cssi/SciSciGPT-SciSciNet huggingface dataset:
Developing a Computational Chemistry Framework for the Exascale Era

Within computational chemistry, the NWChem package has arguably been the de facto standard for running high-accuracy numerical simulations on the most powerful supercomputers. In order to better address the challenges presented by emerging exascale architectures, the decision has been made to rewrite NWChem. Design of the resulting package, NWChemEx, has been driven by exascale computing; however, significant additional design considerations have arisen from the team's involvement with the Molecular Sciences Software Institute (MolSSI). MolSSI is a National Science Foundation initiative focused on establishing coding and data standards for the computational chemistry community. As a result, NWChemEx is built upon a general computational chemistry framework called the simulation development environment (SDE) that is designed with a focus on extensibility and interoperability. The present manuscript describes the modular approach of the SDE and how it has been used to implement the self-consistent field algorithm within NWChemEx.
Porcine superoxide dismutase. Isolation and characterization of a relatively basic cuprozinc enzyme.

A cuprozinc superoxide dismutase has been isolated from pig liver. The enzyme is similar to previously described cuprozinc superoxide dismutases in that it is a dimer of about 32 000 molecular weight consisting of approximately two equally sized subunits, and 2 atoms of copper and two atoms of zinc per molecule. It differs, however, from previously described cuprozinc superoxide dismutases because of its higher isoelectric point; pI 6.8 vs 4.9 for bovine enzyme. The diffusion coefficient for the porcine enzyme was determined to be 7.53×10−7 cm2s−1, while the equivalent spherical hydrodynamic radius was computed as 28.5 A. The enzyme was observed to undergo self-association with time. Sulfhydryl interaction is postulated to be involved.
The Routledge Handbook of Spanish Language Teaching: metodologías, contextos y recursos para la enseñanza del español L2

Despite the vast and valuable amount of research and literature produced on Spanish language teaching (SLT) over the last decades, to date there has not been a single reference book that offers the...
An investigation of mononuclear and binuclear palladium(II) complexes of egta (egta = glycine, N,N′-(1,2-ethanediylbis(oxy-2,1-ethanediyl)bis[N-carboxymethyl]) by 1H-, 13C- and 15N-n.m.r. methods

1:1 and 2:1 palladium(II) complexes of egta4− (egta4− = glycine, N,N′-(1,2-ethanediylbis)(oxy-2,1-ethanediyl)bis[N-carboxymethyl]) were prepared by 1:1 and 2:1 addition of K2PdCl4 to K4egta, and examined by 1H-, 13C- and 15N-n.m.r. methods. The 1:1 complex, [Pd(egta)]2− in solution, utilizes a square-planar coordination comprised of two nitrogen and two glycinato carboxylate donors of egta4−, leaving two glycinato carboxylates pendant. The complex has a cis-(R,S) stereochemistry which places both pendant carboxylates below the PdN2O2 square plane and the tether backbone of egta4− in the “up, up” sense above the same plane. The cis-(R,S) assignment was assisted by computer simulations of the 13C-n.m.r. spectrum for four possible isomers. Only cis-(R,S) and trans-(R,R) calculated 13C-spectra were compatible with the observed 13C-n.m.r. pattern. The HH NOESY spectrum of [Pd(egta)]2− detects long range coupling of the backbone –OCH2CH2O– linkage with both coordinated and pendant glycinato CH2 moieties. The cis-(R,S) isomer's tortional movements allow such contacts whereas a trans-(R,R) isomer does not. The 2:1 complex, [Pd2(egta)(H2O)2] in solution has an extended-chain structure with each palladium(II) center coordinated in the mer-iminodiacetate-like coordination with two bound glycinato-functionalities.
Temperature Limits for the Brown Wheat Mite, in Colorado.

Brown wheat mites, Petrobia latens (Muller 1776, Acari: Tetranychidae), are sporadic yet economically damaging pests of winter cereals. In Colorado, their life history is closely tied to the development of winter wheat, where they are present in the field from crop planting in late September through harvest in early June. In order to withstand winter months, these mites are able to survive cold temperatures. However, the mechanisms of cold hardening and their temperature limits are unknown. This research documents the seasonal supercooling points of the brown wheat mite. Their seasonal average supercooling point stayed consistent throughout the year, never varying more than a degree from the overall average supercooling point of -17°C. The greatest variation in supercooling point was seen in the spring, during which supercooling point temperatures ranged from -9.2 to -25.5°C. We also documented the upper and lower lethal temperatures for the brown wheat mite. When comparing small nymphs to large nymph and adult stages, small nymphs were slightly more cold tolerant (lethal temperature estimates required to kill 99% of the population [LT99] were -30.8 and -30.6°C, respectively), but less heat tolerant (LT99 was 50 and 56°C, respectively).
The Design Discourse of the Advanced Beginner

