bluuebunny/crossref_metadata_2025_split huggingface dataset:
Cloricromene conjugates with short‐chain alkylamino acids: synthesis and biological evaluation
Authors: Pignatello Rosario , Puleo Antonina , Giustolisi Simona , Cuzzocrea Salvatore , Dugo Laura , Caputi Achille P. , Puglisi Giovanni 
Published: December 2002

AbstractLipophilic amide conjugates of cloricromene (AD6) with alkylamino acids were designed in order to improve their central nervous system efficacy and to obtain more stable molecules in the bloodstream. In vivo effects on mean arterial blood pressure (MAP) and tumor necrosis factor (TNF)‐α plasma levels in Sprague‐Dawley rats subjected to endotoxic shock, induced by administration of Escherichia coli lipopolysaccharides (LPS) along with AD6 or its amide conjugates, were evaluated to assess whether the modification of the drug's carboxylic moiety through an amide bond would affect its pharmacological activity. LPS (4 mg kg−1 iv) elicited a time‐dependent decrease in MAP. Administration of AD6 conjugates 1 h prior to LPS delayed the development of late‐phase hypotension. LPS‐induced increases in TNF‐α plasma levels were also inhibited by the tested conjugates, with efficacies close to that of free AD6. In vitro stability studies of the conjugates indicated that they did not degrade rapidly into AD6 in the culture medium, suggesting that the observed effects can be ascribed to the conjugates themselves, and not to the cloricromene released after their hydrolytic degradation. Drug Dev. Res. 57:115–121, © 2002 Wiley‐Liss, Inc.
A brief questionnaire to assess readiness to change in adolescents with eating disorders: its applications to group therapy
Authors: Gusella Joanne , Butler Gordon , Nichols Laura , Bird Debbie 
Published: December 2002

AbstractThere has been little attention paid to the motivation of adolescents entering treatment for an eating disorder. The present study investigates a questionnaire designed to assess readiness to change based on Prochaska and DiClemente's model. The Motivational Stages of Change for Adolescents Recovering from an Eating Disorder (MSCARED) was examined with 34 adolescent girls attending one of six eating disorder treatment groups. The assessment prior to, and at the termination of the groups, included the MSCARED; Children's Depression Inventory (CDI); Perceived Body Image Scale (PBIS); Eating Disorders Inventory (EDI‐2—pre‐only); and, the Group Evaluation Form (post‐only). The MSCARED proved to be easy for youth to complete, reliable, and demonstrated concurrent and predictive validity. While the group was beneficial to girls at each stage of change, greater gains were reported by those who started at a more advanced stage. The clinical and research implications of measuring motivation to change are discussed. Copyright © 2002 John Wiley & Sons, Ltd and Eating Disorders Association.
Eating disorders in teenagers in east London: a survey
Authors: Bhugra Dinesh , Bhui Kamaldeep 
Published: December 2002

AbstractBackground:Cultural factors have been shown to shape eating disorder symptoms. The origins of this cultural influence have rarely been investigated, although identity development is known to be important in the development of eating disorders. This study explores the prominence of bulimic symptoms and acculturation indices in order to further explain the association of the two. Quantitative and qualitative methods are used.Method:In a mixed sex school in East London all teenagers over the age of 13 years were given the BITE questionnaire and an acculturation schedule. A random sample of students proceeded to a second stage unstructured interview, during which a diagnosis on DSM‐III‐R criteria was established to make sense of the qualitative data.Results:A total of 266 subjects completed the questionnaire. A sample of 31 were interviewed for qualitative accounts of their eating pattern and their identity development. Asians were more likely to think about food, to fast and to indulge in compulsive eating. African–Caribbeans were more likely to eat ‘sensibly’ in front of others and make up in private. There were differences in acculturation items and bulimic symptoms among Asians appear to have more sociocentric origins.Conclusions:Cultural identity and acculturative processes influence the development of and form of bulimia. Copyright © 2002 John Wiley & Sons, Ltd and Eating Disorders Association.
Relationship of dissociative experiences to body shape concerns in eating disorders
Authors: Beato Luis , Rodríguez Cano Teresa , Belmonte Antonia 
Published: December 2002

