bluuebunny/crossref_metadata_2025_split huggingface dataset:
Graft copolymers with poly(ethylene oxide) segments
Authors: Neugebauer Dorota 
Published: August 2007

AbstractGraft copolymers containing poly(ethylene oxide) as side chains attached to the backbone have attracted significant interest because of their unique properties. They have expanded a class of materials important for science and biomedicine. This review article describes a variety of synthetic procedures, i.e. directly by the macromonomer method or by the ‘grafting from’ technique as well as indirect routes via a polymeric precursor. The uses of these graft copolymers in numerous applications are presented to show their versatile nature and their potential. Copyright © 2007 Society of Chemical Industry
A physical organic mechanistic approach to understanding the complex reaction network of hemostasis (blood clotting)
Authors: Kastrup Christian J. , Ismagilov Rustem F. 
Published: August 2007

AbstractThis review focuses on how the mechanistic approach of physical organic chemistry can be used to elucidate the mechanisms behind complex biochemical networks. The dynamics of biochemical reaction networks is difficult to describe by considering their individual reactions, just as the dynamics of organic reactions is difficult to describe by considering individual electrons and atomic nuclei. Physical organic chemists have developed a useful set of tools to predict the outcome of organic reactions by separating the interacting molecules into modules (functional groups), and defining general rules for how these modules interact (mechanisms). This review shows how these tools of physical organic chemistry may be used to describe reaction networks. In addition, it describes the application of these tools to develop a mechanistic understanding of the dynamics of the complex network of hemostasis, which regulates blood clotting. Copyright © 2007 John Wiley & Sons, Ltd.
Substituent effects of phthalimide‐based nucleoside analogs on binding a CG Watson–Crick base pair
Authors: Xiao Z. , Weisz K. 
Published: August 2007

AbstractFive differently substituted phthalimide nucleosides were studied by NMR spectroscopic techniques for their ability to recognize and bind a cytosine–guanosine (CG) Watson–Crick base pair in CD2Cl2. Whereas only rather weak binding was observed for analogs with an amino, acetamido, or benzamido substituent, strong binding was observed with the analogs carrying an ureido and n‐butyl ureido residue. 2D NOE measurements at low temperatures confirm the proposed binding mode for the high‐affinity ligands but indicate binding interactions for the weakly bound analogs different from the expected geometry. Copyright © 2007 John Wiley & Sons, Ltd.
Antiproliferative properties of polyketides isolated from Virola sebifera leaves
Authors: Denny Carina , Zacharias Marcela Engelbrecht , Ruiz Ana Lúcia Tasca Gois , Amaral Maria do Carmo E. do , Bittrich Volker , Kohn Luciana Konecny , Sousa Ilza Maria de Oliveira , Rodrigues Rodney Alexandre Ferreira , Carvalho João Ernesto de , Foglio Mary Ann 
Published: August 2007

AbstractAn activity‐guided fractionation of Virola sebifera Aubl. methylene chloride‐soluble fraction provided novel 3,5‐dihydro‐2‐(1′‐oxo‐3′‐hexadecenyl)‐2‐cyclohexen‐1‐one (3), two known lignans (1, 2) and dehydro hexadecanoyl resorcinol (4). Isolation and purification were conducted with the application of column chromatography and structures were assigned by spetral analysis (1D and 2D NMR, HREIMS). Compounds 1–4 were evaluated for cytotoxic activities against human tumour cell lines UACC62 (melanoma), MCF‐7 (breast), NCI 460 (lung, non‐small cells), OVCAR03 (ovarian), PC‐03 (prostate), HT‐29 (colon), 786‐0 (renal) and NCI‐ADR (breast expressing phenotype multiple drugs resistance) in vitro. The new polyketide (3) showed selectivity against human OVCAR03 and NCI‐ADR cell lines, ranging from 2 to 4 µg/mL. Copyright © 2007 John Wiley & Sons, Ltd.
Harmonic force field for glycine oligopeptides
Authors: Bautista Eddy J. , Seminario Jorge M. 
Published: August 2007