This paper examines the language of design students during their processes of designing in studio sessions. We refer to the language that surrounds these acts of designing as design discourse and use a thematic content analysis of leaners’ discursive interactions to examine instances of design knowledge in action. Five studio sessions of approximately 1 hour long were transcribed into a corpus of learner discourse. An analysis of the corpus showed that 84% of the interactions contained design discourses identified in the literature on design, but almost half of those interactions revolved around tools. The discursive routines that emerged during these studio sessions inform our pedagogy and help educators of design to better recognize important design learning that might go otherwise unnoticed. Implications may include the creation of scaffolds to support the learning of instructional design and future research that looks at real instances of design discourse as guideposts to help us better create design instruction.
The spatialization and temporalization of environmental suffering

Abstract Many people live in circumstances of environmental suffering: exposure to contaminated natural resources and toxic chemicals due to a history of accident or misuse. Environmental suffering is disproportionately experienced by politically, ethnically, and economically disadvantaged group members. An analysis rooted in the concept of false consciousness (Gabel, 1975) suggests that environmental suffering narratives tend toward perspectival distortions. Although narratives from disadvantaged group members may contain defensive distortions, these are warranted by experiences of environmental suffering, and expert narratives also regularly contain distortions. Disadvantaged narratives of environmental suffering tend toward spatializing distortions: emphasizing spatial aspects, objectifying people and agents, and fixating on a tragic past. Advantaged narratives of environmental suffering tend toward temporalizing distortions: emphasizing temporal aspects, refusing to clearly assign blame, and fixating on a “miraculous” future. We present a preliminary supporting study, using quantitative text analysis, of parallel environmental suffering narratives from community members, EPA officials, and other experts.
Risk for depression and suicidal ideation among food insecure US veterans: data from the National Health and Nutrition Examination Study

Suicide and food insecurity (i.e., lack of access to food) are two major issues that affect US Veterans. Using a US-based sample, we evaluated the association between food insecurity and suicidal ideation among Veterans. Because depression often precedes suicide, we also examined the association between food insecurity and depression. Using data from 2630 Veterans who participated in the National Health and Nutrition Examination Survey 2007–2016, we conducted an adjusted linear regression model to evaluate the association between food insecurity (measured using 18-item Household Food Security Survey) and depression (measured using PHQ-9) and an adjusted binary logistic regression model to evaluate the association between food insecurity and suicidal ideation (measured using PHQ-9 Question 9). Models were adjusted for gender, age, income-to-poverty ratio, race/ethnicity, and education level. Of the sample, 11.5% were food insecure, depression scores averaged 2.86 (SD = 4.28), and 3.7% endorsed suicidal ideation. Veterans with marginal (β = 0.68, 95%CI [0.09,1.28]), low (β = 1.38, 95%CI [0.70,2.05]) or very low food security (β = 3.08, 95%CI [2.34, 3.83]) had significantly increased depression scores compared to food secure Veterans. Veterans with low (OR = 2.15, 95%CI [1.08, 4.27]) or very low food security (OR = 3.84, 95%CI [2.05, 7.20]) had significantly increased odds for suicidal ideation compared to food secure Veterans. Food insecurity in Veterans is associated with increased depression symptoms and suicidal ideation. This association strengthens as food insecurity worsens. Veterans with food insecurity should be screened for depression and suicidal ideation. Simultaneously, depression treatment plans and suicide prevention programs should consider basic needs like food security.
Minimally decremental Atriofascicular Accessory Pathway with Bidirectional Conduction

Atriofacicular pathways of Mahaim type are typically decrementally conducting accessory pathways without retrograde conduction properties, located on the right ventricular free wall at the tricuspid annulus. We report a patient with an atriofascicular pathway with minimal anterograde decremental conduction. Both long and short V-H antidromic atriofascicular reentrant tachycardias were induced and mechanism confirmed with electrophysiologic testing. Additionally, orthodromic atriofascicular reentrant tachycardia with narrow and right bundle branch block morphologies were inducible. Mahaim pathway was successfully ablated with elimination of both antidromic and orthodromic tachycardias.
Women Teachers and the Fight to Be “Good Enough”: A Call for a Pedagogy of Authenticity