AbstractObjective:To examine the relationship of dissociative experiences to body shape concerns in a Spanish sample of eating disorders as compared to a general population.Method:118 eating disordered outpatients and 64 controls completed the Body Shape Questionnaire (BSQ), the Rosenberg Self‐esteem Scale (RSE) and the Dissociative Experiences Scale (DES). Scores were compared within different diagnostic categories. Regression analysis was used to assess the predictive power of the DES and RSES for the BSQ.Results:36 (30.5 per cent) patients were found to be at high risk for dissociative disorders. In patients, DES together with RSES scores were predictors for BSQ.Discussion:These findings are consistent with the hypothesis that, in a subgroup of eating disorders, dissociation might be associated to the degree of dissatisfaction towards their own body and it might represent a way of coping with a negative self‐image. Copyright © 2003 John Wiley & Sons, Ltd and Eating Disorders Association.
Geoarchaeology of the Cooper site, northwest Oklahoma: Evidence for multiple Folsom bison kills
Authors: Carter Brian J. , Bement Leland C. 
Published: December 2002

AbstractStratified bison kills are rare in Paleoindian contexts on the North American Plains. The Cooper site is a Southern Plains example of an arroyo utilized on three separate occasions by Folsom hunters to trap and kill bison. Geoarchaeological investigations of the Cooper site, including reconstructing the site setting, analyses of the soils and sediments, and detailed stratigraphic descriptions, were employed to characterize the arroyo fill sequence. Three bone beds were found in stratified, sandy loam alluvium beneath eolian fine sandy loam within a paleoarroyo. A buried soil with Btk and Bk horizons formed in the alluvium above the bone beds. The bones are associated with Cg horizons; hence, the bison remains decomposed in anaerobic conditions. Alluvial deposits separating the three bone beds ranged in thickness from 1 to 30 cm and were thickest down the axis of the paleoarroyo. Additional information on the sequence of events was gleaned from the position of a painted bison skull and the condition of the bones. Combined, these lines of evidence point to three kill events and suggest that between one and ten years elapsed between the kills. © 2003 Wiley Periodicals, Inc.
Are M&A deal makers getting a wake‐up call?
Authors: Edwards James B. 
Published: December 2002

AbstractIt is obvious we are in a tough period for mergers and acquisitions (M&A). Today's
unforgiving economy leaves little margin for error. What are the implications for management and investors?
How should we change our strategies? How should we structure future deals? © 2003 Wiley
Periodicals, Inc.
Savvy exit strategies for mid‐sized companies
Authors: Kupferman Martin 
Published: December 2002

AbstractCan you be as smart in exiting your business as you have been in building it? Many small or
mid‐sized business owners believe the future will take care of itself—if only they handle
day‐to‐day operations well. But that's overly optimistic, warns the author. Instead, he
explains savvy exit strategies that have worked for his clients. © 2003 Wiley Periodicals,
Inc.
Software systems: The missing element in M&A planning
Authors: Fitzgerald Mike 
Published: December 2002

AbstractIn the rush to complete a merger, the problem of merging two different IT systems often gets short shrift.
Applications software, operations, and methodologies are particularly important to consider. Merging two companies
will produce endless problems if their software isn't compatible. The author shows how to avoid that
nightmare. What factors should you consider? How can you steer clear of common mistakes?
© 2003 Wiley Periodicals, Inc.
What is the “true cost” of processing a freight bill?
Authors: Bass Howard K. , Garg Ashish , Iijima T.J. 
Published: December 2002

AbstractIn the current downturn, managers are searching for the so‐called “hidden fat” in their
departmental budgets. One area where focusing management attention could yield substantial value is the frequently
neglected accounts receivable (A/R) function. This article seeks to provide finance professionals
with rigorous estimates of A/R costs in the commercial freight industry. While pure processing costs are
significant, implicit financial costs such as receivable carrying costs can run up to three or four times higher
than processing costs. Web‐based payment solutions will continue to provide sterling opportunities to
improve relationships with trading partners, to save time, and to improve profit margins by cutting costs.
© 2003 Wiley Periodicals, Inc.
Who cooked the books?
Authors: Goldberg Stephen R. , Godwin Joseph H. 
Published: December 2002

