bluuebunny/crossref_metadata_2025_split huggingface dataset:
Monosilicon‐substituted cyanoacetylene: A computational study
Authors: Yang Li‐Ming , Ding Yi‐Hong , Wang Qiang , Sun Chia‐Chung 
Published: February 2006

AbstractA detailed theoretical investigation of the [H,Si,C2,N] potential energy surfaces including 28 minimum isomers and 65 interconversion transition states is reported at the Gaussian‐3//B3LYP/6‐31G(d) level. Generally, the triplet species lie energetically higher than the singlet ones. The former three low‐lying isomers are linear HCCNSi 1 (0.00 kcal/mol), branched SiC(H)CN 12 (7.09 kcal/mol), and bent HNCCSi 7 (14.22 kcal/mol), which are separated by rather high barriers from each other and are kinetically very stable with the least conversion barriers of 32.6–70.5 kcal/mol. Two energetically high‐lying isomers HCNCSi 3 (42.99 kcal/mol) and SiC(H)NC 13 (36.05 kcal/mol) are also kinetically stable with a barrier of 49.19 and 21.42 kcal/mol, respectively. Additionally, five high‐lying isomers, that is, three chainlike isomers, HCCSiN 2 (55.17), HCSiNC 6 (47.80), HSiNCC 11 (78.83), and one three‐membered ring isomer HNcSiCC 19 (51.21), and one four‐membered ring isomer cSiCN(H)C 27 (50.6 kcal/mol), are predicted to each have lower conversion barriers of 12–18 kcal/mol and can be considered as meta‐stable species. All of the predicted 10 isomers could exist as stable or meta‐stable intermediates under suitable conditions. Finally, the structural and bonding analysis indicate that the [H,Si,C2,N] molecule contains various properties that are of chemical interest (e.g., silylene, SiC triple bonding, and conjugate SiN triple bonding and CC triple bonding, charge–transfer specie, planar aromatic specie, cumulate double bonding). This is the first detailed theoretical study on the potential energy surfaces of the series of hydrogenated Si,C,C,N‐containing molecules. The knowledge of the present monohydrogenated SiC2N isomerism could provide useful information for more highly hydrogenated or larger Si,C2,N‐containing species. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 578–595, 2006
A consensus procedure improving solvent accessibility prediction
Authors: Gianese Giulio , Pascarella Stefano 
Published: February 2006

AbstractPrediction methods of structural features in 1D represent a useful tool for the understanding of folding, classification, and function of proteins, and, in particular, for 3D structure prediction. Among the structural aspects characterizing a protein, solvent accessibility has received great attention in recent years. The available methods proposed for predicting accessibility have never considered the combination of the results deriving from different methods to construct a consensus prediction able to provide more reliable results. A consensus approach that increases prediction accuracy using three high‐performance methods is described. The results of our method for three different protein data sets show that up to 3.0% improvement in prediction accuracy of solvent accessibility may be obtained by a consensus approach. The improvement also extends to the correlation coefficient. Application of our consensus approach to the accessibility prediction using only three prediction methods gives results better than single methods combined for consensus formation. Currently, the scarce availability of predictors with similar parameters defining solvent accessibility hinders the testing of other methods in our consensus procedure. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 621–626, 2006
Singular value decomposition of torsional angles of analogs of the dopamine reuptake inhibitor GBR 12909
Authors: Fiorentino Anna , Pandit Deepangi , Gilbert Kathleen M. , Misra Milind , Dios Rose , Venanzi Carol A. 
Published: February 2006

AbstractAnalysis of large, flexible molecules, such as the dopamine reuptake inhibitor GBR 12909 (1), is complicated by the fact that they can take on a wide range of closely related conformations. The first step in the analysis is to classify the conformers into groups. Here, Singular Value Decomposition (SVD) was used to group conformations of GBR 12909 analogs by the similarity of their nonring torsional angles. The significance of the present work, the first application of SVD to the analysis of very flexible molecules, lies in the development of a novel scaling technique for circular data and in the grouping of molecular conformations using a technique that is independent of molecular alignment. Over 700 conformers each of a piperazine (2) and piperidine (3) analog of 1 were studied. Analysis of the score and loading plots showed that the conformers of 2 separate into three large groups due to torsional angles on the naphthalene side of the molecule, whereas those of 3 separate into nine groups due to torsional angles on the bisphenyl side of the molecule. These differences are due to nitrogen inversion at the unprotonated piperazinyl nitrogen of 2, which results in a different ensemble of conformers than those of 3, where no inversion is possible at the corresponding piperidinyl carbon. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 609–620, 2006
The VMFCI method: A flexible tool for solving the molecular vibration problem
Authors: Cassam‐Chenaï P. , Liévin J. 
Published: February 2006