Women teachers often endure trauma and shame as a result of systems of oppression that permeate schools. In this article, we share our stories as white women teachers in the U.S. to illustrate how ...
Sex as an Independent Variable in the Measurement of Satiation: A Retrospective Cohort Study

Background: Satiation is a key component of food intake regulation as it brings an eating episode to an end. The effect of sex on satiation measurement has not been characterized. Methods: This retrospective cohort study aimed to investigate the effect of sex on satiation measurement in adult participants across all body mass indices (BMI). We measured satiation with a nutrient-drink test to assess volume to fullness (VTF) and maximum tolerated volume (MTV), and/or an ad libitum meal test to assess calories consumed to fullness (CTF). We performed univariate and multiple regression analyses to estimate the contribution of sex to VTF, MTV, and CTF, compared to other biological variables, such as age, weight, height, BMI, waist-to-hip circumference (W/H), and lean mass percentage (LM%), that are known to affect these parameters. Findings: We included 959 participants (mean age 39 [SD 12] years; 70·7% female, and BMI 33 kg/m2 [8]). Females had higher BMI, W/H, and LM%. VTF, MTV, and CTF were lower in females: 704 [323] vs. 783 [328] mL, p=0·001; 1226 [384] vs. 1419 [410] mL, p<0·001; and 871 [291] vs. 1086 [326] kcal, p<0·001; respectively. Sex was a strong and independent predictor of VTF, MTF and CTF: parameter estimate [PE]=-80·8, p=0·006; PE=-124·2, p=0·0007; and PE=-110, p=0·001; respectively. Interpretation: Sex has a strong effect on satiation measured by VTF, MTV, and CTF, even after adjusting for other biological factors known to affect these parameters. Females seem to integrate intra-meal inhibition signals to consume fewer calories unrelated to body size or composition. Funding Information: Dr. Acosta is supported by NIH (NIH K23-DK114460), Mayo Clinic Center for Individualized Medicine – Gerstner Career Development Award. Dr. Camilleri receives funding related to obesity from the National Institutes of Health (NIH RO1-DK67071). Dr. Kapoor is supported by the NIA grant U54 AG044170. Declaration of Interests: Dr. Acosta is a stockholder in Gila Therapeutics, Phenomix Sciences; he serves as a consultant for Rhythm Pharmaceuticals, General Mills. Dr. Camilleri is a stockholder in Phenomix Sciences and Enterin and serves as a consultant to Takeda, Allergan, Rhythm, Kallyope, and Arena with compensation to his employer, Mayo Clinic. Dr. Kapoor serves as a consultant for Mithra and Astellas Pharmaceuticals. She is also a consultant for the company Womaness. The rest of the authors have nothing to disclose. Ethics Approval Statement: This retrospective cohort study was approved by the Institutional Review Board. All participants signed informed consent before enrollment in the original studies, and they consented to the use of their data, medical records, and samples for research.
The inverse tool principle

ECTJ, VOL. 33, NO. 1, PAGES 51-57 ISSN 0148-5806 If theory, research, and practice in instructional technology should spring from technological thinking rather than from the knowledge base in education as Heinich (1984) asserts, instructional technologists will need to reexamine many closely held ideas. While some of the ideas will grow out of contemporary science, others will emerge from age-old questions. This article focuses on one age-old issue-the most appropriate relationship of tool and tool user. In the marketplace, the relationship is simple. The worker should have the use of the most sophisticated tools the budget can afford since sophisticated tools (in the hands of a sophisticated worker) increase productivity. Little has been done to analyze this issue in the context of learning. Instead, scarce resources in education have probably caused instructional designers to avoid any analysis of the appropriate relationship between tools and their users. If a technological society requires more knowledgeable and skilled young persons to fill more demanding adult roles, tool use will be central to the learning process. Thus, instructional technologists/designers will need to examine the toolluser relationship and communicate the results of that examination to those who make economic decisions about schooling.
Comparisons of three different methods used to generate forest landscapes for spatial harvest scheduling problems with adjacency restrictions

