bluuebunny/crossref_metadata_2025_split huggingface dataset:
Electronic structures and chemical bonding in 4d transition metal monohalides
Authors: Cheng L. , Wang M. Y. , Wu Z. J. , Su Z. M. 
Published: April 2007

AbstractBond distances, vibrational frequencies, dipole moments, dissociation energies, electron affinities, and ionization potentials of MX (XM = Y‐Cd, X = F, Cl, Br, I) molecules in neutral, positively, and negatively charged ions were studied by density functional method, B3LYP. The bonding patterns were analyzed and compared with both the available data and across the series. It was found that besides ionic component, covalent bonds are formed between the 4d transition metal s, d orbitals, and the p orbital of halogen. For both neutral and charged molecules, the fluorides have the shortest bond distance, iodides the longest. Although the opposite situation is observed for vibrational frequency, that is, fluorides have the largest value, iodides the smallest. For neutral and anionic species, the dissociation energy tends to decrease with the increasing atomic number from Y to Cd, suggesting the decreasing or weakening of the bond strength. For cationic species, the trend is observed from Y to Ag. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
Geometry optimization using generalized, chemically meaningful constraints
Authors: Budzelaar Peter H. M. 
Published: April 2007

AbstractAn external geometry optimizer (BOptimize) is described that can be used together with a number of existing quantum‐chemical codes (Gaussian, Gamess‐UK, Turbomole, ADF, Orca, Priroda, Spartan‐PM3, Mopac) and allows flexible and general constrained optimizations. Some details of the implementation are discussed, and examples are provided of constrained optimizations that would be difficult or impossible to perform with existing optimizers. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
Inhibitor docking screened by the modified SAFE_p scoring function: Application to cyclic urea HIV‐1 PR inhibitors
Authors: Vilar Santiago , Villaverde M. Carmen , Sussman Fredy 
Published: April 2007

AbstractOur laboratory has in the past developed a method for the prediction of ligand binding free energies to proteins, referred to as SAFE_p (Solvent free energy predictor). Previously, we have applied this protocol for the prediction of the binding free energy of peptidic and cyclic urea HIV‐1 PR inhibitors, whose X‐ray structures bound to enzyme are known. In this work, we present the first account of a docking simulation, where the ligand conformations were screened and inhibitor ranking was predicted on the basis of a modified SAFE_p approach, for a set of cyclic urea‐HIV‐1 PR complexes whose structures are not known. We show that the optimal dielectric constant for docking is rather high, in line with the values needed to reproduce some protein residue properties, like pKa's. Our protocol is able to reproduce most of the observed binding ranking, even in the case that the components of the equation are not fitted to experimental data. Partition of the binding free energy into pocket and residue contributions sheds light into the importance of the inhibitor's fragments and on the prediction of “hot spots” for resistance mutations. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
Preparation and characterization of a novel activated carbon‐supported N‐doped visible light response photocatalyst (TiO2−xNy/AC)
Authors: Liu Shouxin , Chen Xiaoyun 
Published: April 2007

AbstractA photocatalyst, TiO2−xNy/AC (activated carbon (AC) supported N‐doped TiO2), highly active in both the Vis and UV range, was prepared by calcination of the TiO2 precursor prepared by acid‐catalyzed hydrolysis in an ammonia atmosphere. The powders were characterized by diffuse reflectance spectroscopy, scanning electron microscopy, X‐ray diffraction, N2 adsorption, Fourier transform infrared spectroscopy and phenol degradation. The doped N in the TiO2 crystal lattice creates an electron‐occupied intra‐band gap allowing electron‐hole pair generation under Vis irradiation (500–560 nm). The TiO2−xNy/AC exhibited high levels of activity and the same activity trends for phenol degradation under both Vis and UV irradiation: TiO2−xNy/AC calcined at 500 °C for 4 h exhibited the highest activity. The band‐gap level newly formed by doped N can act as a center for the photo‐generated holes and is beneficial for the UV activity enhancement. The performance of the prepared TiO2−xNy/AC photocatalyst revealed its practical potential in the field of solar photocatalytic degradation of aqueous contaminants. Copyright © 2007 Society of Chemical Industry
Decolorization, mineralization, and toxicity reduction of acid orange 6 by iron‐sacrificed plates in the electrocoagulation process
Authors: Chang E‐E , Hsing Hao‐Jan , Ko Chi‐Sean , Chiang Pen‐Chi 
Published: April 2007