AbstractMulford, Charles W., and Eugene Comiskey. 2002. The Financial Numbers Game; Detecting Creative
Accounting Practices (New York: John Wiley & Sons)Albrecht, W. Steve. 2003. Fraud Examination (Mason, Ohio: South‐Western, a
division of Thomson Learning)
Pattern recognition and massively distributed computing
Authors: Davies E. Keith , Glick Meir , Harrison Karl N. , Richards W. Graham 
Published: December 2002

AbstractA feature of Peter Kollman's research was his exploitation of the latest computational techniques to devise novel applications of the free energy perturbation method. He would certainly have seized upon the opportunities offered by massively distributed computing. Here we describe the use of over a million personal computers to perform virtual screening of 3.5 billion druglike molecules against protein targets by pharmacophore pattern matching, together with other applications of pattern recognition such as docking ligands without any a priori knowledge about the binding site location. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1544–1550, 2002
pKa, MM, and QM studies of mechanisms of β‐lactamases and penicillin‐binding proteins: Acylation step
Authors: Massova Irina , Kollman Peter A. 
Published: December 2002

AbstractThe acylation step of the catalytic mechanism of β‐lactamases and penicillin‐binding proteins (PBPs) has been studied with various approaches. The methods applied range from molecular dynamics (MD) simulations to multiple titration calculations using the Poisson–Boltzmann approach to quantum mechanical (QM) methods. The mechanism of class A β‐lactamases was investigated in the greatest detail. Most approaches support the critical role of Glu‐166 and hydrolytic water in the acylation step of the enzymatic catalysis in class A β‐lactamases. The details of the catalytic mechanism have been revealed by the QM approach, which clearly pointed out the critical role of Glu‐166 acting as a general base in the acylation step with preferred substrates. Lys‐73 shuffles a proton abstracted by Glu‐166 Oε to the β‐lactam nitrogen through Ser‐130 hydroxyl. This proton is transferred from Oγ of the catalytic Ser‐70 through the bridging hydrolytic water to Glu‐166 Oε. Then the hydrogen is simultaneously passed through SN2 inversion mechanism at Lys‐73 Nζ to Ser‐130 Oγ, which loses its proton to the β‐lactam nitrogen. The protonation of β‐lactam nitrogen proceeds with an immediate ring opening and collapse of the first tetrahedral species into an acyl‐enzyme intermediate. However, the studies that considered the effect of solvation lower the barrier for the pathway, which utilizes Lys‐73 as a general base, thus creating a possibility of multiple mechanisms for the acylation step in the class A β‐lactamases. These findings help explain the exceptional efficiency of these enzymes. They emphasize an important role of Glu‐166, Lys‐73, and Ser‐130 for enzymatic catalysis and shed light on details of the acylation step of class A β‐lactamase mechanism. The acylation step for class C β‐lactamases and six classes of PBPs were also considered with continuum solvent models and MD simulations. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1559–1576, 2002
Dynamic Charge Equilibration‐Morse stretch force field: Application to energetics of pure silica zeolites
Authors: Sefcik Jan , Demiralp Ersan , Cagin Tahir , Goddard William A. 
Published: December 2002

AbstractWe present the Dynamic Charge Equilibration (DQEq) method for a self‐consistent treatment of charge transfer in force field modeling, where atomic charges are designed to reproduce electrostatic potentials calculated quantum mechanically. Force fields coupled with DQEq allow charges to readjust as geometry changes in classical simulations, using appropriate algorithms for periodic boundary conditions. The full electrostatic energy functional is used to derive the corresponding forces and the second derivatives (hessian) for vibrational calculations. Using DQEq electrostatics, we develop a simple nonbond force field for simulation of silica molecular sieves, where nonelectrostatic interactions are described by two‐body Morse stretch terms. Energy minimization calculations with the new force field yield accurate unit cell geometries for siliceous zeolites. Relative enthalpies with respect to quartz and third‐law entropies calculated from harmonic vibrational analysis agree very well with available calorimetric data: calculated SiO2 enthalpies relative to α‐quartz are within 2 kJ/mol and entropies at 298 K are within 3 J/mol K of the respective experimental values. Contributions from the zero point energy and vibrational degrees of freedom were found to be only about 1 kJ/mol for the free energy of mutual transformations between microporous silica polymorphs. The approach presented here can be applied to interfaces and other oxides as well and it is suitable for development of force fields for accurate modeling of geometry and energetics of microporous and mesoporous materials, while providing a realistic description of electrostatic fields near surfaces and inside pores of adsorbents and catalysts. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1507–1514, 2002
Hybrid QM/MM molecular dynamics simulations for an ionic SN2 reaction in the supercritical water: OH− + CH3Cl → CH3OH + Cl−
Authors: Hori Takumi , Takahashi Hideaki , Nitta Tomoshige 
Published: December 2002

