Computer-aided design of chiral ligands. Part I. Database search methods to identify chiral ligand types for asymmetric reactions

The utility of database searching to identify chiral ligand motifs is outlined. The key elements of three known chiral ligands have been described as bond vectors. The CAVEAT program was then used to screen the Cambridge Structural Database (CSD), portions of the Chemical Abstracts Services three-dimensional database (CAS-3D), and the TRIAD tricyclic structure database for scaffolds containing these elements. Scaffolds corresponding to the known starting points were identified indicating that this method can be used to identify chiral ligand structural motifs. In addition, alternate structural motifs were found that suggested alternative possible ligands.     

Testing the robustness of the job demands-resources model.

[Correction Notice: An erratum for this article was reported in Vol 14(2) of International Journal of Stress Management (see record 2007-07240-008). Several corrections of errata in a paper by the authors published in the 2006 issue of the International Journal of Stress Management are presented: (1) The sentence beginning on page 385, line 16 should read "To avoid identification problems, the error variance of Organizational commitment and Emotional load were constrained using the formula (1 - α) × sigma2." (2) The sentence on page 385, line 18, should be deleted. (3) Degrees of freedom for M3 in Table 2 were incorrectly reported. The correct degrees of freedom were 54. The corrected table is provided.] According to the job demands-resources (JD-R) model, job demands and resources evoke two relatively independent processes: health impairment and employee motivation. The robustness of the JD-R model was tested in two different occupational samples, the first of 654 Spanish employees and the second of 477 Dutch employees. Structural equation modeling analyses provided partial evidence for the two processes. Multigroup analyses showed that the structural paths of the model were invariant across countries, although the strength of the relationships differed. We conclude that the basic structure of the JD-R model is maintained, even when applied in different national and occupational contexts, when using different ways of gathering data (computerized versus paper and pencil), and when using slightly different measures to assess the key variables of the model. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Efficacy of microwave coagulation therapy (MCT) in patients with liver tumors

We evaluated the efficacy of microwave coagulation therapy (MCT) in 84 patients with hepatocellular carcinomas (HCC) and 40 with metastatic liver tumors (MLT). The response rates calculated with diagnostic imaging were 92% in HCC and 80% in MLT. The regional recurrence rates were relatively higher in patients with MLT (33%) than in HCC (14%). The average surgical margin in operative MCT group was 11 mm. The cumulative survival rates at three and five years were 63% and 38% in HCC and 43% and 33% in MLT, respectively. The complications were similarly encountered in HCC and MLT (12% versus 13%). When these observations are taken together, MCT is a radical and safe locoregional therapy which can keep an adequate surgical margin and assure long survival.     

Apatite-forming ability of alginate fibers treated with calcium hydroxide solution

Calcium alginate fibers were prepared by extruding an aqueous sodium alginate solution into an aqueous calcium chloride solution. The fibers were treated with a saturated aqueous calcium hydroxide solution for various periods and their apatite-forming ability was examined in a simulated body fluid (SBF). The calcium alginate fibers were treated with the aqueous calcium hydroxide solution for periods longer than five days formed apatite on their surfaces in SBF, and their apatite-forming ability improved with increasing calcium hydroxide treatment time. The amount of calcium ions released from the fibers also increased with increasing calcium hydroxide treatment time, resulting in acceleration of nucleation and growth of apatite on the fiber surfaces. The resultant apatite-alginate fiber composite is expected to be useful as a flexible bioactive bone-repairing material.     

Exploiting transition locality in automatic verification of finite-state concurrent systems

In this paper we show that statistical properties of the transition graph of a system to be verified can be exploited to improve memory or time performances of verification algorithms.We show experimentally that protocols exhibit transition locality. That is, with respect to levels of a breadth-first state space exploration, state transitions tend to be between states belonging to close levels of the transition graph. We support our claim by measuring transition locality for the set of protocols included in the Mur verifier distribution .We present a cache-based verification algorithm that exploits transition locality to decrease memory usage and a disk-based verification algorithm that exploits transition locality to decrease disk read accesses, thus reducing the time overhead due to disk usage. Both algorithms have been implemented within the Mur verifier.Our experimental results show that our cache-based algorithm can typically save more than 40% of memory with an average time penalty of about 50% when using (Mur) bit compression and 100% when using bit compression and hash compaction, whereas our disk-based verification algorithm is typically more than ten times faster than a previously proposed disk-based verification algorithm and, even when using 10% of the memory needed to complete verification, it is only between 40 and 530% (300% on average) slower than (RAM) Mur with enough memory to complete the verification task at hand. Using just 300 MB of memory our disk-based Mur was able to complete verification of a protocol with about 10⁹ reachable states. This would require more than 5 GB of memory using standard Mur .     

