bluuebunny/crossref_metadata_2025_split huggingface dataset:
Modeling η5‐C5Me4SiMe3 with η3‐C3H5 for DFT study of a tetranuclear yttrium polyhydrido complex [(η5‐C5Me4SiMe3)YH2]4
Authors: Luo Yi , Hou Zhaomin 
Published: September 2006

Abstractπ‐Allyl (η3‐C3H5), a four‐electron donor, was used as a ligand model to replace η5‐C5Me4SiMe3 in DFT calculations on the tetranuclear yttrium polyhydrido complex (η5‐C5Me4SiMe3)4Y4H8 containing a Y4H8 tetrahedral core structure, which may separate the four π‐allyl groups and hence suppress the allyl ligand coupling during the computation. In terms of the calculated core geometry, isomerization energy barrier, charge population, and frontier orbital features of the complex, the η3‐C3H5 ligand model is comparable to η5‐C5H5. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
Parameterization of AZT—A widely used nucleoside inhibitor of HIV‐1 reverse transcriptase
Authors: Carvalho Alexandra T. P. , Fernandes Pedro A. , Ramos Maria J. 
Published: September 2006

AbstractSeven nucleoside reverse transcriptase (RT) inhibitors are currently used in the clinical treatment of acquired immunodeficiency syndrome (AIDS). These substrate analogues block DNA synthesis by the viral enzyme RT. However, the emergence of resistant variants of RT allied to their long‐term toxicity requires the design of new and better RT inhibitors, with long‐term in vivo efficacy. In this work we used density functional theory (DFT) calculations to develop a set of molecular mechanics (MM) parameters committed to the AMBER force field for one of the most used in the clinic nucleoside reverse transcriptase inhibitors (NRTIs): zidovudine (AZT). These parameters were tested by comparing the optimized geometries of AZT at both the DFT and MM levels of theory. The ability of the new parameters to reproduce the torsional energy of the azide group was also verified by scanning the surface in MM with the new parameters and comparing the results with the same potential energy surface (PES) at the DFT level. Finally, the parameters were validated through classical MD simulations of AZT in aqueous environment. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
Hot spot computational identification: Application to the complex formed between the hen egg white lysozyme (HEL) and the antibody HyHEL‐10
Authors: Moreira I. S. , Fernandes P. A. , Ramos M. J. 
Published: September 2006

AbstractThe definition and comprehension of the hot spots in an interface is a subject of primary interest for a variety of fields, including structure‐based drug design. Therefore, to achieve an alanine mutagenesis computational approach that is at the same time accurate and predictive, capable of reproducing the experimental mutagenesis values is a major challenge in the computational biochemistry field. Antibody/protein antigen complexes provide one of the greatest models to study protein–protein recognition process because they have three fundamentally features: specificity, high complementary association and a small epitope restricted to the diminutive complementary determining regions (CDR) region, while the remainder of the antibody is largely invariant. Thus, we apply a computational mutational methodological approach to the study of the antigen–antibody complex formed between the hen egg white lysozyme (HEL) and the antibody HyHEL‐10. A critical evaluation that focuses essentially on the limitations and advantages between different computational methods for hot spot determination, as well as between experimental and computational methodological approaches, is presented. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
Ultra‐fast mass fingerprinting by high‐affinity capture of peptides and proteins on derivatized poly(glycidyl methacrylate/divinylbenzene) for the analysis of serum and cell lysates
Authors: Rainer Matthias , Muhammad Najam‐ul‐Haq , Huck Christian W. , Feuerstein Isabel , Bakry Rania , Huber Lukas A. , Gjerde Douglas T. , Zou Xiajuan , Qian Honggang , Du Xiaojuan , Wei‐Gang Fang , Ke Yang , Bonn Günther K. 
Published: September 2006