AbstractThe present article introduces a general variational scheme to find approximate solutions of the spectral problem for the molecular vibration Hamiltonian. It is called the “vibrational mean field configuration interaction” (VMFCI) method, and consists in performing vibrational configuration interactions (VCI) for selected modes in the mean field of the others. The same partition of modes can be iterated until self‐consistency, generalizing the vibrational self‐consistent field (VSCF) method. As in contracted‐mode methods, a hierarchy of partitions can be built to ultimately contract all the modes together. So, the VMFCI method extends the traditional variational approaches and can be included in existing vibrational codes based on the latter approaches. The flexibility and efficiency of this new method are demonstrated on several molecules of atmospheric interest. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 627–640, 2006
Psychotherapy for patients with borderline personality disorder: Focusing on the mechanisms of change
Authors: Clarkin John F. , Levy Kenneth N. 
Published: February 2006

AbstractA major development in the field of psychotherapy research is the growing recognition of the need for evidence on the mechanisms of change in psychotherapy. The empirical evidence that psychotherapy has a positive and significant effect must be amplified with data on the mechanisms of action in the various psychotherapies. This special issue is devoted to the articulation of putative mechanisms of change in the psychotherapy of patients with borderline personality disorder by leading researchers in this field. © 2006 Wiley Periodicals, Inc. J Clin Psychol 62: 405–410, 2006.
Schema therapy for borderline personality disorder
Authors: Kellogg Scott H. , Young Jeffrey E. 
Published: February 2006

AbstractThis article presents the Schema Therapy (Young, Klosko, & Weishaar, 2003) approach to the treatment of borderline personality disorder. Schema therapy draws on the cognitive‐behavioral, attachment, psychodynamic, and emotion‐focused traditions and conceptualizes patients who have borderline personality disorder as being under the sway of five modes or aspects of the self. The goal of the therapy is to reorganize this inner structure. To this end, there are four core mechanisms of change that are used in this therapy: (1) limited reparenting, (2) experiential imagery and dialogue work, (3) cognitive restructuring and education, and (4) behavioral pattern breaking. These interventions are used during the three phases of treatment: (1) bonding and emotional regulation, (2) schema mode change, and (3) development of autonomy. © 2006 Wiley Periodicals, Inc. J Clin Psychol 62: 445–458, 2006.
Mechanisms of change in mentalization‐based treatment of BPD
Authors: Fonagy Peter , Bateman Anthony W. 
Published: February 2006

AbstractThere are very few less contentious issues than the role of attachment in psychotherapy. Concepts such as the therapeutic alliance speak directly to the importance of activating the attachment system, normally in relation to the therapist in individual therapy and in relation to other family members in family‐based intervention, if therapeutic progress is to be made. In group therapy the attachment process may be activated by group membership. The past decade of neuroscientific research has helped us to understand some key processes that attachment entails at brain level. The article outlines this progress and links it to recent findings on the relationship between the neural systems underpinning attachment and other processes such as making of social judgments, theory of mind, and access to long‐term memory. These findings allow intriguing speculations, which are currently undergoing empirical tests on the neural basis of individual differences in attachment as well as the nature of psychological disturbances associated with profound disturbances of the attachment system. In this article, we explore the crucial paradoxical brain state created by psychotherapy with powerful clinical implications for the maximization of therapeutic benefit from the talking cure. © 2006 Wiley Periodicals, Inc. J Clin Psychol 62: 411–430, 2006.
Mechanisms of change in dialectical behavior therapy: Theoretical and empirical observations
Authors: Lynch Thomas R. , Chapman Alexander L. , Rosenthal M. Zachary , Kuo Janice R. , Linehan Marsha M. 
Published: February 2006