Numerical analysis method for the RC and geological structures subjected to extreme loading by energetic materials

This paper proposes and demonstrates a numerical simulation method suitable to analyze the local damage and dynamic response of the structures composed of the reinforced concrete (RC) and/or the geological materials subjected to extremely severe loading by the energetic material like high explosives (HE).     

Copper adaptation and methylotrophic metabolism in Candida boidinii

The importance of the antioxidant enzyme superoxide dismutase (CuZnSOD) in the metabolic switch from normotrophic to methylotrophic conditions was studied in the facultative methylotrophic yeast Candida boidinii. Copper adaptation was performed to qualify C. boidinii as a suitable cellular system to study the effect of induction of CuZnSOD, and other biochemical components along the copper detoxification system, on methanol adaptation. Copper adaptation results in the induction of CuZnSOD peroxidase activity as well as of glutathione. The effects at the metabolic level of exposure to both copper and methanol were also studied: the results suggest that the effect on antioxidant enzyme levels as a function of the change of trophic condition are predominant with respect to the effects of copper administration. Thus, the methanol-dependent induction of such enzymes is likely to provide a sufficient protection for the cells against toxic effects depending on copper administration. Administration of copper under methylotrophic conditions decreases the growth rate in spite of the high levels of antioxidant enzymes that are elicited by copper treatment. The adaptation to methanol metabolism was studied alsoafter methanol-independent induction of CuZnSOD, glutathione and catalase levels, obtained by exposure to high copper concentrations in glucose-containing medium. The metabolic changes induced by copper are persistent over several re-inoculations in normo-cupric glucose medium, thus allowing the study of the glucose-to-methanol switch on cells exhibiting high levels of antioxidant enzyme activities. Under such conditions the lag time observed during the transition from normotrophic to methylotrophic conditions is strongly reduced.     

Concentrations and determinants of organochlorine levels among pregnant women in Eastern Spain

Persistent organic pollutants (POPs) comprise a large variety of toxic substances with ample distribution. While exposure to these toxins occurs mainly through diet, maternal POP levels may be influenced by certain sociodemographic, environmental, or lifestyle factors. This is important given that these substances may have adverse effects on fetal development. The aim of this study is to examine the sociodemographic, environmental, lifestyle, and dietary determinants of the levels of hexachlorobenzene (HCB), b-hexachlorocyclohexane (b-HCH), 1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane (4,4′-DDT), 1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene (4,4′-DDE), and polychlorinated biphenyls (PCB congeners 118, 138, 153, 180) measured in the blood of pregnant women participating in a mother-child cohort study conducted in Valencia (Spain).The study population consisted of 541 pregnant women who formed part of the INMA (Childhood and the Environment) cohort (2004-2006). POP levels were determined in blood taken during the 12th week of pregnancy with the aid of gas chromatography with electron capture detection. Sociodemographic, environmental, and dietary information was obtained from a questionnaire. Multivariate Tobit regression models were constructed in order to assess the association between POP levels and selected covariates.The results showed that all the women had detectable levels of at least one of these compounds while in 43% of the subjects, all eight compounds were detected. The compounds found in the greatest number of women were 4,4′-DDE (100%) and PCBs 153 and 180 (95%). The most important determinants of high POP levels were the mother's age, country of origin, increased body mass index, and number of weeks of breastfeeding after previous pregnancies. With regard to diet, 4,4′-DDT and 4,4′-DDE levels increased with the intake of meat, fruit, and cereal. PCB 153 levels increased with the intake of seafood. The levels of HCB, b-HCH, 4,4′-DDT, and 4,4′-DDE observed in this study were slightly higher than in other studies, whereas the PCB levels were similar.     

On transitive orientations with restricted covering graphs

We consider the problem of finding a transitive orientation of a comparability graph, such that the edge set of its covering graph contains a given subset of edges. We propose a solution which employs the classical technique of modular tree decomposition. The method leads to a polynomial time algorithm to construct such an orientation or report that it does not exist.