Dealing with adjacency constraints is currently one of the main research focuses of spatial harvest scheduling problems. In the forestry literature, hypothetical landscape models are typically used to demonstrate the usefulness of new solution generation techniques. Besides basing these hypothetical landscapes on real-world forest data, simulated grids have been used as a common way to generate hypothetical forest stands, i.e., each forest stand has a regular shape and an equal number of neighbors. To avoid this regularity, Voronoi diagrams and random graphs have also been proposed in the recent forest literature to generate hypothetical landscapes that describe the location of stands and their inherent adjacency relationships. It is beneficial and necessary to examine how different simulation methods affect final solutions in regards to adjacency relationships. In this study, comparisons were made among these three methods (grids, Voronoi diagrams, and random graphs) for demonstrating and solving a typical spatial harvest scheduling problem. Advantages and disadvantages using each of the three methods are discussed and useful suggestions are provided in terms of selecting one particular method for research purposes. MCFNS 2(1):53-60.
Cryotherapy of a heterografted human bladder tumor: Long-term observations

Summary The effect of freezing (0° to −3°C), as compared to simple cooling (10° to 15°C), of a heterografted human bladder tumor was studied. The cortisonized hamster check pouch was used for the host site. The heterografted tissue was a sterile metastatic lymph node obtained from a patient with a biopsy-proven epidermoid carcinoma of the urinary bladder. The studies showed that the tumor implant was sensitive to freezing but not to cooling. The surrounding check pouch maintained its integrity with freezing. It was concluded that the tumor studied was more sensitive to freezing than the surrounding normal tissues.
Nanoparticle-Mediated Photothermal Therapy of Brain Tumors

Nanoparticles (10–1,000 nm diameter) have been investigated for use in numerous diagnostic and therapeutic applications. Gold nanoparticles are particularly appealing due to their biological inertness and the ability to conjugate a wide variety of ligands to their surface. Additionally, their optical properties can be tuned through variations of their size, shape, and composition. For example, gold–silica nanoshells, consisting of a spherical dielectric silica core (100–120 nm diameter) surrounded by a 10–20 nm gold shell, have a strong resonant absorption at approximately 800 nm where light has significant penetration in biological tissues. Following light absorption, surface electrons are photoexcited and the resultant heated electron gas is dissipated to the surrounding medium causing thermal damage. The ability of nanoparticles to convert optical energy to thermal energy makes them ideally suited for photothermal therapy (PTT). This review focuses on the utility of gold–silica nanoshells in PTT of brain tumors. PTT has proven effective in a number of in vitro and in vivo studies. Of particular clinical relevance are results demonstrating PTT efficacy in an orthotopic canine model.
A preliminary examination of a nonpurging compensatory eating disorder.

Excessive exercise and fasting represent prominent features of anorexia nervosa (AN) and nonpurging compensatory behaviors in bulimia nervosa (BN); however, not all individuals who engage in these unhealthy weight-control strategies fulfill diagnostic criteria for these disorders.1-3 It is unclear whether nonpurging compensatory behaviors are associated with sufficient distress to constitute central features of a compensatory eating disorder (CED)1 in the absence of low weight that defines AN or binge episodes that define BN. The purpose of the present study was to determine the clinical significance and distinctiveness of this particular Unspecified Feeding and Eating Disorder (UFED)4 by comparing individuals with CED to controls and to individuals with BN. For the purpose of the current study, we have defined CED by the use of excessive exercise and/or fasting for the primary purpose of compensating for food intake or controlling weight/shape at least twice/week for the past three months, the presence of undue influence of weight and shape on self-evaluation, absence of low weight, and absence of objectively large binge episodes (OBE). Several findings support the potential clinical significance of CED.1-3,5 However, previous studies have not consistently controlled for the presence of OBEs or purging or for a history of AN or BN, 1-3 and have employed a control group characterized by no efforts to influence weight or shape.6-7 Thus, elevated pathology in the CED group reported in previous studies may be better explained by a history of AN or BN, the presence of OBEs or purging, or comparisons to an unusually healthy control group. Previous investigations have provided mixed evidence regarding the distinctiveness of CED. Some studies have reported that CED appears to be separate from other eating disorders,8-9 while other studies have not (see Crow et al.10 for review). In a study of eating disorder patients, CED demonstrated the greatest likelihood of psychiatric hospitalization compared to BN-purging, BN-nonpurging, and binge eating disorder.1 In contrast, Mond et al.2 reported that a CED-like syndrome did not differ in functional impairment or eating disorder severity compared with purging disorder (PD) or BN-like syndromes. Thus, data addressing the clinical distinctiveness of a CED group are needed. The purpose of the present study was to compare a CED group with no history of other diagnosable eating disorders to healthy exercising and dieting controls and to a group with BN on measures of disordered eating, distress, and personal and family weight history. Regarding clinical significance of CED, we hypothesized that the CED group would show higher scores on the disordered eating assessments and more distress than controls. Regarding the distinctiveness of CED, we hypothesized that CED would differ from BN on weight history factors posited to contribute to OBEs in BN.
Application of thyristor-controlled phase shifters to minimize real power losses and augment stability of power systems