AbstractIn this study, electrocoagulation (EC) was used to investigate the decolorization and mineralization of an azo dye solution, as well as biodegradation enhancement and toxicity reduction. Initial pH, flow rate, and acid orange 6 concentration were investigated, and the optimum operational parameters were found to be pH = 4, flow rate (Q) = 0.3 to 0.5 L min−1, and current density = 68.3 A dm−2. With these optimal parameters, total organic carbon and color removal efficiencies of 40% and 98% were achieved, respectively. Biodegradation was evaluated using the ratio of the 5‐day biological oxygen demand (BOD5) and the chemical oxygen demand (COD), which was 0.19 to 0.25 initially and increased to the range 0.25 to 0.4 after EC treatment, indicating that biodegradability was significantly enhanced. The mean effective concentration (EC50) was measured to represent the toxicity of the solution. Initial EC50 values ranged from 25 to 6.6%, which represent extremely toxic to very toxic solutions. After EC treatment, the toxicity levels were reduced significantly, suggesting that the EC process could be a promising method for reducing the toxicity of textile wastewater. Copyright © 2007 Society of Chemical Industry
Natural volatile treatments increase free‐radical scavenging capacity of strawberries and blackberries
Authors: Chanjirakul Korakot , Wang Shiow Y , Wang Chien Y , Siriphanich Jingtair 
Published: April 2007

AbstractFree‐radical scavenging capacities of strawberries and blackberries treated with methyl jasmonate (MJ), allyl isothiocyanate (AITC), essential oil of Melaleuca alternifolia (tea‐tree oil or TTO), and ethanol (EtOH) were investigated. All of these natural volatiles tested reduced the severity of decay in both strawberries and blackberries during storage at 10 °C as compared to the control. Most of these compounds enhanced antioxidant capacity and free‐radical scavenging capacity, except the AITC treatment. The MJ treatment for strawberries and blackberries had the highest antioxidant capacity, expressed as oxygen radical absorbance capacity (ORAC) values, after 7 days of storage. Moreover, the MJ treatment promoted the antioxidant capacity in strawberries and blackberries as measured by the radical 2,2‐di (4‐tert‐octylphenyl) ‐1‐picrylhydrazyl (DPPH) and the radical cation 2,2′‐azinobis(3‐ethylbenzothiazoline‐6‐sulfonic acid) diammonium salt (ABTS•+) scavenging activity in both 7 and 14 days after storage. The MJ treatment also increased scavenging capacities on the superoxide radical (O2•−), hydrogen peroxide (H2O2), hydroxyl radical (•OH), and singlet oxygen (1O2) in strawberries and blackberries. Treatment with TTO or EtOH enhanced most of these free‐radical scavenging capacities, except for H2O2 in strawberries, and for O2•− and 1O2 in blackberries. These results indicated that all of the natural volatile compounds tested in this study, except AITC, promoted the antioxidant capacity and scavenging capacity of most major free radicals and, thus, helped to improve the physiology of berry fruits and enhanced their resistance to decay. While AITC was also very effective in reducing decay, its effect on free‐radical scavenging capacity was inconsistent, suggesting that additional mechanisms may be involved in its inhibition of fungal growth. Copyright © 2007 Society of Chemical Industry
Correlation between tumor blood flow assessed by perfusion CT and effect of neoadjuvant therapy in advanced esophageal cancers
Authors: Makari Yoichi , Yasuda Takushi , Doki Yuichiro , Miyata Hiroshi , Fujiwara Yoshiyuki , Takiguchi Shuji , Matsuyama Jin , Yamasaki Makoto , Hirao Takafumi , Koyama Mitsuhiro Koyama , Nakamuara Hironobu , Monden Morito 
Published: April 2007

