bluuebunny/crossref_metadata_2025_split huggingface dataset:
The quantum chemical cluster approach for modeling enzyme reactions
Authors: Siegbahn Per E.M. , Himo Fahmi 
Published: June 2011

AbstractThis Overview describes the general concepts behind the quantum chemical cluster approach for modeling enzyme active sites and reaction mechanisms. First, the underlying density functional electronic structure method is briefly recapitulated. The cluster methodology is then discussed, including the important observation on the convergence of the solvation effects. The concepts are illustrated using examples from recent applications, such as the discrimination between different reaction mechanisms in phosphotriesterase, the elucidation of origins of regioselectivity in the epoxide‐opening reaction of haloalcohol dehalogenase, and finally the use of the cluster methodology to establish the detailed structure of the oxygen‐evolving complex in photosystem II. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 323–336 DOI: 10.1002/wcms.13This article is categorized under:

Structure and Mechanism > Computational Biochemistry and Biophysics
Fullerenes: formation, stability, and reactivity
Authors: Rodríguez‐Fortea Antonio , Irle Stephan , Poblet Josep M. 
Published: June 2011

AbstractAb initio, density functional theory and semiempirical methods have been extensively used in the study of fullerenes since its discovery 25 years ago. Here, we review the most recent theoretical studies on formation mechanisms, stability, and reactivity of empty and endohedral fullerenes. We have focused on medium–large fullerenes reporting the relevance of the temperature in the stability of fullerene, the role of the electron transfer in the stabilization of a particular cage in endohedral metallofullerenes (EMFs), and the importance of carbon hybridation in the reactivity of empty fullerenes and EMFs. Finally, we show the essential stages in the formation of a fullerene (nucleation, cage growth, and cage closure) within the so‐called the ‘shrinking hot giant’ road. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 350–367 DOI: 10.1002/wcms.21This article is categorized under:

Structure and Mechanism > Computational Materials Science
Improvement of l-valine production at high temperature in Brevibacterium flavum by overexpressing ilvEBNrC genes
Authors: Hou Xiaohu , Ge Xiangyang , Wu Di , Qian He , Zhang Weiguo 
Published: June 2011

Abstract
Brevibacterium flavum ATCC14067 was engineered for l-valine production by overexpression of different ilv genes; the ilvEBNrC genes from B. flavum NV128 provided the best candidate for l-valine production. In traditional fermentation, l-valine production reached 30.08 ± 0.92 g/L at 31°C in 72 h with a low conversion efficiency of 0.129 g/g. To further improve the l-valine production and conversion efficiency based on the optimum temperatures of l-valine biosynthesis enzymes (above 35°C) and the thermotolerance of B. flavum, the fermentation temperature was increased to 34, 37, and 40°C. As a result, higher metabolic rate and l-valine biosynthesis enzymes activity were obtained at high temperature, and the maximum l-valine production, conversion efficiency, and specific l-valine production rate reached 38.08 ± 1.32 g/L, 0.241 g/g, and 0.133 g g−1 h−1, respectively, at 37°C in 48 h fermentation. The strategy for enhancing l-valine production by overexpression of key enzymes in thermotolerant strains may provide an alternative approach to enhance branched-chain amino acids production with other strains.
High‐elevation ground‐layer plant community composition across environmental gradients in spruce‐fir forests
Authors: Stehn Sarah E. , Webster Christopher R. , Jenkins Michael A. , Jose Shibu 
Published: June 2011

AbstractWe examined the influence of vegetation structure and soil chemistry on post‐adelgid, ground‐layer plant communities in high‐elevation forests of the southern Appalachian Mountains. Specifically, we hypothesized that post‐disturbance community composition and diversity would vary along a gradient of soil acidity and other soil characteristics influenced by acid deposition. Ground‐layer vegetation and soils were sampled on 60 randomly located nested vegetation plots in the spruce‐fir (Picea abies) zone of Great Smoky Mountains National Park, TN and NC, USA. To capture a range of deposition levels, plot placement was stratified based on modeled acid deposition classes. Ordination and multiple regression results showed that ground‐layer composition and diversity were negatively associated with acidity of the A horizon and the presence of ericaceous shrubs (i.e., Rhododendron spp.). A strong correspondence between soil acidity and ericaceous shrub cover was also observed, suggesting that soil acidity may be, in conjunction with overstory disturbance resulting from chronic acid deposition and adelgid induced mortality, an important driver of ericaceous shrub thicket expansion. Slow‐decaying, acidic ericaceous litter may also induce a positive feedback resulting in enhanced acidification.
Technological Factors Affecting Sterols in Australian Olive Oils
Authors: Guillaume Claudia , Ravetti Leandro , Ray Debashree Lala , Johnson Joshua 
Published: June 2011