AbstractThe need for much more useful molecular dynamics simulations of nanosized system requires precise and unambiguous methods to determine force field parameters avoiding fitting procedures in favor of first principles ones. We use a procedure FUERZA to calculate force constant parameters for glycine oligopeptides using as an input the Hessian tensor from an ab initio calculation. For a molecular system having n atoms, The FUERZA procedure reduces the 3n × 3n problem to 3n 3 × 3 matrices representing atom‐atom interactions. The procedure reproduces quite well most of the frequencies and as expected, it overestimates somehow stretching frequencies of bonds with terminal atoms such as hydrogens but it yields precise results for all other frequencies. A harmonic force field is reported for glycine oligopeptides. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Approximate MCSCF optimization for multiconfigurational spin‐tensor electron propagator method (MCSTEP): The vertical ionization potentials of CO, HCN, HNC, H2CO, and O3
Authors: Ma Dongxia , Yeager Danny L. 
Published: August 2007

AbstractThe multiconfigurational spin tensor electron propagator method (MCSTEP) was developed as an implementation of electron propagator/single particle Green's function methods. MCSTEP was specifically designed for open shell and highly correlated (nondynamically correlated) initial states. The initial state used in MCSTEP is typically a small complete active space (CAS) with multiconfigurational self‐consistent field (MCSCF) state. In some cases, because of our use of a small CAS in MCSTEP, the Lagrangian eigenvalues of the MCSCF reference state are in an undesired order (u). The desired order (d) can usually be obtained by excluding one or more orbital rotations in MCSCF optimization between the doubly occupied and partially occupied orbitals. We systematically examine several cases where the undesired order occurs for the low‐lying vertical MCSTEP ionization potentials (IPs) of the molecules CO, HCN, HNC, H2CO, and O3 with our recently established CAS choices for MCSCF/MCSTEP. By excluding one or more orbital rotations between the partially and doubly occupied orbitals, an approximate MCSCF reference state with the same CAS choice is obtained for use in standard MCSTEP calculations that, in general, gives more reliable vertical MCSTEP IPs. © 2007 Wiley Periodicals, Inc. J Quantum Chem, 2008
Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of the ribonucleotide reductase and the related species
Authors: Shoji Mitsuo , Isobe Hiroshi , Takano Yu , Kitagawa Yasutaka , Yamanaka Shusuke , Okumura Mitsutaka , Yamaguchi Kizashi 
Published: August 2007

AbstractThe radical harvesting state of a ribonucleotide reductase R2 subunit (RNR‐R2) is theoretically investigated at the broken‐symmetry DFT level. Recently, a high‐resolution X‐ray crystallography revealed a precise location of the active site structure of RNR‐R2 (Class 1b) from C. ammoniagenes, and found a linking water near the tyrosine (Tyr) radical site. In this study, the magnetic interaction between the Tyr radical and the diiron core JTyrFe is investigated for the first time. Used theoretical model for the active site is composed of diiron core, the Tyr residue, and surrounding side‐chain groups. After the geometrical structure optimization of the core structures, the magnetic interaction between the iron centers was calculated to be JFeFe = −77.82 cm−1, which was comparable to the experimental result of JFeFe = −84 cm−1. The natural orbital analysis clearly showed that the magnetic interaction between the two iron centers mainly interact through the p orbital of the bridging μ‐oxo. It was also calculated that the JTyrFe interaction is negligibly weak, and the Tyr radical is almost in an isolated or a free radical state. These results suggest that the linking water may be used for (1) a confinement of the reactive Tyr radical in the hydrogen bonds or (2) a hydrogen‐transfer coupled with electron transfer at the radical formation step of the Tyr. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
Truncation of the correlation consistent basis sets: Application to extended systems
Authors: Mintz Benjamin , Driskell Sage , Shah Amy , Wilson Angela K. 
Published: August 2007

AbstractThe systematic reduction of the correlation consistent basis sets [cc‐pVnZ, where n = D (2), T (3), and Q (4)] for the hydrogen atom as a means to reduce the computational cost of ab initio calculations has been extended to methane through decane and the hydrogen‐containing molecules of the G3/99 test suite. Møller–Plesset second‐order perturbation theory single‐point computations were performed with the full and truncated cc‐pVnZ basis sets utilizing the B3LYP/6‐31G(d) density functional optimized geometry. Complete basis set (CBS) limits were determined for atomization energies utilizing the full cc‐pVnZ basis set series and several truncated basis set series. The difference between the CBS limit for atomization energies determined with a series of truncated basis sets as compared to that of the full basis set series is relatively constant from molecule to molecule. We introduce a correction factor per hydrogen, which when paired with CBS limits determined with a series of truncated basis sets results in errors in atomization energies of less than 0.5 kcal/mol from CBS limits determined with a series of full basis sets. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
Nonlinear wave function expansions: A progress report
Authors: Shepard Ron , Minkoff Michael , Brozell Scott R. 
Published: August 2007

