bluuebunny/crossref_metadata_2025_split huggingface dataset:
Temporal Trends in Recording of Diabetes on Death Certificates
Authors: McEwen Laura N. , Karter Andrew J. , Curb J. David , Marrero David G. , Crosson Jesse C. , Herman William H. 
Published: June 2011

OBJECTIVE
To determine the frequency that diabetes is reported on death certificates of decedents with known diabetes and describe trends in reporting over 8 years.

RESEARCH DESIGN AND METHODS
Data were obtained from 11,927 participants with diabetes who were enrolled in Translating Research into Action for Diabetes, a multicenter prospective observational study of diabetes care in managed care. Data on decedents (N = 2,261) were obtained from the National Death Index from 1 January 2000 through 31 December 2007. The primary dependent variables were the presence of the ICD-10 codes for diabetes listed anywhere on the death certificate or as the underlying cause of death.

RESULTS
Diabetes was recorded on 41% of death certificates and as the underlying cause of death for 13% of decedents with diabetes. Diabetes was significantly more likely to be reported on the death certificate of decedents dying of cardiovascular disease than all other causes. There was a statistically significant trend of increased reporting of diabetes as the underlying cause of death over time (P &lt; 0.001), which persisted after controlling for duration of diabetes at death. The increase in reporting of diabetes as the underlying cause of death was associated with a decrease in the reporting of cardiovascular disease as the underlying cause of death (P &lt; 0.001).

CONCLUSIONS
Death certificates continue to underestimate the prevalence of diabetes among decedents. The increase in reporting of diabetes as the underlying cause of death over the past 8 years will likely impact estimates of the burden of diabetes in the U.S.
A Prospective Study of Prepregnancy Dietary Iron Intake and Risk for Gestational Diabetes Mellitus
Authors: Bowers Katherine , Yeung Edwina , Williams Michelle A. , Qi Lu , Tobias Deirdre K. , Hu Frank B. , Zhang Cuilin 
Published: June 2011

OBJECTIVE
It is important to identify modifiable factors that may lower gestational diabetes mellitus (GDM) risk. Dietary iron is of particular interest given that iron is a strong prooxidant, and high body iron levels can damage pancreatic β-cell function and impair glucose metabolism. The current study is to determine if prepregnancy dietary and supplemental iron intakes are associated with the risk of GDM.

RESEARCH DESIGN AND METHODS
A prospective study was conducted among 13,475 women who reported a singleton pregnancy between 1991 and 2001 in the Nurses’ Health Study II. A total of 867 incident GDM cases were reported. Pooled logistic regression was used to estimate the relative risk (RR) of GDM by quintiles of iron intake controlling for dietary and nondietary risk factors.

RESULTS
Dietary heme iron intake was positively and significantly associated with GDM risk. After adjusting for age, BMI, and other risk factors, RRs (95% CIs) across increasing quintiles of heme iron were 1.0 (reference), 1.11 (0.87–1.43), 1.31 (1.03–1.68), 1.51 (1.17–1.93), and 1.58 (1.21–2.08), respectively (P for linear trend 0.0001). The multivariate adjusted RR for GDM associated with every 0.5-mg per day of increase in intake was 1.22 (1.10–1.36). No significant associations were observed between total dietary, nonheme, or supplemental iron intake and GDM risk.

CONCLUSIONS
These findings suggest that higher prepregnancy intake of dietary heme iron is associated with an increased GDM risk.
Clinical Outcomes of Photoastigmatic Refractive Keratectomy for the Correction of Residual Refractive Errors Following Cataract Surgery
Authors: Kamiya Kazutaka , Umeda Kyoko , Ando Wakako , Igarashi Akihito , Shimizu Kimiya 
Published: June 2011

Purpose:
To assess the clinical outcomes of photoastigmatic refractive keratectomy (PARK) for the correction of residual refractive errors after cataract surgery.

Methods:
This study evaluated 88 eyes of 66 consecutive patients with mean spherical equivalent refraction of −3.16±1.71 diopters (D) who underwent PARK to correct refractive errors after phacoemulsification with intraocular lens (IOL) implantation. Patient age at the time of surgery was 65.2±12.7 years. Safety, efficacy, predictability, stability, and adverse events of the surgery were assessed 1, 3, 6, and 12 months postoperatively.