AbstractDialectical behavior therapy (DBT) can be considered a well‐established treatment for borderline personality disorder (BPD) as evidenced by seven well‐controlled randomized clinical trials across four independent research teams. The primary purpose of this article is to address a variety of potential mechanisms of change that may be associated with those aspects of DBT that are unique to the treatment and its theoretical underpinnings. Based on the biosocial theory of BPD, many of these mechanisms can be distilled down to the following process:the reduction of ineffective action tendencies linked with dysregulated emotions. Specifically we address the following interventions and associated mechanisms of change: mindfulness, validation, targeting and chain analysis, and dialectics. Patient change in BPD is conceptualized primarily as helping the patient to engage in functional, life‐enhancing behavior, even when intense emotions are present. Ultimately, our goal was to provide guidance for theoretically and empirically grounded research on the mechanisms of change in DBT. © 2006 Wiley Periodicals, Inc. J Clin Psychol 62: 459–480, 2006.
Hypothesized mechanisms of change in cognitive therapy for borderline personality disorder
Authors: Wenzel Amy , Chapman Jason E. , Newman Cory F. , Beck Aaron T. , Brown Gregory K. 
Published: February 2006

AbstractPreliminary evidence suggests that cognitive therapy (CT) is effective in treating borderline personality disorder (BPD). According to cognitive theory, BPD patients are characterized by dysfunctional beliefs that are relatively enduring and inflexible and that lead to cognitive distortions such as dichotomous thinking. When these beliefs are activated, they lead to extreme emotional and behavioral reactions, which provide additional confirmation for the beliefs. It is hypothesized that a change in dysfunctional beliefs is the primary mechanism of change associated with CT. However, additional mechanisms of change are likely also at work in CT, including enhancement of skills, reduction in hopelessness, and improvement in attitude toward treatment. Each of these mechanisms is discussed in light of cognitive theory, data from an open clinical CT trial, relevant literature, and therapeutic interventions. Findings from the CT trial support the role of cognitive change during therapy and its continuation after termination. © 2006 Wiley Periodicals, Inc. J Clin Psychol 62: 503–516, 2006.
Attenuation of mouse acute colitis by naked hepatocyte growth factor gene transfer into the liver
Authors: Hanawa Takayasu , Suzuki Kenji , Kawauchi Yusuke , Takamura Masaaki , Yoneyama Hiroyuki , Han Gi Dong , Kawachi Hiroshi , Shimizu Fujio , Asakura Hitoshi , Miyazaki Jun‐ichi , Maruyama Hiroki , Aoyagi Yutaka 
Published: February 2006

AbstractBackgroundHepatocyte growth factor (HGF) has multiple biological effects on a wide variety of cells. It modulates intestinal epithelial proliferation and migration, and critically regulates intestinal wound healing.AimsTo investigate the therapeutic effect of HGF gene transfer, we introduced the HGF gene into the liver of mice with acute colitis.MethodsThe rat HGF expression plasmid vector, pCAGGS‐HGF, was injected via the tail vein into C57BL/6 mice, followed by dosing with dextran sulfate sodium in distilled water. Firstly, the HGF gene was injected once on day 0. Secondly, the HGF gene was injected on day 0 and again on day 2.ResultsInjection of the HGF gene ameliorated colitis with inhibition of both loss of body weight and shortening of colon length. It protected the colon from epithelial erosions and cellular infiltration. Expression of mRNAs for IFN‐γ, IL18, and TNF‐α was reduced in the colon. In contrast, expression of mRNA for IL‐10 was increased. The numbers of BrdU‐positive intestinal epithelial cells were increased, and the numbers of TUNEL‐positive apoptotic cells were decreased. Furthermore, a second injection prolonged the elevation of serum HGF levels, and ameliorated the symptoms better than a single injection. The empty pCAGGS plasmid did not ameliorate acute colitis.ConclusionsHGF gene transfer attenuated acute colitis by facilitating intestinal wound repair as well as inhibiting inflammation, suggesting a new strategy for treatment of IBD. Copyright © 2006 John Wiley & Sons, Ltd.
Fragmentation study of imatinib and characterization of new imatinib metabolites by liquid chromatography–triple‐quadrupole and linear ion trap mass spectrometers
Authors: Marull Marc , Rochat Bertrand 
Published: February 2006