AbstractA hybrid real space quantum mechanical/molecular mechanical (RS‐QM/MM) method has been applied to an ionic SN2 reaction (OH− + CH3Cl → CH3OH + Cl−) in water solution to investigate dynamic solvation effects of the supercritical water (SCW) on the reaction. It has been demonstrated that the approaching process of OH− to methyl group is prevented by water molecules in the ambient water (AW), while the reaction takes place easily in the gas phase. Almost the same solvation effect on the dynamics of OH− is observed in the SCW, though the bulk density of water is substantially reduced compared with that of the AW. It has been shown that the solvation of the SCW around the OH anion is locally identical to that of the AW due to the strong ion‐dipole interactions between OH− and water molecules. At the transition state, the QM/MM simulations have revealed that the excess electron is quite flexible, and the charge volume, as well as the fractional charges on atoms, vary seriously depending on the instantaneous solvent configurations. However, it has been found that the solvation energy in the SCW can be qualitatively related to the HOMO volume of the system by Born's equation. © 2002 Wiley Periodicals, Inc. J Comput Chem 24: 209–221, 2003
Inter‐ and intramolecular potential for the N‐formylglycinamide‐water system. A comparison between theoretical modeling and empirical force fields
Authors: Hermida‐Ramón Jose Manuel , Brdarski Steve , Karlström Gunnar , Berg Ulf 
Published: December 2002

AbstractAn intramolecular NEMO potential is presented for the N‐formylglycinamide molecule together with an intermolecular potential for the N‐formylglycinamide‐water system. The intramolecular N‐formylglycinamide potential can be used as a building block for the backbone of polypeptides and proteins. Two intramolecular minima have been obtained. One, denoted as C5, is stabilized by a hydrogen bonded five member ring, and the other, denoted as C7, corresponds to a seven membered ring. The interaction between one water molecule and the N‐formylglycinamide system is also studied and compared with Hartree‐Fock SCF calculations and with the results obtained for some of the more commonly used force fields. The agreement between the NEMO and SCF energies for the complexes is in general superior to that of the other force fields. In the C7 region the surfaces obtained from the intramolecular part of the commonly used force fields are too flat compared to the NEMO potential and the ab initio calculations. We further analyze the possibility of using a charge distribution obtained from one conformation to describe the charge distribution of other conformations. We have found that the use of polarizabilities and generic dipoles can model most of the changes in charge density due to the different geometry of the new conformations, but that one can expect additional errors in the interaction energies that are of the order of 1 kcal/mol. © 2002 Wiley Periodicals, Inc. J Comput Chem 24: 161–176, 2003
Enhanced docking with the mining minima optimizer: Acceleration and side‐chain flexibility
Authors: Kairys Visvaldas , Gilson Michael K. 
Published: December 2002