A method is presented for determining the optimal number of phase shifters (and their locations in the network) for minimizing real power line losses for a power system under steady-state operating conditions. Comparisons are made to show that the phase shifter significantly increases damping as compared to machines having no regulation and machines having exciter-augmented stability. >
Small molecules and chemical tools at the interface

As our understanding of the molecular mechanisms driving complex biological processes grows, the role of chemical biology will continue to expand. The 2008 American Society for Biochemistry and Molecular Biology meeting showcased recent progress in the field of chemical biology while simultaneously pointing toward the future of research at the interface between chemistry and biology.
Role Expectation as the Principal Criterion in Justice Judgment Among Hong Kong Chinese Students

ABSTRACT On the basis of a review of the dominant social philosophies and the legal system in traditional Chinese societies, I hypothesized that whether role expectations are met may be the dominant criterion of Chinese justice judgment. This contention was tested among Hong Kong Chinese students in two studies. In Study 1, I found that the traditional Chinese moral percept, “yi” (righteousness), and role expectation were the dominant criteria of justice judgment among college students. In Study 2, I found that, among high school students, violation of role expectation was used as a principal criterion in judgment concerning personal desert. The results of these two studies showed that, despite the rapid modernization process that has occurred in Hong Kong in the past decades, normative role expectation remains a dominant criterion of justice judgment among Hong Kong Chinese.
Left ventricular mass index in children with white coat hypertension.

Objectives To determine whether children with white coat hypertension (WCH) have evidence of target-organ damage by comparing the left ventricular mass index (LVMI) of subjects with WCH with that of matched normotensive and hypertensive controls. Study design Each subject in the WCH group was matched by body mass index (BMI; ± 10%), age (± 1 year), and sex to a normotensive control and a hypertensive control. Echocardiograms were reviewed to determine the LVMI for each subject. These triple matches were analyzed using repeated-measures analysis of variance to detect differences in LVMI among the 3 groups. Results A total of 27 matched triplets were established. The groups were comparable for sex, age, and BMI. Mean LVMI was 29.2 g/m 2.7 for the normotensive group, 32.3 g/m 2.7 for the WCH group, and 35.1 g/m 2.7 for the sustained hypertensive group (normotensive vs WCH, P = .028; WCH vs sustained hypertension, P = .07). Left ventricular hypertrophy was not present in any subject in the normotensive or WCH groups, but was found in 26% of the sustained hypertensive subjects ( P Conclusions After controlling closely for BMI, the LVMI in the subjects with WCH was between that of the normotensives and sustained hypertensives, suggesting that WCH may be associated with hypertensive end-organ effects.
X-Ray photoelectron spectroscopy of BSA and ethyl vinyl sulfone modified BSA

Abstract X-ray photoelectron spectroscopy (XPS) can be used to detect and measure the chemical modification of bovine serum albumin (BSA) by ethyl vinyl sulfone (EVS). The analysis is based on the different binding energies (BE) of the 2p electrons from the sulfur that occurs naturally in BSA—163 electron volts (eV)—and the corresponding electrons of the introduced sulfone group—168 eV. The nitrogen: sulfur atom ratios in a series of BSA derivatives measured by XPS agree with corresponding values from elemental and amino acid analyses. The signal due to the sulfone group decreased during exposure to X-radiation in the instrument. Thus, XPS is also useful for measuring the susceptibility of protein substituent groups to X-radiation.
A rapid approach to modeling species–habitat relationships

A growing number of species require conservation or management efforts. Success of these activities requires knowledge of the species' occurrence pattern. Species-habitat models developed from GIS data sources are commonly used to predict species occurrence but commonly used data sources are often developed for purposes other than predicting species occurrence and are of inappropriate scale and the techniques used to extract predictor variables are often time consuming and cannot be repeated easily and thus cannot efficiently reflect changing conditions. We used digital orthophotographs and a grid cell classification scheme to develop an efficient technique to extract predictor variables. We combined our classification scheme with a priori hypothesis development using expert knowledge and a previously published habitat suitability index and used an objective model selection procedure to choose candidate models. We were able to classify a large area (57,000 ha) in a fraction of the time that would be required to map vegetation and were able to test models at varying scales using a windowing process. Interpretation of the selected models confirmed existing knowledge of factors important to Florida scrub-jay habitat occupancy. The potential uses and advantages of using a grid cell classification scheme in conjunction with expert knowledge or an habitat suitability index (HSI) and an objective model selection procedure are discussed.
Error propagation in a closed-loop adaptive optics system : a comparison between Shack-Hartmann and curvature wave-front sensors