AbstractImatinib (Gleevec) is an anticancer drug that inhibits specific protein kinases involved in cell proliferation. Whereas this drug is considered to have opened a new era, various mechanisms of resistance have been associated with imatinib relapse. Drug disposition in cancer cells including influx, efflux and drug metabolism is one mechanism that remains to be more thoroughly investigated. Moreover, recent genomic studies have revealed that some isozymes of cytochrome P450 (CYP) are possibly associated with the treatment outcome. Therefore, this research paper investigates the role of the activity of CYP1A1, 1A2, 1B1, 3A4, 4F2 and 4F3A/B on the fate of imatinib.First, a study of imatinib fragmentation was effected using electrospray triple‐quadrupole and linear ion trap tandem mass spectrometers (MSn). Accurate mass determinations were performed at enhanced mass resolution for the identification of some product ions that were not predicted by two fragmentation softwares. Whereas the quadrupole MS was not designed for accurate mass measurement, delta mass errors were below 20 ppm.Then, a biotransformation study was effectedin vitro. Imatinib metabolites were produced in microsomal incubations containing CYP isozymes. Imatinib and metabolites were extracted from incubation mixtures by protein precipitation, and supernatants were injected into a liquid chromatography equipment coupled with MSn. Hydrophobic interaction liquid chromatography resolved one demethylated‐, two hydroxy‐ and three N‐oxide metabolites. Various rates of metabolite formation were observed between CYP isozymes.Liquid chromatography with deuterium oxide–containing mobile phase (H/D exchange) or incorporation of18O from H218O added in the incubations was performed to elucidate the metabolite structure. Various MSnproduct scans (n⩽ 4) were acquired on the linear ion trap or on the triple‐quadrupole MS. Postulated structures of new metabolites are addressed. Copyright © 2006 John Wiley & Sons, Ltd.
Study of transaldolase deficiency in urine samples by capillary LC‐MS/MS
Authors: Vas György , Conkrite Karina , Amidon Wendy , Qian Yueming , Bánki Katalin , Perl András 
Published: February 2006

AbstractTransaldolase (TAL) is a key enzyme of the pentose phosphate pathway (PPP). TAL deficiency is a newly recognized cause of liver cirrhosis. We have developed an ion‐pair LC separation combined with negative ion electrospray MS/MS detection method to assess PPP metabolites in urine samples from TAL‐deficient mice. Sedoheptulose 7‐phosphate (S7P), C5‐polyols D‐arabitol and D‐ribitol, and 6‐phosphogluconate (6PG) levels were markedly increased in urine of TAL‐deficient mice with respect to those of wild‐type and heterozygote littermates. The detection limits of S7P, D‐arabitol, and 6PG were 0.15 ± 0.015 pmol, 3.5 ± 0.41 pmol, and 0.61 ± 0.055 pmol, respectively. The limit of quantitation was 0.4 ± 0.024 nmol/ml for S7P, 1.6 ± 0.11 nmol/ml for 6PG and 10 ± 0.7 nmol/ml for D‐arabitol. Additional metabolites, hexose 6‐phosphates (m/z 259), D‐ribose 5‐phosphate and D‐xylulose 5‐phosphate (m/z 229), D‐fructose 1,6‐diphosphate (m/z 339), C6‐polyols (m/z 181) and GSSG (m/z 611), that have been positively identified in mouse urine, showed similar levels in control and TAL‐deficient mice. Copyright © 2006 John Wiley & Sons, Ltd.
Designer drugs 2,5‐dimethoxy‐4‐bromo‐amphetamine (DOB) and 2,5‐dimethoxy‐4‐bromo‐methamphetamine (MDOB): studies on their metabolism and toxicological detection in rat urine using gas chromatographic/mass spectrometric techniques
Authors: Ewald Andreas H. , Fritschi Giselher , Bork Wolf‐Rainer , Maurer Hans H. 
Published: February 2006

AbstractStudies are described on the metabolism and the toxicological analysis of the amphetamine‐derived designer drug 2,5‐dimethoxy‐4‐bromo‐amphetamine (DOB) and its corresponding N‐methyl analogue 2,5‐dimethoxy‐4‐bromo‐methamphetamine (MDOB) in rat urine using gas chromatographic/mass spectrometric techniques. The identified metabolites indicated that DOB was metabolized by O‐demethylation followed by oxidative deamination to the corresponding ketone as well as deamination followed by reduction to the corresponding alcohol. Other metabolic pathways were O,O‐bisdemethylation or hydroxylation of the side chain followed by O‐demethylation and deamination to the corresponding alcohol. The expected oxo compound after deamination could not be detected. All metabolites carrying hydroxy groups were found to be partly excreted in the conjugated form. MDOB underwent O‐demethylation, O,O‐bisdemethylation, or hydroxylation of the side chain followed by O‐demethylation. Additional N‐demethylation to DOB occurred, including the above‐mentioned metabolites. Again, all metabolites carrying hydroxy groups were found to be partly excreted in the conjugated form. The authors' systematic toxicological analysis (STA) procedure using full‐scan GC/MS after acid hydrolysis, liquid–liquid extraction, and microwave‐assisted acetylation allowed the detection of an intake of a dose of DOB and MDOB in rat urine that corresponds to a common drug user's dose. Assuming a similar metabolism, the described STA procedure in human urine should be suitable as proof of an intake of DOB and MDOB. Copyright © 2006 John Wiley & Sons, Ltd.
Alcoa's Michigan Casting Center runs the business from the bottom up
Authors: Groszkiewicz Dan , Warren Brent 
Published: February 2006

