit load or fruit position alters response to temperature and subsequently cherry tomato quality
Authors: Gautier Hélène , Rocci Aline , Buret Michel , Grasselly Dominique , Causse Mathilde 
Published: January 2005

AbstractChanges in fruit–source ratio during the growth and maturation of cherry tomato fruits were studied in combination with increased fruit temperature. Six treatments were compared: the presence or absence of local heating combined with different fruit origins (7P, fruit from trusses pruned to seven flowers; 14P, proximal fruits; 14D, distal fruits from trusses pruned to 14 flowers). 7P were less sensitive to heating whereas 14P and 14D showed greater reduction in water and dry matter (DM) content. Distal fruits had the lowest structural DM (sDM), which could be due to a lower fruit cell number. Heating further decreased the sDM, so that fruit sink size was the lowest for distal fruits subjected to heating. Under low competition (7P), heating had a beneficial effect on sugar and lycopene content, whereas acids, β‐carotene and vitamin C content were reduced. Under high competition (14P, 14D), heating increased the ratio sDM–DM. This was mainly due to the reduced content of sugars and acids, but also to the reduced accumulation of secondary metabolites such as vitamin C, β‐carotene and lycopene. This study underlines the interactions between fruit temperature and the fruit–source ratio and the consequences for fruit composition and nutritional quality. Copyright © 2005 Society of Chemical Industry
Effect of hot air treatments on senescence and quality parameters of harvested broccoli (Brassica oleracea L var Italica) heads
Authors: Costa María L , Civello Pedro M , Chaves Alicia R , Martínez Gustavo A 
Published: February 2005

AbstractTreatments with hot air were applied to broccoli (Brassica oleracea L) florets to investigate the effect on several quality and senescence parameters. To select the optimum treatment, florets were treated with different combinations of time/temperature ranging from 1 to 3 h and 37 to 50 °C and then placed in darkness at 20 °C. Most treatments delayed yellowing and loss of chlorophylls, except those performed at 37 °C, which accelerated senescence. Treatment at 48 °C for 3 h caused the highest delay in chlorophyll loss and was chosen to analyse its effect on quality and senescence. Non‐treated florets showed yellowing and reduced their chlorophyll content during storage. Heat treatment delayed the onset of chlorophyll catabolism by 1 day and slowed down the rate of degradation. Treated florets also showed lower losses of total sugars and proteins and an inhibition of protein solubilisation. Control heads showed an increment in CO2 production, which was not detected in heat‐treated florets. Total antioxidants decreased and thiobarbituric acid‐reactive substances (TBARS) increased during storage. The treatment delayed the decrease in antioxidant content and inhibited the increment in TBARS. In conclusion, treatment at 48 °C for 3 h delayed broccoli senescence at 20 °C and contributed to maintaining an overall better quality of the product. Copyright © 2005 Society of Chemical Industry
Improvement in intestinal function and health by the peel fibre derived from Citrus sinensis L cv Liucheng
Authors: Chau Chi‐Fai , Sheu Fuu , Huang Ya‐Ling , Su Li‐Hung 
Published: February 2005

AbstractThe water‐insoluble fibre‐rich fraction (WIFF) was isolated from the peel of Citrus sinensis L cv Liucheng in an economical way. The influences of a WIFF‐containing diet on the intestinal function and health in hamsters were investigated and compared with those of cellulose‐added and fibre‐free diets. Our results showed that the inclusion of WIFF in a fibre‐free diet might result in some significant improvements in serum, intestinal, caecal and faecal parameters, such as elevated serum alkaline phosphatase activity (127%), increased intestinal maltase and sucrase activities (180 and 164% respectively), decreased caecal pH (6.30), reduced caecal and faecal ammonia contents (by 25.4 and 34.1% respectively) and decreased activities of faecal β‐D‐glucosidase (by 48.1%), β‐D‐glucuronidase (by 52.9%) and urease (by 81.5%). These results suggested that the incorporation of WIFF in the diet at a level of 50 g kg−1 might exert a favourable effect on intestinal function and health. Accordingly, WIFF could be exploited as a potential functional ingredient in human diets and also offer industries an opportunity to develop new formulations of fibre‐rich functional foods. Copyright © 2005 Society of Chemical Industry
Selected properties of native or modified maize starch/soy protein mixtures extruded at varying screw speed
Authors: Seker Mahmut 
Published: February 2005