AbstractSome recent progress is reported for a novel nonlinear expansion form for electronic wave functions. This expansion form is based on spin eigenfunctions using the Graphical Unitary Group Approach and the wave function is expanded in a basis of product functions, allowing application to closed and open shell systems and to ground and excited electronic states. Each product basis function is itself a multiconfigurational expansion that depends on a relatively small number of nonlinear parameters called arc factors. Efficient recursive procedures for the computation of reduced one‐ and two‐particle density matrices, overlap matrix elements, and Hamiltonian matrix elements result in a very efficient computational procedure that is applicable to very large configuration state function (CSF) expansions. A new energy‐based optimization approach is presented based on product function splitting and variational recombination. Convergence of both valence correlation energy and dynamical correlation energy with respect to the product function basis dimension is examined. A wave function analysis approach suitable for very large CSF expansions is presented based on Shavitt graph node density and arc density. Some new closed‐form expressions for various Shavitt Graph and Auxiliary Pair Graph statistics are presented. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
Surgical Outcomes of the Mass‐Forming plus Periductal Infiltrating Types of Intrahepatic Cholangiocarcinoma: A Comparative Study with the Typical Mass‐Forming Type of Intrahepatic Cholangiocarcinoma
Authors: Shimada Kazuaki , Sano Tsuyoshi , Sakamoto Yoshihiro , Esaki Minoru , Kosuge Tomoo , Ojima Hidenori 
Published: August 2007

AbstractBackgroundThe purpose of this study was to clarify the clinicopathologic characteristics and surgical outcomes of patients with the mass‐forming (MF) plus periductal infiltrating (PI) type of intrahepatic cholangiocellular carcinoma (ICC).MethodsBetween January 1, 1998, and December 31, 2004, a total of 94 patients with ICC underwent macroscopic curative resection, and the macroscopic type of the tumors was assessed prospectively. Among the 74 patients with the MF type (n = 46) and the MF plus PI type (n = 28) of ICC, multivariate analysis was conducted to identify the potential prognostic factors. The clinicopathologic data of the two groups were compared.ResultsThe results revealed two independent prognostic factors: presence/absence of intrahepatic metastasis and the macroscopic type of the tumor. ICCs categorized macroscopically as the MF plus PI type were significantly associated with jaundice (p < 0.001), bile duct invasion (p < 0.001), portal vein invasion (p = 0.025), lymph node involvement (p = 0.017), and positive surgical margin (p = 0.038).ConclusionIdentification of the macroscopic type of the tumor is useful for predicting survival after hepatectomy in patients with ICC. The MF plus PI type of ICC appears to have a more unfavorable prognosis, even after radical surgery, than the MF type of ICC.
Long-term outcome after renal transplantation in childhood
Authors: Rees Lesley 
Published: August 2007

Abstract and learning objectives:The purpose of this article is to review:

Factors influencing long-term outcome data after transplantation

Patient survival overall, the effect of recipient age and donor type, causes of death, comparison of mortality after transplantation with that on dialysis, and effect of pre-emptive transplantation and race

Transplant survival overall, and the effect of recipient and donor age, donor type, pre-emptive transplantation, recurrent diseases, human leukocyte antigen (HLA) matching, immunosuppression, concordance, hypertension, bladder dynamics and type of donor nephrectomy

Final height and obesity

Psycho-social outcome
The role of amphibian prey in the diet and growth of giant water bug nymphs in Japanese rice fields
Authors: Ohba Shin‐ya , Miyasaka Hitoshi , Nakasuji Fusao 
Published: August 2007