AbstractBackgroundRedundant blood supply by angiogenesis is a great advantage for the continuous growth of solid tumors. However, with chemotherapy (ChT), it can be disadvantageous due to increased drug delivery. An objective, reproducible, and non‐invasive method for evaluating tumor blood supply is offered by perfusion CT.MethodsFifty‐five advanced esophageal cancers (95% squamous cell carcinomas) were evaluated for hemodynamic parameters, including blood flow (BF), blood volume (BV), and mean transit time (MTT) of primary tumor by perfusion CT scan. Forty‐six underwent neoadjuvant therapy (36 ChT and 10 chemoradiotherapy (CRT)) as primary treatment of the cancer and 36 underwent esophagectomy.ResultsClinicopathological parameters were not significantly associated with hemodynamic parameters, except for hematogenic metastasis, which was not frequent (seven patients), but significantly associated with high BF (P = 0.0165). High BF and low MTT correlated significantly with a good response by neoadjuvant therapies (P = 0.0004 and P = 0.0124), while BV did not. The patients with high BF more frequently underwent esophagectomy and displayed better prognosis than those with lower values, while neither BV nor MTT was associated with patient survival.ConclusionsTumor BF by perfusion CT can partly predict the effect of ChT and CRT and survival. Further large cohort studies in homogeneous patient groups will reveal its clinical usefulness. J. Surg. Oncol. 2007;96: 220–229. © 2007 Wiley‐Liss, Inc.
Quantitative determination of BMS‐378806 in human plasma and urine by high‐performance liquid chromatography/tandem mass spectrometry
Authors: Xue Y.‐J. , Yan Jing‐He , Arnold Mark , Grasela Dennis , Unger Steve 
Published: April 2007

AbstractBMS‐378806 is a human immunodeficiency virus (HIV) entry inhibitor that is being developed for the oral treatment of HIV infection. Human plasma and urine LC/MS/MS methods have been developed and validated for the quantitation of BMS‐378806. For human plasma method, methyl t‐butyl ether was used to extract BMS‐378806 from plasma in a 96‐well format, and the organic layers were dried down and then reconstituted for the injection, while a dilute‐and‐shoot approach was used for human urine method in a 96‐well format. Chromatographic separation was achieved isocratically on a Phenomenex C18 (2) Luna column (2×50 mm2, 5 μm). The mobile phase contained 60:40 v/v of 0.1% formic acid in water and ACN. Detection was by positive ion electrospray MS/MS. The standard curves ranged from 1.25 to 1000 ng/mL for the plasma assay and from 10 to 5000 ng/mL for the urine assay. The curves were fitted to a 1/x2 weighted quadratic regression model for both methods. The validation results demonstrated that both methods had satisfactory precision and accuracy across the calibration ranges. The methods were applied to the analysis of human plasma and urine samples from a single ascending dose clinical study to assess the pharmacokinetics of the drug. The pharmacokinetic analysis results indicated the absorption and disposition of the drug was rapid. The systemic exposure of BMS‐378806 was generally dose proportional among the doses from 100 to 1200 mg, but not dose proportional to 1600 mg. There were modest increases in the systemic exposure when the drug was given with food or given as a solution formulation. Renal excretion was not a substantial elimination pathway of the drug. BMS‐378806 was safe and well tolerated over a dose range of 100–1600 mg administered as a single oral dose.
Temperature effects on solute retention for hydride‐based stationary phases
Authors: Pesek Joseph J. , Matyska Maria T. , Hearn Milton T. W. , Boysen Reinhard 
Published: April 2007

AbstractThe effect of solute retention is investigated for two hydride‐based stationary phases: bidentate C18 and cholesterol. Several small molecules and peptides are used as solutes. In the reversed‐phase mode, most compounds have the expected temperature behavior, i. e. decreasing retention with increasing temperature. Two analogs of the drug lisinopril do exhibit the opposite behavior on the cholesterol column; increasing retention with increasing temperature. In the aqueous normal phase (ANP) mode, more compounds, particularly certain peptides, have this unusual retention behavior with respect to temperature. These preliminary studies indicate that as ANP retention becomes stronger, there is a greater possibility of observing increasing retention with increasing temperature.
Comparison between effects of open grazing and manual harvesting of cultivated summer rangelands of northern Iran on infiltration, runoff and sediment yield
Authors: Sadeghi S. H. R. , Vangah B. Ghaderi , Safaeeian N. A. 
Published: April 2007