AbstractThe development of support materials in mass fingerprinting is an important task required for diagnostic markers in conjunction with matrix‐assisted laser desorption/ionization time‐of‐flight mass spectrometry (MALDI‐TOF MS). The material‐based approach, which we introduced as material‐enhanced laser desorption/ionization (MELDI), focuses not only on different functionalities, but also emphasizes the morphology, i.e. porosity or particle size of the carrier material. As a result, it provides a quick and sensitive platform for effective binding of peptides and proteins out of different biofluids, e.g. serum, spinal fluid, urine or cell lysates, and to subsequently analyze them with MALDI‐TOF MS. This approach includes a built‐in desalting step for serum protein profiling and is sensitive enough to detect proteins and peptides down to 100 fmol/µL. Here we co‐polymerized glycidyl methacrylate (GMA) with divinylbenzene (DVB) using thermal polymerization to yield a GMA/DVB polymer for further modifications. Different affinities have been created, such as immobilized metal ion affinity (IDA‐Cu2+), reversed‐phase (RP) and anion‐exchanger (AX) chromatography. The diverse derivatizations and the dispersity of the particles created by different chemical synthetic approaches were confirmed by characteristic infrared (IR) peaks. The polymerization carried out by non‐stirring yielded an average pore radius of 6.1 µm (macro‐pores) that enhanced the binding capacity enormously by offering enlarged surface areas. Moreover, atomic absorption spectrometry (AAS) provided the metal content loaded on iminodiacetic acid (IDA) in the case of poly(GMA/DVB)‐IDA‐Cu2+. To summarize, the optimized MELDI approach is sensitive in its performance, extremely fast and can be adapted to robotic systems for routine analysis, allowing sample preparation in less than 5 min in contrast to the conventional surface‐enhanced laser desorption/ionization (SELDI) methods. Copyright © 2006 John Wiley & Sons, Ltd.
CHOICE AND LONG-TERM CARE IN OECD COUNTRIES: CARE OUTCOMES, EMPLOYMENT AND FISCAL SUSTAINABILITY
Authors: Lundsgaard Jens 
Published: September 2006

ABSTRACT
As the number of older people in need of long-term care increases, efforts to support older people remaining in their home are intensified in most OECD countries. In this context, there is a movement towards allowing more individual choice for older people receiving publicly funded long-term care at home. Having more flexibility in terms of how to receive care can increase the older person's self-determination and that of his/her informal caregivers. Having a choice among alternative care providers can empower older people as consumers and may help strengthen the role of households in the care-management process. The main aims of this article are (i) to categorise and analyse different types of arrangements allowing home care users more choice and map the prevalence of such arrangements in OECD countries, (ii) to give an overview of some country-specific outcomes in terms of care quality for care recipients, and (iii) to discuss some implications for employment and fiscal sustainability.
CONSTRUCTING THE CARE CONSUMER: FREE CHOICE OF HOME CARE FOR THE ELDERLY IN DENMARK
Authors: Rostgaard Tine 
Published: September 2006

ABSTRACT
Traditional welfare institutions are challenged by the desire to design our own individual welfare packages. Politically, the response can be to introduce choice in social policy, also from the aim that the pacified welfare client should re-materialise as an active welfare consumer. This paper analyses the development of the form and concept of consumerism in social policy, taking the domiciliary care for the elderly in Denmark as an example. It seems that consumerism has become part of the logic of governance, and new forms of responsibility have been created which not only empower but also condition the individual citizen. The consumerist approach implies a new social construction of social policy; a second-generation do-it-yourself social policy in which the imperative is to secure the right to choose, more than equality of opportunity to choose or equality of outcome.
FoldUnfold: web server for the prediction of disordered regions in protein chain
Authors: Galzitskaya Oxana V. , Garbuzynskiy Sergiy O. , Lobanov Michail Yu. 
Published: October 2006

Abstract
Summary: Identification of disordered regions in polypeptide chains is very important because such regions are essential for protein function. A new parameter, namely mean packing density of residues has been introduced to detect disordered regions in a protein sequence. We have demonstrated that regions with weak expected packing density would be responsible for the appearance of disordered regions. Our method (FoldUnfold) has been tested on datasets of globular proteins (559 proteins) and long disordered protein segments (129 proteins) and showed improved performance over some other widely used methods, such as DISOPRED, PONDR VL3H, IUPred and GlobPlot.
Availability: The FoldUnfold server is available for users at . There is a link to our server through the web site of DisProt ().
Contact: ogalzit@vega.protres.ru
Kinetics of blood flow during healing of excisional full‐thickness skin wounds in pigs as monitored by laser speckle perfusion imaging
Authors: Stewart C. J. , Gallant‐Behm C. L. , Forrester K. , Tulip J. , Hart D. A. , Bray R. C. 
Published: October 2006