Results:
At 1 year postoperatively, uncorrected distance visual acuity and corrected distance visual acuity were 0.08±0.16 logMAR (Snellen 20/25) and −0.08±0.11 logMAR (Snellen 20/16), respectively. Safety and efficacy indices were 1.08±0.25 and 0.76±0.28, respectively. At 1 year, 68% of eyes were within ±0.50 D and 88% were within ±1.00 D of targeted correction. Manifest refraction changes of −0.06±1.06 D occurred from 1 week to 1 year. No vision-threatening complications occurred during the observation period.

Conclusions:
Photoastigmatic refractive keratectomy is safe and moderately effective in the correction of residual refractive errors in pseudophakic eyes, suggesting its viability as a surgical option for the treatment of such eyes.
Novel Immunogenic Peptides Elicit Systemic Anaphylaxis in Mice: Implications for Peptide Vaccines
Authors: Smith Claire Mary , Bradding Peter , Neill Daniel Robert , Baxendale Helen , Felici Franco , Andrew Peter William 
Published: June 2011

Abstract
Peptide-based therapies are showing increasing potential for the development of vaccines and in the treatment of many important diseases. We previously reported two peptide conjugate vaccines that protected mice against pneumococcal disease. During this study, we observed an unexpected phenomenon; several vaccine candidates induced a rapid, fatal anaphylaxis after booster injection of the peptide conjugate. Further investigation indicated the reaction was mediated by the production of peptide-specific IgE and the release of histamine. Notably, among seven peptides tested, all of which bound the same mAb that selected them from a phage library, only four elicited this severe reaction. Sequence alignment analysis of all peptides revealed unique clusters of acidic amino acid residues in the allergenic peptides. Substitution of the acidic amino acid residues, ED, of peptide MP2 with their amine equivalents, QN, eliminated the anaphylactic effects but did not affect the production of peptide-specific IgG. These results have important implications for both the study of allergens and the development of future peptide-based therapies.
TLR2 Ligand Induces Protection against Cerebral Ischemia/Reperfusion Injury via Activation of Phosphoinositide 3-Kinase/Akt Signaling
Authors: Lu Chen , Liu Li , Chen Yuling , Ha Tuanzhu , Kelley Jim , Schweitzer John , Kalbfleisch John H. , Kao Race L. , Williams David L. , Li Chuanfu 
Published: June 2011

Abstract
This study examined the effect of TLR2 activation by its specific ligand, Pam3CSK4, on cerebral ischemia/reperfusion (I/R) injury. Mice (n = 8/group) were treated with Pam3CSK4 1 h before cerebral ischemia (60 min), followed by reperfusion (24 h). Pam3CSK4 was also given to the mice (n = 8) 30 min after ischemia. Infarct size was determined by triphenyltetrazolium chloride staining. The morphology of neurons in brain sections was examined by Nissl staining. Pam3CSK4 administration significantly reduced infarct size by 55.9% (p &lt; 0.01) compared with untreated I/R mice. Therapeutic treatment with Pam3CSK4 also significantly reduced infarct size by 55.8%. Morphologic examination showed that there was less neuronal damage in the hippocampus of Pam3CSK4-treated mice compared with untreated cerebral I/R mice. Pam3CSK4 treatment increased the levels of Hsp27, Hsp70, and Bcl2, and decreased Bax levels and NF-κB–binding activity in the brain tissues. Administration of Pam3CSK4 significantly increased the levels of phospho-Akt/Akt and phospho-GSK-3β/GSK-3β compared with untreated I/R mice. More significantly, either TLR2 deficiency or PI3K inhibition with LY29004 abolished the protection by Pam3CSK4. These data demonstrate that activation of TLR2 by its ligand prevents focal cerebral ischemic damage through a TLR2/PI3K/Akt-dependent mechanism. Of greater significance, these data indicate that therapy with a TLR2-specific agonist during cerebral ischemia is effective in reducing injury.
The Value of Future Earnings in Perfect Foresight Equilibrium
Authors: Gilbert Scott Dale 
Published: June 2011

Abstract
The present work considers the problem of valuing a future income stream in a perfect foresight economy. In this setting, with competitive equilibrium in labor and asset markets, market valuation of labor-generated income streams can be very simple. However, it can also be undone by moral hazard, in which case valuation may be based instead on fair compensation. I show that perfect foresight valuation emerges somewhat imperfectly in the forensic economics literature. To apply this type of valuation, the economist must form an expectation E[P] about perfect foresight price P. I consider several models of this expectation, some of which yield standard present value equations. I find that, while standard equations “fit” historical data well in some respects, they miss some dynamics that are better captured by more advanced econometric methods.
Rubber, 11. Testing
Authors: Koopmann Rüdiger , Neu Josef , Brück Dieter 
Published: June 2011