AbstractPredatory insects that depend upon particular prey animals are commonly regulated by the prey animal's abundance. Nymphs of the giant water bug Kirkaldyia (=Lethocerus) deyrolli (Heteroptera: Belostomatidae) are predators regarded as specialists in feeding on tadpoles. We studied the ontogenetic diet shift of aquatic nymphs by quantifying instar abundance and by analyzing captured prey and prey relative abundance during the period of rice irrigation in three localities. We also evaluated the contribution of major prey items (tadpoles, frogs, and Odonata nymphs) on specific growth rates of each nymphal stage in a rearing experiment. First to third‐instar nymphs of K. deyrolli fed mainly on tadpoles, regardless of differences in prey availability. Nymphs of subsequent fourth and fifth instar stages shifted from tadpoles to other prey animals within each rice field. A rearing experiment demonstrated that giant water bug nymphs provided with tadpoles had greater specific growth rates at all nymphal stages, except for the final stage, than nymphs fed other prey (frogs and Odonata nymphs). The emergence of young K. deyrolli nymphs seemed to coincide with the period during which tadpoles became abundant in the rice fields. Consumption of tadpoles seems important to allow the nymph to complete its larval development in an unstable temporary habitat.
Tipping the Balance: The Problematic Nature of Work–Life Balance in a Low-Income Neighbourhood
Authors: DEAN HARTLEY 
Published: August 2007

AbstractThe article attempts to locate the contested notion of work–life balance within the context of global trends and recent policy developments. It describes a small-scale qualitative study of work–life balance as it is experienced within a low-income neighbourhood in the UK. The study findings are used to inform reflections on the powerlessness experienced by many working parents seeking to accommodate family life with paid employment; and on the nature of the calculative responsibilities that are imposed upon working parents by recent shifts in social and labour market policy. It is contended that policy makers should tip the balance of the work–life equation from the current preoccupation with business interests in favour of wider social responsibility concerns.
New Approaches to Employability in the UK: Combining ‘Human Capital Development’ and ‘Work First’ Strategies?
Authors: LINDSAY COLIN , McQUAID RONALD W. , DUTTON MATTHEW 
Published: August 2007

AbstractThis article analyses recent developments in policies to promote the employability of unemployed and economically inactive people in the UK. It discusses the extent to which these policies reflect the dominant approaches of ‘Work First’, where programmes focus mainly on compulsory job search and short-term interventions to facilitate a quick return to work, or human capital development (HCD), where programmes tailor services to promote longer-term skills and personal development. Specifically, the article reports on case-study research into two recent pilot initiatives: Working Neighbourhoods (which targeted a range of intensive services in neighbourhoods characterised by high levels of inactivity) and Pathways to Work (which combines employability services and cognitive behaviour therapy-type approaches to help clients to manage health problems). While both pilots have retained strong Work First features, they potentially represent a shift towards a more HCD-oriented approach, through the delivery of more holistic ‘coping and enabling’ services. However, there remain concerns that, as with previous progressive policy initiatives, the positive lessons of these pilots will not be fully mainstreamed. We conclude that, if the UK is to balance Work First compulsion with high-quality services delivering progress in the labour market and HCD, a strengthening of ‘coping and enabling’ interventions is required, alongside a renewed commitment to training.
Closing the Gender Gap in Retirement Income: What Difference Will Recent UK Pension Reforms Make?
Authors: PRICE DEBORA 
Published: August 2007

AbstractThe second report of the Pensions Commission sought to establish a framework for a sustainable pension system for future generations of pensioners in the UK. The framework has been largely accepted by government in their recent White Paper, Security in Retirement: Towards a New Pension System (2006). Legislation will follow. The Commission and the government have made a number of claims about how their proposals will benefit women. Reforms have been welcomed by women's lobby groups. This article presents a gendered analysis of the Pensions Commission proposals using unpublished data generated by Pensim2, a pensions' simulator developed by the Department for Work and Pensions. Substantial improvements for women will be in the long term only, and will depend heavily on the extent to which gendered patterns of work and family life change in future. For women who follow traditional paths of combining part-time work with looking after children and kin, outcomes will depend on partnering arrangements. If they are married or cohabiting, they will be better off; but if they live alone in later life, the principal advantage of the proposals will be a reduction in means testing rather than an improvement in levels of income.
Welfare Retrenchment as Social Justice: Pension Reform in Mexico
Authors: MARIER PATRIK , MAYER JEAN F. 
Published: August 2007