AbstractSterols are important lipids related to the quality of olive oil and broadly used for checking its genuineness. Recent analyses have identified that some Australian olive oils would not meet international standards for total content of sterols or for certain individual components. Several research works indicate that there are some significant correlations between cultural and processing practices and sterols content and composition. In this work the horticultural and processing practices that may have an impact on the sterol content and profile of the most important Australian varieties were analysed. The information generated with this study aims to solve a legislation problem as well as maximising the nutritional and health benefits of Australian olive oils. The evaluation was undertaken using three different varieties and the processing practices evaluated were: irrigation, fruit size, maturity, malaxing time, malaxing temperature and delays between harvest and process. The total content of sterols and their composition in olive oil is strongly influenced by genetic factors and year. Processing practices particularly affect triterpene dialcohols and stigmasterol while horticultural practices and fruit characteristics tend to affect more significantly other sterols such as β‐sitosterol, sitostanol, Δ5‐avenasterol and Δ7‐avenasterol.
Frying Performance of Canola Oil Triacylglycerides as Affected by Vegetable Oils Minor Components
Authors: Aladedunye Felix A. , Przybylski R. 
Published: June 2011

AbstractThe endogenous minor components from canola, rice bran, sesame and palm oils including selected phospholipids, and various combinations of tocopherol isomers were tested during frying using canola oil triacylglycerols as the frying medium. Thermo‐oxidative degradation was assessed by measurement of the total polar components, the rate of volatile carbonyl compounds and 4‐hydroxynonenal formation. All the tested minor components protected to a different extent canola triacylglycerides from thermo‐oxidative degradation during frying. No significant differences were observed in the protection of the triacylglycerides among all the tested tocopherol isomers and their mixtures. Irrespective of the composition of tocopherol homologous, an increase in the added amounts above 1,000 μg/g did not improve protection. Minor components isolated from rice bran and sesame oils offered better protection during canola triacylglycerides frying than endogenous minor components isolated from canola oil. When 0.2% phosphatidylcholine or phosphatidylethanolamine was added to the canola triacylglycerides, the amount of formed polar components decreased twice as compared to the tocopherol isomers. Accordingly, by optimizing the composition and the concentration of the endogenous minor components, the frying performance of oil can be significantly enhanced.
Responsive Survey Design, Demographic Data Collection, and Models of Demographic Behavior
Authors: Axinn William G. , Link Cynthia F. , Groves Robert M. 
Published: June 2011

Abstract
To address declining response rates and rising data-collection costs, survey methodologists have devised new techniques for using process data (“paradata”) to address nonresponse by altering the survey design dynamically during data collection. We investigate the substantive consequences of responsive survey design—tools that use paradata to improve the representative qualities of surveys and control costs. By improving representation of reluctant respondents, responsive design can change our understanding of the topic being studied. Using the National Survey of Family Growth Cycle 6, we illustrate how responsive survey design can shape both demographic estimates and models of demographic behaviors based on survey data. By juxtaposing measures from regular and responsive data collection phases, we document how special efforts to interview reluctant respondents may affect demographic estimates. Results demonstrate the potential of responsive survey design to change the quality of demographic research based on survey data.
The Determinants of Neighborhood Satisfaction: Racial Proxy Revisited
Authors: Swaroop Sapna , Krysan Maria 
Published: June 2011

AbstractUnderstanding the factors that drive individuals’ residential preferences is a critical issue in the study of racial segregation. An important debate within this field is whether individuals—especially whites—prefer to live in predominantly white neighborhoods because they wish to avoid the social problems that may be more likely to occur in predominantly black neighborhoods (i.e., the racial proxy hypothesis) or because of racial factors that go beyond these social class–related characteristics. Through a multilevel analysis of data from the 2004–2005 Chicago Area Study and several administrative sources, we assess the extent to which the racial proxy hypothesis describes neighborhood satisfaction among whites, African Americans, and Latinos living across a broad range of neighborhood contexts. The racial proxy perspective applies weakly to whites’ satisfaction: whites report less satisfaction in neighborhoods with more minority residents, and only some of their dissatisfaction can be attributed to local social characteristics. The racial proxy hypothesis applies more strongly to blacks’ and Latinos’ satisfaction. In some cases, especially for Latinos, higher levels of satisfaction in integrated neighborhoods can largely be attributed to the fact that these places have better socioeconomic conditions and fewer social problems than predominantly minority communities. At the same time, effects of racial/ethnic composition persist in unique and somewhat divergent ways for blacks and Latinos, supporting the assertion that racial composition matters, above and beyond its relation to social class. Taken together, these findings suggest that individuals balance both socioeconomic and race-related concerns in their residential preferences.
Association of clinical findings of temporomandibular disorders (TMD) with self‐reported musculoskeletal pains
Authors: Sipilä Kirsi , Suominen Anna Liisa , Alanen Pentti , Heliövaara Markku , Tiittanen Pekka , Könönen Mauno 
Published: June 2011