AbstractThe article contains sections titled:1.Purpose, Scope, and Limitations of Testing2.Physical and Mechanical Tests2.1.Test of the Viscoelasticity of Vulcanized and Unvulcanized Materials2.2.Tests on Unvulcanized Materials2.2.1.Rheometric Tests2.2.2.Curemetric Tests2.2.3.Special Tests2.3.Tests on Vulcanized Materials2.3.1.Properties of the Rubber2.3.2.Endurance and Stability2.4.Physical Material Constants3.Electrical Tests4.Rubber Analysis4.1.Compound Formulation4.2.Polymer Analysis4.3.Filler Analysis4.4.Extract Analysis4.5.Special Analyses
Prediction of Vibrational Spectra fromAbInitio Theory
Authors: Breidung Jürgen , Thiel Walter 
Published: June 2011

AbstractAb initio electronic structure theory provides potential energy and dipole moment surfaces that can be used to compute rovibrational term values and transition moments, either by normal mode analysis followed by rovibrational perturbation theory or through variational calculations. The accuracy of the theoretical spectra thus generated depends on the level of electronic structure theory and the nuclear motion treatment applied. This review surveys the currently available theoretical methods and their accuracy. Case studies are discussed to illustrate the present state of the art.
Similarity searching
Authors: Stumpfe Dagmar , Bajorath Jürgen 
Published: June 2011

AbstractSimilarity searching is one of the traditional and most widely applied approaches in chemical and pharmaceutical research to select compounds with desired properties from databases. The computational efficiency of many (but not all) similarity search techniques has further increased their popularity as compound databases began to rapidly grow in size. Different methods have been developed for small molecule similarity searching. However, foundations and intrinsic limitations of similarity searching are often not well understood, although a number of similarity methods are rather simplistic. Regardless of methodological details, all similarity search approaches depend on how molecular similarity is evaluated and quantified. In its essence, molecular similarity is a subjective concept and much dependent on how we represent and view molecular structures. Moreover, trying to understand the relationship between molecular similarity, however assessed, and structure‐dependent properties including, first and foremost, biological activity continues to be a challenging problem. Consequently, although similarity searching usually provides a quantitative readout and a ranking of compounds relative to chosen reference molecules, predicting structure–activity relationships on the basis of calculated similarity values often involves subjective criteria and chemical intuition. Thus, similarity searching is still far from being a routine application in database mining. In this review, we first discuss important principles underlying similarity searching, describe its tasks, and introduce major categories of search methods. Then, we focus on molecular fingerprints, the design and application of which can be regarded as a paradigm for the similarity search field. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 260‐282 DOI: 10.1002/wcms.23This article is categorized under:

Computer and Information Science > Databases and Expert Systems
Mixed quantum mechanics and molecular mechanics methods: Looking inside proteins
Authors: Wallrapp Frank H. , Guallar Victor 
Published: June 2011

AbstractMixed quantum mechanics and molecular mechanics (QM/MM) techniques, wherein the active site is treated with a robust ab initio quantum mechanics methodology and the remainder of the protein is modeled at the molecular mechanics level, offer a valuable tool for looking inside enzymes. We present here a short summary of recent QM/MM applications. We discuss the capabilities of this technology focusing in the main three steps when modeling enzymes: building a model, conformational sampling, and mapping the chemical process. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 315‐322 DOI: 10.1002/wcms.27This article is categorized under:

Structure and Mechanism > Computational Biochemistry and Biophysics
Natural bond orbital methods
Authors: Glendening Eric D. , Landis Clark R. , Weinhold Frank 
Published: June 2011

AbstractNatural bond orbital (NBO) methods encompass a suite of algorithms that enable fundamental bonding concepts to be extracted from Hartree‐Fock (HF), Density Functional Theory (DFT), and post‐HF computations. NBO terminology and general mathematical formulations for atoms and polyatomic species are presented. NBO analyses of selected molecules that span the periodic table illustrate the deciphering of the molecular wavefunction in terms commonly understood by chemists: Lewis structures, charge, bond order, bond type, hybridization, resonance, donor–acceptor interactions, etc. Upcoming features in the NBO program address ongoing advances inab initiocomputing technology and burgeoning demands of its user community by introducing major new methods, keywords, and electronic structure system/NBO communication enhancements. © 2011 John Wiley & Sons, Ltd.This article is categorized under:Structure and Mechanism > Molecular Structures
Understanding drug‐likeness
Authors: Ursu Oleg , Rayan Anwar , Goldblum Amiram , Oprea Tudor I. 
Published: June 2011