AbstractThis article analyses critically the applicability of current theories of welfare state retrenchment to the 2004 public pension reform in Mexico, with the 1995 reform acting as a complementary case. In particular, this article contributes to the literature by analysing the reasons for which a potentially unpopular reform was successfully enacted. Available evidence suggests that – contrary to the existing literature's assertions – Mexican politicians responsible for the 2004 reform sought credit for these changes, rather than to avoid blame. Also, by presenting the reform as necessary to enhance socioeconomic equality, politicians were able to gather substantial popular support and defeat labour unions opposing this pension restructuring process. Hence, we propose that by framing the public debate as a matter of social justice, promoters of pension reform increased significantly popular support for the retrenchment of important benefits from a core group of civil servants, and successfully pressured Congress to promulgate this reform. We suggest that this created a reform path that will facilitate future efforts at reforming the remaining public pension schemes in Mexico.
Awareness and consumption of folate-fortified foods by women of childbearing age in Western Australia
Authors: Oddy W H , Miller M , Payne J M , Serna P , Bower C I 
Published: August 2007

AbstractObjectivesThe introduction of voluntary fortification of some foods with folic acid in Australia has been implemented since evidence of the prevention of neural tube defects with periconceptional folic acid was published. Our objectives were to determine how many women were aware of folate and when they became aware, what was the awareness of labels on foods that mentioned folate, and how much folate-fortified food women ate.MethodsTo address these objectives we collected data by self-administered questionnaire from a random sample of 578 recently pregnant women in Western Australia between September 1997 and March 2000.ResultsOverall, 89% of women had heard, seen or read anything about the link between folate and birth defects such as spina bifida, 62% first became aware of the folate message before their recent pregnancy and 42% of women noticed any labels on foods that mention folate before or during their recent pregnancy. Overall, 53% of women were aware of foods that have folate added to them and 33% usually or always read the labels on food packaging. The folate-fortified foods most often consumed by women were cereals (69%), breads (34%) and milk (15%). Of the women who consumed folate-fortified foods (78%), the earlier they became aware of the folate message and noticed labels on food, the more fortified foods they consumed.ConclusionsThese results indicate that staple foods fortified with folate are consumed by almost 80% of women in the population. Therefore, mandatory fortification of staple foods may reach most women, providing improved opportunity for the prevention of neural tube defects in Australia.
Haematite–water system on Mars and its possible role in chemical evolution
Authors: Arora Avnish Kumar , Tomar Varsha , Aarti  , Venkateswararao K.T. , Kamaluddin  
Published: August 2007

AbstractRecent findings on the presence of water on Mars (Baker, V.R. (2006). Geomorphological evidence for water on Mars. Elements2(3), 139–143; DeJong, E. (2006). Geological evidence of the presence of water on Mars. Abstracts from the 40th Western Regional Meeting of the American Chemical Society, Anaheim, CA, January, 2006, pp. 22–25. American Chemical Society, Washington, DC; McSween, H.Y. Jr. (2006). Water on Mars. Elements2(3), 135–137; Mitrofanov, I.G. (2005). Water explorations on Mars. Priroda9, 34–43) strongly suggest that there existed a period of chemical evolution eventually leading to life processes on primitive Mars (Kanavarioti, A. & Maneinelli, R.L. (1990). Could organic matter have been preserved on Mars for 3.5 billion years. Icarus84, 196–202). Owing to the adverse conditions, it is quite likely that the process of chemical evolution would have been suppressed and any living organisms that formed would have become extinct over time on Mars. The presence of water as a necessity for the survival of living organisms and the presence of grey haematite, originated under aqueous conditions, have led us to investigate the possible role of haematite in the chemical evolution on Mars. Our observations suggest that iron oxide hydroxide (FeOOH), a precursor of haematite, has a much higher binding affinity towards ribose nucleotides (the building blocks of RNA) than the haematite itself. This would mean that during the process of haematite formation, especially through the probable process of Fe3+ hydrolysis by aqueous ammonia, the precursors of haematite might have played a significant role in the processes leading to chemical evolution and the possible origin of life on Mars.