AbstractBackground and aims: Temporomandibular disorders (TMD) can be related to self‐reported musculoskeletal pains. The aim of the study was to investigate the association of clinical findings of TMD with self‐reported pain in other parts of the body, and to discriminate pain clusters according to definite profiles of pain conditions including TMD among subjects in general population.Methods: A nationally representative Health 2000 Survey was carried out in 2000–2001 in Finland. The data were obtained from 6227 subjects aged ≥30 years. Information about pain in different parts of the body was collected from a questionnaire. The associations between clinically assessed TMD findings and pain in other areas were analyzed using chi‐square test and logistic regression analyses. Latent class analysis (LCA) was used to form natural clusters, i.e., groups in which the individuals had similar profiles of pain conditions.Results: Masticatory muscle pain on palpation associated with back, neck and shoulder pain and pain in joints. Temporomandibular joint (TMJ) pain on palpation associated with back, neck, shoulder and other joint pain. These associations did not change essentially after adjustment for confounders. After clustering of the study population with the LCA, 5.8% of the study population showed a multiple pain condition linked with TMD findings. Female gender, intermediate/poor self‐reported health and presence of a longstanding illness increased the probability to belong to this cluster.Conclusions: TMD findings associate with pain in several locations. Female gender and presence of impaired health were particularly related to occurrence of multiple pain conditions.
Early psychosis treatment in an integrated model within an adult mental health service
Authors: Petrakis M. , Penno S. , Oxley J. , Bloom H. , Castle D. 
Published: June 2011

AbstractObjectiveTo compare the treatment of patients with early psychosis, 2 years after the introduction of an integrated model of enhanced management within a public adult mental health service, with an historic cohort from the same service.MethodVariables examined in the 2001 cohort were compared with 2008 patients. Computer database review and a file audit were conducted for all patients with early psychosis across the first 2 years of the program.ResultsCompared to the historic cohort, patients in the current cohort were 24% less likely to have been admitted (P = 0.004). There were statistically significant reductions in involuntary status and use of a locked unit. Rates of police involvement in admission and use of seclusion were also reduced, though this trend was not significant. Average length of stay was reduced. Median duration of untreated psychosis was 3 months in both 2001 and 2008 cohorts.ConclusionsThe introduction of an integrated model of management within an area mental health service for patients with early psychosis contributed to significant reductions in admissions, involuntary status and use of a locked ward. The data suggests that enhanced treatment of early psychosis patients can be offered within generic services.
Comparison of quality‐of‐life changes in patients with stress urinary incontinence after midurethral sling placement
Authors: Shalom Dara F. , Klapper Allan S. , Lin Stephanie N. , Winkler Harvey A. 
Published: June 2011

AbstractObjectiveTo compare changes in quality of life for women undergoing either suprapubic or transvaginal midurethral sling placement for stress urinary incontinence (SUI).MethodsA retrospective cohort study was conducted involving 113 patients who underwent transvaginal or suprapubic midurethral sling placement for SUI over 2 years at a US institution. All patients completed a short form of the urogenital distress inventory (UDI‐6) questionnaire preoperatively and postoperatively. Preoperative and postoperative UDI‐6 scores were compared between the 2 groups. Data were analyzed using the Mann‐Whitney U test and the Fisher exact test.ResultsA midurethral sling was placed using the suprapubic approach in 70 patients, and 43 patients underwent the procedure using the transvaginal approach. Preoperatively, there was no statistical difference between mean UDI‐6 scores for the suprapubic versus the transvaginal group (48.5 versus 51.0 P = 0.9). Postoperatively, patients who underwent a suprapubic procedure had significantly lower mean UDI‐6 scores than those who underwent a transvaginal procedure (10.6 versus 17.0; P < 0.005).ConclusionSuprapubic midurethral sling placement was associated with a significantly greater quality of life postoperatively compared with the transvaginal procedure.
Vaginal support as determined by levator ani defect status 6 weeks after primary surgery for pelvic organ prolapse
Authors: Morgan Daniel M. , Larson Kindra , Lewicky‐Gaupp Christina , Fenner Dee E. , DeLancey John O.L. 
Published: June 2011