AbstractMixtures of soy protein isolate and native or modified (crosslinked) maize starch were extruded in a twin‐screw extruder at screw speeds of 80, 120 and 160 rpm and a moisture content of 250 g kg−1 (dry basis). Increasing screw speed did not affect the specific mechanical energy and water solubility and absorption indices but did affect the sectional expansion index and bulk density, as the flow rate of the feed was not held constant during extrusion. The sectional expansion indices of modified starch/soy protein mixtures were higher than those of native starch/soy protein mixtures, suggesting an effect of feed material in addition to phase transition on the expansion of extrudates containing soybean. Since the bulk densities of modified starch/soy protein mixtures were lower than those of native starch/soy protein mixtures, it appears that bulk densities of extrudates containing high percentages of soy protein can be reduced by the presence of crosslinked starch in the feed. Copyright © 2005 Society of Chemical Industry
An explanation for the combined effect of xylanase–glucose oxidase in dough systems
Authors: Primo‐Martín Cristina , Wang Mingwei , Lichtendonk Wim J , Plijter Johan J , Hamer Robert J 
Published: February 2005

AbstractIn the bakery industry, glucose oxidase is usually used in combination with xylanase. Although many theories exist on the mechanism of action of each enzyme, the positive effect of combining the two is as yet unexplained. In this paper we studied a possible basis for this synergy by focusing on the involvement of arabinoxylans. Water‐extractable arabinoxylans and water‐unextractable solids were studied in dough with or without glucose oxidase. Addition of glucose oxidase led to a stiffer and less extensible dough. Addition of arabinoxylans caused a further decrease in dough extensibility. Addition of xylanase could correct for this decrease. The role of arabinoxylans was further investigated by studying modified water‐extractable arabinoxylans and the effect of agents affecting arabinoxylan crosslinking (ferulic acid). Water‐extractable arabinoxylan was modified with xylanase to generate a low‐molecular‐weight fraction (WEAXXYL). Alternatively, it was modified with NaOH to prepare a fraction with a decreased ferulic acid content (WEAXOH). Addition of modified arabinoxylans diminished the effect of glucose oxidase. Glutenin macropolymer and water‐extractable arabinoxylan viscosity experiments were performed to obtain further detail on the role of arabinoxylans (AX). These results give rise to a new theory explaining the contribution of xylanase in its synergy with glucose oxidase. In this theory glucose oxidase not only catalyses the formation of protein disulfide bonds, but also of AX‐AX crosslinks. The latter negatively affect bread quality. Xylanase corrects for this latter effect by cleaving arabinoxylan complexes and generating small ferulic acid‐containing arabinoxylan fragments interfering with the crosslinking of high‐molecular weight arabinoxylans. Copyright © 2005 Society of Chemical Industry
Water shortage, deforestation and development: South Africa's working for water programme
Authors: Binns J. A. , Illgner P. M. , Nel E. L. 
Published: January 2005

AbstractIn the post‐apartheid era, South Africa is experiencing a serious water supply crisis as demand increases from both rural areas and rapidly growing towns and cities. New dams and water transfer schemes are being constructed, but they are both controversial and unlikely to fully satisfy demand. Alien species of trees and plants have invaded many parts of the country, taking over land from indigenous species. These alien species consume much more water than the indigenous vegetation, as well as threatening biodiversity and constituting a significant fire hazard. The Working for Water Programme, established in 1995, and working in partnership with local communities, aims to clear invasive alien species and thus increase water supply. The programme is examined in terms of its impact on environment and the livelihoods of predominantly poor rural communities. Questions are raised about the future sustainability of the programme. Copyright © 2001 John Wiley & Sons, Ltd.
The impact of privatization and regulation on the water and sewerage industry in England and Wales: a translog cost function model
Authors: Saal David S , Parker David 
Published: January 2005