Abstract‘Drug‐likeness’, a qualitative property of chemicals assigned by experts committee vote, is widely integrated into the early stages of lead and drug discovery. Its conceptual evolution paralleled work related to Pfizer's ‘rule of five’ and lead‐likeness, and is placed within this framework. The discrimination between ‘drugs’ (represented by a collection of pharmaceutically relevant small molecules, some of which are marketed drugs) and ‘nondrugs’ (typically, chemical reagents) is possible using a wide variety of statistical tools and chemical descriptor systems. Here we summarize 18 papers focused on drug‐likeness, and provide a comprehensive overview of progress in the field. Tools that estimate drug‐likeness are valuable in the early stages of lead discovery, and can be used to filter out compounds with undesirable properties from screening libraries and to prioritize hits from primary screens. As the goal is, most often, to develop orally available drugs, it is also useful to optimize drug‐like pharmacokinetic properties. We examine tools that evaluate drug‐likeness and some of their shortcomings, challenges facing these tools, and address the following issues: What is the definition of drug‐likeness and how can it be utilized to reduce attrition rate in drug discovery? How difficult is it to distinguish drugs from nondrugs? Are nondrug datasets reliable? Can we estimate oral drug‐likeness? We discuss a drug‐like filter and recent advances in the prediction of oral drug‐likeness. The heuristic aspect of drug‐likeness is also addressed. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 760–781 DOI: 10.1002/wcms.52This article is categorized under:

Computer and Information Science > Chemoinformatics
Relativistic Douglas–Kroll–Hess theory
Authors: Reiher Markus 
Published: June 2011

AbstractRelativistic effects on molecular properties and energies are ubiquitous in chemistry. Their consideration in quantum chemical calculations requires Dirac's theory of the electron, whose application is not without obstacles. Douglas–Kroll–Hess theory accomplishes a decoupling of positive‐ and negative‐energy eigenstates of the Dirac one‐electron Hamiltonian by an expansion in the external potential. At low orders, this expansion already converges and provides efficient relativistic Hamiltonians to be used in routine quantum chemical calculations. The basic principles of the approach are reviewed, and most recent developments are discussed. © 2011 John Wiley & Sons, Ltd.This article is categorized under:

Electronic Structure Theory > Ab Initio Electronic Structure Methods
Explicitly correlated electronic structure theory from R12/F12 ansätze
Authors: Ten‐no Seiichiro , Noga Jozef 
Published: June 2011

AbstractFundamental aspects of the explicitly correlated R12 and F12 theories are summarized in the perspective of recent advances related to our contribution in this field. Starting from the basics of pair functions and second quantized formulations, the R12/F12 ansätze have been applied to MP2, coupled‐cluster, and equation of motion coupled‐cluster theories. Emphasis is given to approaches that use the rational generator to create the exact cusp conditions (SP ansatz). Computational aspects of the evaluation of many‐electron integrals are also discussed in conjunction with the use of the Slater‐type geminal, which is the predominant choice for the correlation factor in modern R12/F12 theories. © 2011 John Wiley & Sons, Ltd.This article is categorized under:

Electronic Structure Theory > Ab Initio Electronic Structure Methods
Global optimization
Authors: Hartke Bernd 
Published: June 2011

AbstractThe current status of global optimization in computational molecular science is characterized in this article by focusing on one particular area, evolutionary algorithms applied to cluster structure optimization. Other algorithms and application areas are also mentioned briefly, indicating a widespread use of global optimization techniques in every conceivable branch of computational molecular science. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 879–887 DOI: 10.1002/wcms.70This article is categorized under:

Structure and Mechanism > Molecular Structures
Paleoecology of mangroves along the Sibun River, Belize
Authors: Monacci Natalie M. , Meier-Grünhagen Ursula , Finney Bruce P. , Behling Hermann , Wooller Matthew J. 
Published: June 2011