AbstractThe effects of grazing and cultivation management on infiltration, runoff and sediment yield on storm basis were quantified for summer rangeland in the Matash mountains (Talesh Region), northern Iran. The infiltration experiments were made using double cylinder infiltrometer with five replicates within each study treatment. The runoff generation and sediment yield were measured using standard plots (1·83 m × 22·18 m) in three replications.The peak and the terminal instantaneous infiltration, and runoff and sediment rates were compared using independent and paired sample t‐test in two aforesaid treatments, respectively. The terminal and the peak instantaneous infiltration rates of 39·6 and 342·9 mm/h showed a respective significant increase (p < 0·001) of 32 and 39 per cent in cultivated areas compared to those in open grazing treatments. The results of runoff analysis also showed that there was a significant difference (p < 0·001) in runoff generation in two above‐mentioned areas. The runoff water was also found to be 5·63‐folds more in case of open grazing treatment in comparison with that generated by cultivated plots. A significant difference (p < 0·001) in sediment yield between two study treatments was also proved by the results obtained through sediment yield study. The soil loss in open grazing treatment was found to be 26·6 times more than of that occurred in cultivated plots. Copyright © 2007 John Wiley & Sons, Ltd.
Mathematical analysis of a viscoelastic problem with temperature‐dependent coefficients—Part II: Regularity
Authors: Barral Patricia , Naya‐Riveiro M. Cristina , Quintela Peregrina 
Published: April 2007

AbstractIn this paper, we study local regularity properties of the stress solution of a quasistatic thermoviscoelastic problem whose behaviour law is of the Maxwell–Norton type with temperature‐dependent coefficients. Copyright © 2007 John Wiley & Sons, Ltd.
Fast cars, fast food, and fast fixes: industry responses to current ethical dilemmas for Australian advertisers
Authors: Jones Sandra C. 
Published: April 2007

Abstract

This paper reviews three ethical dilemmas currently facing advertisers for cars, fast food and pharmaceuticals in the U.S., U.K. and Australia, and discusses Australian industry responses to these dilemmas. In Australia, as in the U.S. and U.K., the main response mechanism for advertisers has been the introduction of self‐regulatory codes of practice. It is important to note that in a number of cases there is no conclusive evidence of the argued harm from advertising that is subsequently banned or regulated. A review of the general and trade press, and the records of the Australian Advertising Standards Board, finds that industry responses tend to be based on industry rather than community concerns, with the primary motive being to avoid deleterious outcomes for the industry rather than for society as a whole.

Copyright © 2007 John Wiley & Sons, Ltd.
Comparative study of modified release alpha‐blocker exposure in elderly patients with fractures
Authors: Hall Gillian C , McMahon Alex D 
Published: April 2007

AbstractPurposeStandard formulation alpha‐blocker use has been associated with an increased risk of hypotension‐related adverse events, particularly with cardiovascular indications and on treatment initiation. We investigated the association between those fractures that are commonly due to falls and modified‐release doxasozin exposure.MethodsA case‐control study using UK primary care records (the THIN database) showed that 6540 cases aged 50 years or older had a record of first fracture of the hip/femur, humerus or wrist after May 2001; 26 495 controls had no fracture and were matched on practice, year of birth and sex. Exclusions for the primary analysis were previous benign prostatic hypertrophy (BPH), lower urinary tract symptoms (LUTS) or prostate cancer, major trauma at the time of the case's fracture, or a history of falls. Conditional logistic regression estimated the association between modified‐release doxasozin treatment and the occurrence of fractures.ResultsNo increased risk of fractures was associated with current use of modified‐release doxasozin, adjusted odds ratios (ORs) 0.90 (95%CI 0.68, 1.19); previous use, adjusted OR 0.92 (95%CI 0.73, 1.16) or the start of a treatment episode (≤28 days), crude OR 0.57 (0.17, 1.92). Including those with a history of BPH, LUTS and prostatic carcinoma had little effect, adjusted OR for current use was 0.95 (95%CI 0.74, 1.21). No significant increased risk of fractures was associated with the start of standard preparation alpha‐blockers, crude OR 1.42 (95%CI 0.65, 3.07).ConclusionsWe found no association between modified‐release doxasozin use and fractured hip/femur, humerus or wrist in those without a recent history of falls, or trauma. Copyright © 2007 John Wiley & Sons, Ltd.
Prevalidation of potential protein biomarkers in toxicology using iTRAQ™ reagent technology
Authors: Glückmann Matthias , Fella Kerstin , Waidelich Dietmar , Merkel Dietrich , Kruft Volker , Kramer Peter‐Jürgen , Walter Yvonne , Hellmann Jürgen , Karas Michael , Kröger Michaela 
Published: April 2007