Background/purpose: The laser speckle perfusion imaging (LSPI) system is a new, non‐invasive technique for rapidly and reproducibly measuring tissue perfusion. The high resolution and frame rate of the LSPI overcome many of the limitations of traditional laser Doppler imaging techniques. Therefore, LSPI is a useful means for evaluating blood flow in a variety of situations. The present study investigates the ability of the LSPI system to detect temporal changes in blood flow during the healing of cutaneous wounds in a well‐characterized animal model.Methods: Full‐thickness excisional skin wounds (2 × 2 cm) were created on the backs of juvenile female red Duroc pigs. Every week post‐injury, the wounds were measured and photographed, and normalized blood flow values were determined using the LSPI system.Results: Tissue perfusion values were available after complete re‐epithelialization and removal of the eschar, at day 21. At this point, wound blood flow was significantly elevated as compared with the surrounding, uninvolved skin. Wound blood flow declined steadily during healing, and approached normal values by day 35 post‐injury.Conclusion: The kinetics of blood flow during excisional wound healing in the red Duroc model are comparable with that previously observed in laser Doppler imaging of healing human skin wounds and hypertrophic scars. These results therefore confirm that the red Duroc is a good model of human wound healing, and further indicates that the LSPI is an excellent technique for evaluating angiogenesis and neovascularization during healing in this and other models.
Acyclovir concentrations in the skin of humans after a single oral dose assessed by in vivo cutaneous microdialysis
Authors: Farfal Sylwia , Klimowicz Adam , Bielecka‐Grzela Stanislawa 
Published: October 2006

Background/purpose: Acyclovir is a synthetic deoxyguanosine analogue used in the treatment of certain viral diseases. This drug is effective primarily against Herpes simplex virus, Varicella zoster virus and to a lesser extent against Epstein–Barr virus and cytomegalovirus. The aim of the study was to determine the acyclovir concentrations in plasma and skin (cutaneous microdialysate) and to compare its penetration into real (skin) and theoretical peripheral compartment after administration of a single 0.4 g oral dose.Methods: To evaluate the skin concentrations of the examined agent in 10 healthy male volunteers linear microdialysis probes with 2 kDa molecular‐weight cut‐off were inserted intradermally and were perfused with Ringer solution up to 6 h after drug ingestion.Results: The mean maximum acyclovir concentrations in the plasma, skin and theoretical peripheral compartment were 3.16±0.86, 0.94±0.34 and 1.85±0.69 μmol/L, respectively, and were achieved after 1.6±0.4, 2.4±0.3 and 3.7±0.7 h. The degree of penetration into the real (skin) and theoretical peripheral compartment was 0.36±0.15 and 0.74±0.12, respectively, and the differences were statistically significant. Similarly, also, the maximum concentration, time to maximum concentration and area under the concentration–time curve differed significantly between the plasma and skin as well as between the skin and the theoretical peripheral compartment.Conclusions: In selected cases skin concentrations should be determined rather than those in blood plasma when studying the distribution of orally administered drugs. Evaluation of acyclovir concentrations in the skin cannot be replaced by the calculation of the theoretical peripheral compartment.
Vibrio vulnificus infection and metalloprotease
Authors: MIYOSHI Shin‐ichi 
Published: September 2006

ABSTRACT Vibrio vulnificus is ubiquitous in aquatic environments; however, it occasionally causes serious and often fatal infections in humans. These include invasive septicemia contracted through consumption of raw seafood, as well as wound infections acquired through contact with brackish or marine waters. In most cases of septicemia, the patients have underlying disease(s), such as liver dysfunction or alcoholic cirrhosis, and the secondary skin lesions including cellulitis, edema and hemorrhagic bulla appear on the limbs. Although V. Vul produces various virulent factors including polysaccharide capsule, type IV pili, hemolysin and proteolytic enzymes, the 45‐kDa metalloprotease may be a causative factor of the skin lesions, because the purified protease enhances vascular permeability through generation of chemical mediators and also induces serious hemorrhagic damage through digestion of the vascular basement membrane. As well as other bacteria, V. Vul can regulate the protease production through the quorum‐sensing system depending on bacterial cell density. However, this system operates efficiently at 25°C, but not at 37°C. Therefore, V. vulnificus may produce sufficient amounts of the protease only in the interstitial tissue of the limbs, in which temperature is lower than the internal temperature of the human body.
Frequency of sister chromatid exchanges in the lymphocytes of patients with atopic dermatitis
Authors: KARAMAN Ali , ALIAĞAOĞLU Cihangir 
Published: September 2006

ABSTRACTThe combination of genetic susceptibility and environmental factors can induce allergic sensitization and subsequent local inflammation, resulting in atopic dermatitis (AD). Sister chromatid exchange (SCE) is a sensitive method that may reflect an instability in DNA or a deficiency in DNA repair. The aim of the present study was to investigate whether patients with AD have defects in DNA repair and whether SCE frequency can be used as a genetic marker in the pathogenesis of AD. Between September 2004 and July 2005, SCE was analyzed in the peripheral blood lymphocyte chromosomes of 32 patients with AD and 28 control subjects at the Dermatology Unit of Erzurum State Hospital. This study found that the SCE frequency was significantly increased in patients with AD (P < 0.00001). The prevalence of SCE was not correlated with patient age, sex, disease duration or AD disease severity. Our results indicate that increased chromosome instability may play an important role in the etiology of AD.
Newborn infant with hemophagocytic lymphohistiocytosis and generalized skin eruptions
Authors: BAY Ali , CALKA Omer , AKDENIZ Necmettin , ÖNER Ahmet Faik , KIRIMI Ercan 
Published: September 2006