AbstractAfter the ten Regional Water Authorities (RWAs) of England and Wales were privatized in November 1989, the successor Water and Sewerage Companies (WASCs) faced a new regulatory regime that was designed to promote economic efficiency while simultaneously improving drinking water and environmental quality. As legally mandated quality improvements necessitated a costly capital investment programme, the industry's economic regulator, the Office of Water Services (Ofwat), implemented a retail price index (RPI)+Kpricing system, which was designed to compensate the WASCs for their capital investment programme while also encouraging gains in economic efficiency. In order to analyse jointly the impact of privatization, as well as the impact of increasingly stringent economic and environmental regulation on the WASCs' economic performance, this paper estimates a translog multiple output cost function model for the period 1985–1999. Given the significant costs associated with water quality improvements, the model is augmented to include the impact of drinking water quality and environmental quality on total costs. The model is then employed to determine the extent of scale and scope economies in the water and sewerage industry, as well as the impact of privatization and economic regulation on economic efficiency. Copyright © 2000 John Wiley & Sons, Ltd.
Government intervention in the economy: a comparative analysis of Singapore and Hong Kong
Authors: Lam Newman M. K. 
Published: January 2005

AbstractSingapore and Hong Kong are very different and yet very similar in many respects. A study of their current profiles and historical development indicates that the two have achieved comparable economic successes through different development strategies. After World War II, Singapore gained political independence while Hong Kong achieved economic restructuring. The Singapore government adopted an interventionist approach to develop its economy, while the Hong Kong government followed the laissez‐faire principle. However, as the two were maturing socially and economically in the last few decades, both governments found the necessity to adopt a hybrid strategy of mixing economic interventions with the free‐market approach. An examination of public finance and economic policies since the onset of the Asian economic turmoil shows that the two have become increasingly similar in their economic approaches, with heavy emphasis on stabilizing the economy and stimulating business activities through government initiatives. Based on their projected economic, social and political development, the Hong Kong government is expected to become more interventionist while its Singapore counterpart is expected to go in the opposite direction. The economic development strategies of the two governments, coming from two extremes, will become more alike in the foreseeable future, for reasons of political feasibility in the former. Copyright © 2000 John Wiley & Sons, Ltd.
A comment on the limitations of the logical framework method, in reply to Gasper, and to Bell
Authors: Smith Peter 
Published: January 2005

AbstractThe note examines three inherent weaknesses of the logical framework (LF) approach. (i) It is based on binary logic, which biasses its output towards designs which are too complex and wide in scope, because that logic excludes the sort of approximate reasoning which would support practical compromises in design. (ii) Fuzzy logic is identified as a partial solution to this problem, but this introduces the issue of the naïve realism implicit in LF, which normally assumes that there is only one way of interpreting individual development problems. (iii) The paradigm underpinning LF is examined, and its implications for managing unexpected effects during implementation are drawn out. Copyright © 2000 John Wiley & Sons, Ltd.
The genetics of diabetes: a progress report
Authors: Gloyn Anna L. 
Published: January 2005

AbstractInheritance plays an important role in the cause of diabetes. A considerable amount of research is devoted to defining the genes involved in the aetiology of this widespread disease. This information is crucial if we are to improve our methods of preventing and treating diabetes. Over the last 25 years there have been considerable advances in our understanding of the genetics of both type 1 (insulin‐dependent) and type 2 (non‐insulin dependent) diabetes. Important discoveries have been made in dissecting the genes involved in a rare monogenic form of type 2 diabetes, which has become a paradigm for genetic studies of type 2 diabetes. Copyright © 2001 John Wiley & Sons, Ltd.
Chiral recognition in phosphinic acid dimers
Authors: Picazo Óscar , Alkorta Ibon , Elguero Jose , Mó Otilia , Yáñez Manuel 
Published: February 2005