AbstractToday, toxicoproteomics still relies mainly on 2‐DE followed by MS for detection and identification of proteins, which might characterize a certain state of disease, indicate toxicity or even predict carcinogenicity. We utilized the classical 2‐DE/MS approach for the evaluation of early protein biomarkers which are predictive for chemically induced hepatocarcinogenesis in rats. We were able to identify statistically significantly deregulated proteins in N‐nitrosomorpholine exposed rat liver tissue. Based on literature data, biological relevance in the early molecular process of hepatocarcinogenicity could be suggested for most of these potential biomarkers. However, in order to ensure reliable results and to create the prerequisites necessary for integration in routine toxicology studies in the future, these protein expression patterns need to be prevalidated using independent technology platforms. In the current study, we evaluated the usefulness of iTRAQ™ reagent technology (Applied Biosystems, Framingham, USA), a recently introduced MS‐based protein quantitation method, for verification of the 2‐DE/MS biomarkers. In summary, the regulation of 26 2‐DE/MS derived protein biomarkers could be verified. Proteins like HSP 90‐beta, annexin A5, ketohexokinase, N‐hydroxyarylamine sulfotransferase, ornithine aminotransferase, and adenosine kinase showed highly comparable fold changes using both proteomic quantitation strategies. In addition, iTRAQ analysis delivered further potential biomarkers with biological relevance to the processes of hepatocarcinogenicity: e.g. placental form of glutathione S‐transferase (GST‐P), carbonic anhydrase, and aflatoxin B1 aldehyde reductase. Our results show both the usefulness of iTRAQ reagent technology for biomarker prevalidation as well as for identification of further potential marker proteins, which are indicative for liver hepatocarcinogenicity.
An experimental strategy for quantitative analysis of the humoral immune response to prostate cancer antigens using natural protein microarrays
Authors: Forrester Sara , Qiu Ji , Mangold Leslie , Partin Alan , Misek David , Phinney Brett , Whitten Douglas , Andrews Philip , Diamandis Eleftherios , Omenn Gilbert S. , Hanash Samir , Haab Brian B. 
Published: April 2007

AbstractThe identification of human tumor antigens has potential utility in the diagnosis and treatment of cancers. We demonstrate here a complete strategy to profile immunoreactivity and identify tumor antigens from proteins derived from tumor cell lines. Microarrays of proteins produced from 2‐D LC fractionation of prostate tumor cell‐line lysates were used to profile immunoreactivity in the sera of prostate cancer patients and control subjects. Cancer‐associated immunoreactivity to distinct groups of chromatography fractions was present in about 50% of the patients, with greater immunoreactivity present in patients with non‐organ‐confined cancer than in patients with organ‐confined cancer. We grouped the immunoreactive fractions by similarities in elution order and patterns of immunoreactivity to guide and interpret the MS analysis of selected fractions, which was used to identify the proteins that may be responsible for the immunoreactivity. As a complementary method to further characterize and validate the immunoreactivity of the proteins identified by mass spectrometry, we demonstrate the use of focused microarrays of recombinant proteins. Disease‐associated immunoreactivity was confirmed for one of the identified proteins, human Kallikrein 11. These results demonstrate a practical approach to screening, identifying, and validating immunoreactive proteins that could be applied to diverse studies on humoral immune responses.
An evaluation of multidimensional fingerprinting in the context of clinical proteomics
Authors: Lekpor Kossi , Benoit Marie‐Josée , Butler Heather , Schirm Michael , Vasilescu Daniela , Bonter Katherine , Chelsky Daniel , Hugo Patrice , Hunter Joanna , Opiteck Gregory , Paramithiotis Eustache , Kearney Paul 
Published: April 2007

AbstractMultidimensional fingerprinting (MDF) utilizes measurable peptide characteristics to identify proteins. In this study, 3‐D fingerprinting, namely, parent protein molecular weight, peptide mass, and peptide retention time on RPLC, is used to identify 331 differentially expressed proteins between normal and human colon cancer plasma membrane samples. A false discovery rate (FDR) procedure is introduced to evaluate the performance of MDF on the colon cancer dataset. This evaluation establishes a false protein identification rate below 15% for this dataset. Western blot analysis is performed to validate the differential expression of the MDF‐identified protein VDAC1 on the original tissue samples. The limits of MDF are further assessed by a simulation study where key parameters such as database size, query size, and mass accuracy are varied. The results of this simulation study demonstrate that fingerprinting with three dimensions yields low FDR values even for large queries on the complete human proteome without the need for prior peptide sequencing by tandem mass spectrometry. Specifically, when mass accuracy is 10 ppm or lower, full human proteome searches can achieve FDR values of 10% or less.