ABSTRACTHemophagocytic lymphohistiocytosis (HLH) is a rare disease resulting from abnormal proliferation of histiocytes in tissues and organs. The incidence of HLH is 1:50 000–300 000. Cutaneous eruptions have been reported in 6–65% of the cases. It's important to differentiate the eruptions from other systemic diseases. We present an infant with prominent skin manifestations of HLH. On the 11th day of life, she was admitted to our hospital with complaint of a generalized rash that had started the previous day. The eruptions consisted of irregularly shaped maculopapular erythematous rash and purpura. Bone marrow aspiration on the 25th day of life revealed hemophagocytosis with increased macrophages and histiocytes, consistent with HLH. Treatment was started with dexamethasone followed by induction chemotherapy with etoposide. All skin manifestations resolved in a few days. Although the clinical features are nonspecific, HLH should be kept in mind as an accompanying disease in neonates presenting with skin eruptions.
Primary cutaneous aggressive epidermotropic CD8+ cytotoxic T‐cell lymphoma with atypical presentation
Authors: KIM Sung Kwon , KIM You Chan , KANG Hee Young 
Published: September 2006

ABSTRACTPrimary cutaneous aggressive epidermotropic CD8+ cytotoxic T‐cell lymphoma is characterized by a proliferation of epidermotropic CD8+ cytotoxic T cells and an aggressive clinical behavior. Patients present with localized or disseminated eruptive papules, nodules and tumors. We report a case of primary cutaneous aggressive epidermotropic CD8+ cytotoxic T‐cell lymphoma with unusual clinical manifestation. The lesion occurred as multiple brownish macules and flat‐topped papules on the hands, feet and face in a 25‐year‐old woman.
Familial pigmented purpuric dermatoses
Authors: SETHURAMAN Gomathy , SUGANDHAN Selvendran , BANSAL Arika , DAS Anup Kumar , SHARMA Vinod K 
Published: September 2006

ABSTRACTPigmented purpuric dermatoses (PPD) are chronic, asymptomatic dermatoses characterized by petechiae, pigmentation and rarely telangiectasias. Familial occurrence of PPD is very rare. We report four individuals in a family over three generations. The inheritance is suggestive of an autosomal dominant pattern.
Multiple tumor suppressor genes are increasingly methylated with age in non‐neoplastic gastric epithelia
Authors: So Kanji , Tamura Gen , Honda Teiichiro , Homma Naoyuki , Waki Takayoshi , Togawa Naoyuki , Nishizuka Satoshi , Motoyama Teiichi 
Published: September 2006

A number of tumor suppressor and tumor‐related genes are silenced by promoter hypermethylation in gastric cancer. Hypermethylation is not restricted to cancer cells, but is also present in non‐neoplastic cells during aging. Such age‐related methylation in non‐neoplastic gastric epithelia is postulated to constitute a field defect that increases the risk for development of gastric cancer. To quantitatively evaluate age‐related methylation in non‐neoplastic gastric epithelia, we used a fiber‐type DNA microarray on which methylated and unmethylated sequence probes were mounted. After bisulfite modification, a part of the promoter CpG island of four tumor suppressor genes, lysyl oxidase (LOX), p16, RUNX3 and tazarotene‐induced gene 1 (TIG1), were amplified by PCR using Cy5 end labeled primers. Methylation rates (MRs) were calculated as the ratio of the fluorescence intensity of a methylated sequence probe to the total fluorescence intensity of methylated and unmethylated probes. Non‐neoplastic gastric mucosa was obtained from 24 non‐cancer‐bearing stomachs at autopsy. MRs ranged from 0.0% to 77.2% (mean, 15.8%) for LOX, 0.0% to 45.8% (mean, 10.0%) for p16, 0.0% to 83.8% (mean, 9.0%) for RUNX3, and 0.0% to 46.1% (mean, 6.6%) for TIG1, and significantly correlated with aging (P < 0.01). The regression curves were: y = 0.013x2 − 0.6184x + 4.0512, R2 = 0.5728 (P < 0.001) for LOX; y = 0.0107x2 − 0.6055x + 5.2943, R2 = 0.7891 (P < 0.00001) for p16; y = 0.0182x2 − 1.2234x + 11.566, R2 = 0.5595 (P < 0.001) for RUNX3; and y = 0.0068x2 − 0.3586x + 2.4306, R2 = 0.4670 (P < 0.01) for TIG1. Thus, our present results are consistent with the notion that age‐related methylation is associated with cancer susceptibility in the elderly. Quantitative analysis of DNA methylation using DNA microarrays is a promising method for risk assessment in the development of gastric cancer. (Cancer Sci 2006; 97: 1155–1158)
Expression profile of LIT1/KCNQ1OT1 and epigenetic status at the KvDMR1 in colorectal cancers
Authors: Nakano Seiji , Murakami Kazuhiro , Meguro Makiko , Soejima Hidenobu , Higashimoto Ken , Urano Takeshi , Kugoh Hiroyuki , Mukai Tsunehiro , Ikeguchi Masahide , Oshimura Mitsuo 
Published: September 2006