AbstractA theoretical study of chiral recognition in the minimum and proton transfer transition state structures of 15 pairs of chiral phosphinic acid dimers was carried out using DFT and MP2 methods, up to the MP2/6–311++G(3df,2p) level. The proton transfer proceeds via a concerted pathway in all cases studied. Even though these complexes show high interaction energies, of the order of 120 kJ mol−1, and short interatomic HB distances, our results show small energy differences between the homochiral (RR or SS) and the heterochiral dimers (RS or SR) both in the equilibrium configuration and in the proton transfer transition state owing to the disposition of the nonoxygen substituents of the phosphorus atom as proved with additional model complexes. Copyright © 2005 John Wiley & Sons, Ltd.
A novel strategy for the identification of toxinlike structures in spider venom
Authors: Kozlov Sergey , Malyavka Anton , McCutchen Bill , Lu Albert , Schepers Eric , Herrmann Rafi , Grishin Eugene 
Published: February 2005

AbstractWe compared two different approaches to sequence information analysis from the expressed sequence tag (EST) library constructed for the venom glands of the spider Agelena orientalis. Some results were more illustrative and reliable by the contig analysis technique, whereas our novel method, with specific structural markers introduced for protein structure detection, allowed us to overcome some limitations of the contig analysis. A novel technique was suggested for the identification in data banks of the spider's ion channel inhibitor toxins using primary structure features common to all spiders. Analysis of about 150 polypeptides made it possible to introduce 3 primary structure motifs for spider toxins: the Principal Structural Motif (PSM), which postulates the existence of 6 amino acid residues between the first and second cysteine residue and the Cys‐Cys sequence at a distance of 5–10 amino acid residues from the second cysteine; the Extra Structural Motif (ESM), which postulates the existence of a pair of CXC fragments in the C‐region; and the Processing Quadruplet Motif (PQM), which specifies the Arg residue at position −1 and Glu residues at positions −2, −3, and/or −4 in the precursor sequences just before the postprocessing site. In the processed data bank we found 48 toxinlike structures with ion channel inhibitor motifs. These include agelenin earlier isolated from Agelena opulenta and 25 more homologous sequences, 15 homologs of μ‐agatoxin 2 from the spider Agelenopsis aperta, 3 structures with low homology to ω‐agatoxin‐IIIA, and 4 new structures. Also we showed that toxinlike structures exceed two thirds of the overall database sequences. Proteins 2005. © 2005 Wiley‐Liss, Inc.
Developmental changes in glutathione S‐transferase activity in herbicide‐resistant populations of Alopecurus myosuroides Huds (black‐grass) in the field
Authors: Milner Lucy J , Reade John P H , Cobb Andrew H 
Published: January 2005

AbstractHerbicide‐resistant populations of Alopecurus myosuroides Huds (black‐grass) have become widespread throughout the UK since the early 1980s. Clear evidence suggests that more than one resistance mechanism exists, and glutathione S‐transferases (GSTs) have been implicated in resistance due to enhanced metabolism. This study reports the determination of GST activity in four UK black‐grass populations from field sites situated in the East Midlands. Data demonstrate that, as untreated plants in the field mature, there is an accompanying natural elevation of GST activity with natural environmental changes from winter to spring. We speculate that this endogenous change in enzyme activity with plant development in the field contributes to reduced efficacy of some graminicides applied in the spring. These observations are discussed in relation to predicting herbicide efficacy to achieve maximum control of this important grass weed.© 2001 Society of Chemical Industry
Insights into peptide and protein function: a convergent approach12
Authors: Roques Bernard P. 
Published: January 2005

AbstractFrom viruses to multicellular organisms, life is inseparable from the genetic instructions aimed at regulating its maintenance, division, multiplication, differentiation and death (apoptosis). Over the past 15 years, structural studies have begun to resolve the complex reactions involved in these fundamental processes in biology. The three‐dimensional representations of the complexes formed with peptides and/or proteins have allowed interpretation of the biochemical data and formulation of novel hypotheses about the control and execution of these processes. Moreover, they have opened the way to rational approaches for designing compounds able to interfere with these crucial events in normal or pathological conditions. Various results obtained in our laboratory in these fields are briefly summarized in this review. Copyright © 2001 European Peptide Society and John Wiley & Sons, Ltd.