AbstractThe ligand–protein docking algorithm based on the Mining Minima method has been substantially enhanced. First, the basic algorithm is accelerated by: (1) adaptively determining the extent of each energy well to help avoid previously discovered energy minima; (2) biasing the search away from ligand positions at the surface of the receptor to prevent the ligand from staying at the surface when large sampling regions are used; (3) quickly testing multiple different ligand positions and orientations for each ligand conformation; and (4) tuning the source code to increase computational efficiency. These changes markedly shorten the time needed to discover an accurate result, especially when large sampling regions are used. The algorithm now also allows user‐selected receptor sidechains to be treated as mobile during the docking procedure. The energies associated with the mobile side chains are computed as if they belonged to the ligand, except that atoms at the boundary between side chains and the rigid backbone are treated specially. This new capability is tested for several well‐known ligand/protein systems, and preliminary application to an enzyme whose substrate is unknown—the recently solved hypothetical protein YecO (HI0319) from Haemophilus influenzae—indicates that side‐chains relaxations allow candidate substrates of various sizes to be accommodated. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1656–1670, 2002
Perturbations in paracrine control of the circulation: Role of the endothelial‐derived vasomediators, endothelin‐1 and nitric oxide
Authors: Mawji Imtiaz A. , Marsden Philip A. 
Published: December 2002

AbstractCentral to the control of vascular resistance in the systemic and pulmonary circulation and at the solid organ level is the function of the endothelial‐derived vasomediators, endothelin‐1 (ET‐1) and nitric oxide. Regulation of steady‐state levels of ET‐1 and endothelial nitric oxide synthase (eNOS) mRNAs represents an early and influential step in their biosynthesis and is highly responsive to exogenous stimuli. ET‐1 is expressed from a rapidly inducible promoter to generate a highly labile mRNA. Conversely, the eNOS promoter generates a constitutive level of a very stable mRNA and utilizes posttranscriptional mechanisms to modulate mRNA expression. The response of these genes in models of cellular activation commonly reflects a reciprocal pattern of regulation, namely, transcriptional induction of ET‐1 and destabilization of the eNOS mRNA. Elucidating the mechanisms influencing ET‐1 and eNOS mRNA is providing novel insight into endothelial gene regulation and providing opportunities for future therapeutic strategies. Microsc. Res. Tech. 60:46–58, 2003. © 2002 Wiley‐Liss, Inc.
Hormone regulation of endothelial apoptosis and proliferation in vessel regression and angiogenesis
Authors: Kontogeorgos George , Kontogeorgou Christina N. 
Published: December 2002

AbstractApoptosis and endothelial proliferation represent two adverse events which take place during vessel regression and angiogenesis, respectively. Apoptosis, an intrinsically activated programmed cell death, regulates cell elimination during vessel regression. In contrast, angiogenesis involves endothelial cell proliferation, migration, and vascular formation. Several molecules, including growth factors and cytokines, produced by endothelial cells and by other cells within the vicinity of the capillary network, regulate apoptosis and angiogenesis. Hormones and endocrine peptides acting via specific receptors located on the endothelial and perivascular stromal cells also have been found to be involved in the regulation of these two major antagonistic processes. The need for a better understanding of the mechanisms involved in hormone regulation of endothelial cell during apoptosis and angiogenesis is of great importance. The accumulating knowledge of hormone regulation may contribute to the introduction of new therapeutic strategies targeting the endothelial cells. Microsc. Res. Tech. 60:59–63, 2003. © 2002 Wiley‐Liss, Inc.
Inhibition of angiogenesis at endothelial cell level
Authors: Jekunen Antti , Kairemo Kalevi 
Published: December 2002

AbstractTargeting of proliferating endothelial cells may allow a new therapeutic strategy against malignant tumors. Endothelial cells are easily accessible through the blood stream and genetically stable, reducing the possibility of acquiring drug resistance. There are numerous candidates for angiogenesis targets of drug development, e.g. a single endothelial cell has 2,000–20,000 different receptors on a cell membrane and inside a cell there are hundreds of second messengers. Inhibitors that are active at endothelial cells can be placed in three main groups inducing blockage of endothelial cell activator, direct inhibition of endothelial cells, inhibition of endothelial specific signaling. This review summarizes different approaches already in clinical trials. Specific effort is taken to give a view of and a new perspective over clinically relevant basic mechanisms, e.g. VEGF, ETS and radionanotargeting. It is clear that aggressive development work both at the preclinical and clinical levels is still needed; however, breakthroughs in applied therapies are expected at any time. Microsc. Res. Tech. 60:85–97, 2003. © 2002 Wiley‐Liss, Inc.