The human chromosome region 11p15.5 contains a number of maternally and paternally imprinted genes, and the LIT1/KCNQ1OT1 locus acts as an imprinting center in the proximal domain of 11p15.5. Loss of imprinting (LOI) of LIT1 and its correlation with methylation status at a differentially methylated region, the KvDMR1, were investigated in 69 colorectal cancer tissue specimens. LIT1 expression profiles were also examined by RNA‐fluorescence in situ hybridization in 13 colorectal cancer cell lines. In 69 colorectal cancer tissue specimens, LOI of LIT1 was observed in nine of the 17 (53%) informative cases. Moreover, LOI of LIT1 was only observed in tumor samples. In the cell lines, methylation status at the KvDMR1 correlated well with LIT1 expression profiles. Loss of expression of LIT1 also correlated with enrichment of H3 lysine 9 (H3‐K9) dimethylation and reduction of H3 lysine 4 (H3‐K4) dimethylation. Thus, LIT1 expression appears to be controlled by epigenetic modifications at the KvDMR1, although CDKN1C expression, which is considered to be controlled by LIT1, was not associated with epigenetic status at the KvDMR1 in some colorectal cancer cell lines. Therefore, these findings suggest that LOI of LIT1 via epigenetic disruption plays an important role in colorectal carcinogenesis, but it is not necessarily associated with CDKN1C expression. (Cancer Sci 2006; 97: 1147–1154)
Interleukin‐12‐responding asialoGM1+CD8+ central memory‐type T cells as precursor cells for interferon‐γ‐producing killer T cells
Authors: Kosaka Akemi , Lee Ushaku , Wakita Daiko , Matsubara Naoki , Togashi Yuji , Nishimura Shin‐Ichiro , Kitamura Hidemitsu , Nishimura Takashi 
Published: September 2006

While investigating CD8+ memory T cells in unimmunized C57BL/6 mice, we found that there were unique memory‐type CD8+ T cells expressing asialoGM1 (ASGM1), CD62L and CCR7 cell surface molecules, which occupied approximately 10% of CD8+ T cells and 35% of CD44+ memory CD8+ T cells. Culture of freshly isolated ASGM1+CD8+ T cells with interleukin (IL)‐12 plus IL‐2 caused the proliferation and generation of killer T cells. Moreover, ASGM1+CD8+ T cells, but not ASGM1−CD8+ T cells, produced high levels of interferon (IFN)‐γ in response to IL‐12 plus IL‐2. Although ASGM1+CD8+ T cells showed no significant responses to IL‐12 alone or IL‐2 alone, pulse incubation of ASGM1+CD8+ T cells with IL‐12 at an earlier time (0–12 h), and subsequently with IL‐2 at a later time (12–24 h), caused the same levels of proliferation, killer cell generation and IFN‐γ production as when they were incubated simultaneously with IL‐12 plus IL‐2 for 24 h. Thus, ASGM1+CD8+ T cells appeared to respond to IL‐12 directly to acquire IL‐2 responsiveness and differentiate into IFN‐γ‐producing killer T cells. Indeed, freshly isolated ASGM1+CD8+ T cells, but not ASGM1−CD8+ T cells, expressed higher levels of IL‐12R β2 mRNA. The fact that IL‐12 administration in vivo caused the generation of ASGM1+CD8+ killer T cells in an IFN‐γ‐dependent manner further indicated a physiological significance of ASGM1+CD8+ central memory‐type T cells in IL‐12‐induced immunoregulation for the therapy of tumors and infectious diseases. (Cancer Sci 2006; 97: 1236–1241)