AbstractA manufacturing facility set out to tackle serious production problems and workforce instability. With each level of improvement came an even deeper understanding of other problems and opportunities. Now, five years later, a new operating philosophy, organizational structure, flow of processes, and set of tools enable the hourly associates to run the plant and managers to focus on more strategic issues—and a once‐troubled business is now healthy and competitive. © 2006 Wiley Periodicals, Inc.
Factiva reshapes marketing for better lead generation
Authors: Scott Alan 
Published: February 2006

AbstractIn the fast‐changing arena of on‐line news and business information search and retrieval, markets do not stand still. And neither could the marketing function of three‐year‐old Factiva. The marketing organization leveraged new leadership, market intelligence, technology, decision‐making tools, and a new mind set of collaboration to achieve a top‐to‐bottom, inside‐out transformation. The results are a more customer‐centric go‐to‐market strategy, a new lead generation infrastructure, better alignment with the sales process, and a marketing team that sees change as the name of the game. © 2006 Wiley Periodicals, Inc.
Strategic HR management creates value at Target
Authors: Ramlall Sunil J. 
Published: February 2006

AbstractIn the competitive jungles of discount retailing, Target consistently ranks among the fittest. Attributing its sustained high performance to the successful Target brand, the company has tapped every employee to be a brand manager. Four core strategies of the HR function, which operates as a full business partner at Target, have been keys to building and motivating a workforce that creates value for customers and stakeholders. © 2006 Wiley Periodicals, Inc.
Adsorption of some benzohydroxamic acid derivatives on copper oxide: assignment and interpretation of SERS spectra
Authors: Blajiev Orlin , Terryn Herman , Hubin Annick , Soukupova Ludmila , Geerlings Paul 
Published: February 2006

AbstractThe general aim of this work is to obtain information about the adsorption geometry of several benzohydroxamic acid (BHA) derivatives deposited on copper oxide. The investigation is done by means of surface enhanced Raman spectroscopy (SERS). In order to interpret the experimental information, an assignment of the SERS spectra is carried out. The process of assignment is supported by theoretical spectra derived from quantum‐chemical calculations. As the size of the molecules and the overall lack of symmetry of the adsorbate‐substrate system hinder the transparent description of the molecular vibrations, the local symmetry of the benzene is used as a basic classification feature. Such an approach is justified because, according to the theoretical spectra, the vibrations typical for the free benzene ring are conserved in the studied molecules. The deformations of the substituent and hydroxamic groups are added as a secondary descriptive element. On the basis of the spectrum assignment, the common vibrations typical for all investigated compounds and those used for identification that are pertinent to each of them, are classified. The surface selection rule is then qualitatively applied in order to derive information about the adsorption geometry. Copyright © 2006 John Wiley & Sons, Ltd.
An Organic/Inorganic Nanocomposite Consisting of Polymuconate and Silver Nanoparticles
Authors: Matsumoto Akikazu , Ishikawa Tomoyuki , Odani Toru , Oikawa Hidetoshi , Okada Shuji , Nakanishi Hachiro 
Published: February 2006

AbstractSummary: We have fabricated a nanocomposite consisting of a crystalline polymer and fine metal particles. The intercalation of alkali metal ions into the layered polymer crystals, which were prepared by the solid state polymerization of dodecylammonium muconate, was achieved by heterogeneously stirring the reacting solid polymers in a solution of sodium hydroxide in methanol at room temperature. An ion exchange reaction was similarly carried out in a silver nitrate solution, which was followed by photoreduction, leading to the formation of fine silver particles in the crystalline polymer (the organic matrix). By controlling the amount of silver ions introduced, we have fabricated an organic/inorganic nanocomposite containing silver nanoparticles with well controlled size and distribution, the characteristics of which were measured by transmission electron microphotography, UV‐visible diffuse reflectance spectroscopy and a small‐angle X‐ray scattering method.
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