AbstractObjectiveTo evaluate whether major levator ani muscle defects were associated with differences in postoperative vaginal support after primary surgery for pelvic organ prolapse (POP).MethodsA retrospective chart review of a subgroup of patients in the Organ Prolapse and Levator (OPAL) study. Of the 247 women recruited into OPAL, 107 underwent surgery for prolapse and were the cohort for the present analysis. Major levator ani defects were diagnosed when more than 50% of the pubovisceral muscle was missing on MRI. Postoperative vaginal support was assessed via POP‐quantification system. Postoperative anatomic outcome was analyzed according to levator ani defect status, as determined by MRI.ResultsSupport of the anterior vaginal wall 2 cm above the hymen occurred among 62% of women with normal levator ani muscles/minor defects and 35% of those with major defects. Support of the anterior wall 1 cm above the hymen occurred among 32% women with normal muscles /minor defects and 59% of those with major defects. Levator ani defects were not associated with differences in postoperative apical/posterior vaginal support.ConclusionSix weeks after primary surgery for prolapse, women with normal levator ani muscles/minor defects had better anterior vaginal support than those with major levator defects.
Forced and coerced sterilization of women in Europe
Authors: Zampas Christina , Lamačková Adriana 
Published: June 2011

AbstractHuman rights provisions in laws set by international treaties and national legislatures make individuals’ informed and freely given consent a precondition to the legality of their sterilization. Nevertheless, evidence shows that sterilizations have been undertaken by forceful means or coerced acceptance, to which women do not genuinely consent. The women are often members of ethnic minorities in their countries, such as Roma women, or adolescent or disabled women. Some European governments have acknowledged their responsibility for human rights abuses by forced and coerced sterilization of vulnerable women, and committees established by international human rights treaties to monitor states’ compliance with their standards are increasingly vigilant to expose and condemn wrongful sterilization. For instance, the committee monitoring compliance with the Convention on the Elimination of All Forms of Discrimination against Women and the Council of Europe's Commissioner for Human Rights provide guidance for the prevention of violations.
Keeping it all without being buried alive: Understanding product retention tendency
Authors: Haws Kelly L. , Naylor Rebecca Walker , Coulter Robin A. , Bearden William O. 
Published: June 2011

AbstractThis research introduces product retention tendency, a consumer lifestyle trait characterized by an individual's propensity to retain consumption‐related possessions. We develop a parsimonious measure of product retention tendency. Next, we report on the results of two studies designed to contrast product retention tendency with clinical compulsive hoarding, examining the relationships between these different types of keeping behavior as related to waste avoidance and product attachment tendencies. Three experimental studies examine the relationship between product retention tendency and the decision to retain versus relinquish different types of possessions, including used and in‐ need‐of‐repair durables, as well as perishable possessions.
Leveraging Biomarker Platforms and Systems Biology for Rehabilomics and Biologics Effectiveness Research
Authors: Kobeissy Firas H. , Guingab‐Cagmat Joy D. , Razafsha Mahdi , O'Steen Laura , Zhang Zhiqun , Hayes Ronald L. , Chiu Wen‐Ta , Wang Kevin K.W. 
Published: June 2011

AbstractAlthough traumatic brain injury (TBI) remains a major health problem, with approximately 2 million incidents occurring annually in the United States, no therapeutic agents to treat TBI have been approved by the Food and Drug Administration despite several clinical trials. It is estimated that 3.5 million Americans now have a lifelong condition that might be termed “chronic traumatic brain injury disease.” Some health care providers categorize TBI as an “event” for which patients require brief periods of rehabilitation with no further treatment. On the contrary, TBI should be seen as a chronic disease process that fits the World Health Organization definition as being a non‐reversible pathologic condition requiring special rehabilitation training. Among the major obstacles that contribute to this type of misconception is the absence of brain injury–specific diagnostic biomarker(s) that can indicate and monitor the long‐term health status of patients with TBI after use of conventional therapeutics and a rehabilitation process. It is of interest that recent advances in genomics, proteomics, and systems biology have enabled us to use these high throughput–based approaches in developing biomarkers and therapeutic targets in the area of TBI. One aim of this article is to provide an overview that evaluates the current status of TBI biomarker discovery using neuroproteomics/systems biology techniques, along with their clinical utilization. In addition, we discuss the need for strengthening the role of biomarker‐based neuroproteomics/systems biology and its potential utility in the field of rehabilitation, which would lead to the establishment of rehabilomics studies, where biomarkers would indicate and predict the long‐term efficacy and health status of patients with chronic TBI conditions.
Biological Basis of Exercise‐based Treatments: Spinal Cord Injury
Authors: Michele Basso D. , Hansen Christopher N. 
Published: June 2011

AbstractDespite intensive neurorehabilitation, extensive functional recovery after spinal cord injury is unattainable for most individuals. Optimal recovery will likely depend on activity‐based, task‐specific training that personalizes the timing of intervention with the severity of injury. Exercise paradigms elicit both beneficial and deleterious biophysical effects after spinal cord injury. Modulating the type, intensity, complexity, and timing of training may minimize risk and induce greater recovery. This review discusses the following: (a) the biological underpinning of training paradigms that promote motor relearning and recovery, and (b) how exercise interacts with cellular cascades after spinal cord injury. Clinical implications are discussed throughout.