AbstractThis study examines a sediment core (SR-63) from a mangrove ecosystem along the Sibun River in Belize, which is subject to both changes in sea-level and in the characteristics of the river's drainage basin. Radiocarbon dates from the core show a decreased sedimentation rate from ~ 6 ka to 1 cal ka BP and a marked change in lithology from primarily mangrove peat to fluvial-derived material at ~ 2.5 cal ka BP. Changes in the sedimentation rates observed in mangrove ecosystems offshore have previously been attributed to changes in relative sea-level and the rate of sea-level rise. Pollen analyses show a decreased abundance of Rhizophora (red mangrove) pollen and an increased abundance of Avicennia (black mangrove) pollen and non-mangrove pollen coeval with the decreased sedimentation rates. Elemental ratios ([N:C]a) and stable isotope analyses (δ15N and δ13C) show that changes in the composition of the organic material are also coeval with the change in lithology. The decrease in sedimentation rate at the site of core SR-63 and at offshore sites supports the idea that regional changes in hydrology occurred during the Holocene in Belize, influencing both mainland and offshore mangrove ecosystems.
Effect of adiposity on vitamin D status and the 25-hydroxycholecalciferol response to supplementation in healthy young and older Irish adults
Authors: Kirsty Forsythe L. , Livingstone M. Barbara E. , Barnes Maria S. , Horigan Geraldine , McSorley Emeir M. , Bonham Maxine P. , Magee Pamela J. , Hill Tom R. , Lucey Alice J. , Cashman Kevin D. , Kiely Mairead , Strain J. J. , Wallace Julie M. W. 
Published: June 2011

There is increasing epidemiological evidence linking sub-optimal vitamin D status with overweight and obesity. Although increasing BMI and adiposity have also been negatively associated with the change in vitamin D status following supplementation, results have been equivocal. The aim of this randomised, placebo-controlled study was to investigate the associations between anthropometric measures of adiposity and the wintertime serum 25-hydroxycholecalciferol (25(OH)D) response to 15 μg cholecalciferol per d in healthy young and older Irish adults. A total of 110 young adults (20–40 years) and 102 older adults ( ≥ 64 years) completed the 22-week intervention with >85 % compliance. The change in 25(OH)D from baseline was calculated. Anthropometric measures of adiposity taken at baseline included height, weight and waist circumference (WC), along with skinfold thickness measurements to estimate fat mass (FM). FM was subsequently expressed as FM (kg), FM (%), FM index (FMI (FM kg/height m2)) and as a percentage ratio to fat-free mass (FFM). In older adults, vitamin D status was inversely associated with BMI (kg/m2), WC (cm), FM (kg and %), FMI (kg/m2) and FM:FFM (%) at baseline (r − 0·33, − 0·36, − 0·33, − 0·30, − 0·33 and − 0·27, respectively, all P values < 0·01). BMI in older adults was also negatively associated with the change in 25(OH)D following supplementation (β − 1·27, CI − 2·37, − 0·16, P = 0·026); however, no such associations were apparent in younger adults. Results suggest that adiposity may need to be taken into account when determining an adequate wintertime dietary vitamin D intake for healthy older adults residing at higher latitudes.
Chronic dietary supplementation of proanthocyanidins corrects the mitochondrial dysfunction of brown adipose tissue caused by diet-induced obesity in Wistar rats
Authors: Pajuelo David , Quesada Helena , Díaz Sabina , Fernández-Iglesias Anabel , Arola-Arnal Anna , Bladé Cinta , Salvadó Josepa , Arola Lluís 
Published: June 2011

The present study aims to determine the effects of grape seed proanthocyanidin extract (GSPE) on brown adipose tissue (BAT) mitochondrial function in a state of obesity induced by diet. Wistar male rats were fed with a cafeteria diet (Cd) for 4 months; during the last 21 d, two groups were treated with doses of 25 and 50 mg GSPE/kg body weight. In the BAT, enzymatic activities of citrate synthase, cytochrome c oxidase (COX) and ATPase were determined and gene expression was analysed by real-time PCR. The mitochondrial function of BAT was determined in fresh mitochondria by high-resolution respirometry using both pyruvate and carnitine–palmitoyl-CoA as substrates. The results show that the Cd causes an important decrease in the gene expression of sirtuin 1, nuclear respiratory factor 1, isocitrate dehydrogenase 3γ and COX5α and, what is more telling, decreases the levels of mitochondrial respiration both with pyruvate and canitine–palmitoyl-CoA. Most of these parameters, which are indicative of mitochondrial dysfunction due to diet-induced obesity, are improved by chronic supplementation of GSPE. The beneficial effects caused by the administration of GSPE are exhibited as a protection against weight gain, in spite of the Cd the rats were fed. These data indicate that chronic consumption of a moderate dose of GSPE can correct an energy imbalance in a situation of diet-induced obesity, thereby improving the mitochondrial function and thermogenic capacity of the BAT.