Abstract It is shown that the error propagation problem associated with curvature sensing can be offset when the sensor is used in a closed feedback loop with an unresolved reference point source. A demonstration is given in the ideal case of full compensation under low noise conditions.
Rupert waterhouse and carl friderichsen: adrenal apoplexy

Abstract The Waterhouse-Friderichsen (WFS) syndrome, also known as purpura fulminans, is described as acute hemorrhagic necrosis of the adrenal glands and is most often caused by meningococcal infection. This clinical entity is more frequently seen in the pediatric than the adult population and is associated with a high morbidity and mortality. The initial presenting complaints for patients with the WFS usually include a diversity of nonspecific, vague symptoms such as cough, dizziness, headache, sore throat, chills, rigors, weakness, malaise, restlessness, apprehension, myalgias, arthralgias, and fever. These symptoms are usually abrupt in their onset. Petechiae are present in approximately 50–60% of patients. The clinical diagnosis of WFS may be relatively straightforward or extremely challenging. Patients who appear in the initial and nontoxic-appearing stage without any skin lesions may be difficult to distinguish from a benign viral illness. When a patient presents with fever and petechiae, WFS must be considered, even when the patient has a non-toxic appearance. Due to the rapid progression and often devastating consequences, therapy should be instituted as soon as the diagnosis is suspected.
Trypsin Inhibitor Activity and Tannin Content Do Not Affect Calcium Bioavailability of Three Commonly Consumed Legumes

Calcium bioavailability from legumes containing a range in trypsin inhibitor activity (TIA) and tannin concentration was studied. Three cultivars (Phaseolus vulgaris) were hydroponically grown and intrinsically labeled with 4SCa. Raw and cooked legumes were fed to six groups of 6-wk old male Sprague-Dawley rats. Another group received an intraperitoneal (IP) injection of 45Ca. An eighth group was fed a casein metal extrinsically labeled with 45Ca. The absorption of calcium from legumes by rats averaged 47.1 ± 7.5% of IP dose. Average phytate content of the legumes was 1.7% and oxalate 0.37%. Raw legumes had an average of 15000 TIA units/g of whole bean, which were completely removed by cooking. Calcium absorption was unaffected by TIA or tannin content. Reduced availability of bean calcium was likely due to phytate and/or oxalate present in legumes.
Feature activated molecular dynamics : parallelization and application to systems with globally varying mechanical fields

A recently developed hybrid molecular dynamics method (Feature Activated Molecular Dynamics, or FAMD), which was originally designed to extend the scope of certain types of molecular dynamics simulations, is extended here in two ways. First, the method is modified to execute on parallel computer architectures using the MPI communication interface. The parallel FAMD algorithm is demonstrated to be computationally efficient and to substantially increase the length scales accessible with molecular dynamics. The performance of the parallel algorithm is demonstrated using a crystalline system containing 1× 106 atoms, in which 1000 supersaturated self-interstitials are introduced and allowed to aggregate for about 4 ns. In the second part of this paper, the FAMD method is applied to problems in which spatio-temporally varying stress fields are present throughout the simulation cell. In particular, we consider the evolution of a spherical void in a hydrostatically stressed silicon crystal and show that the method can capture the extremely rapid void cavitation dynamics following material failure. Once again, the FAMD approach is demonstrated to provide substantial computational advantages over standard molecular dynamics.
Human fetal liver gamma/delta T cells predominantly use unusual rearrangements of the T cell receptor delta and gamma loci expressed on both CD4+CD8- and CD4-CD8- gamma/delta T cells

Substantial numbers of both alpha/beta and gamma/delta T cells are present in human fetal liver, which suggests a role of the fetal liver in T cell development. The diversity of fetal liver T cell receptor (TCR) gamma and delta chain rearrangements was examined among both CD4+CD8- and CD4-CD8- gamma/delta T cell clones. In addition, TCR delta chain transcripts from three fetal livers were sequenced after polymerase chain reaction amplification of TCR delta chains with V delta 1 or V delta 2 rearrangements. Five of six fetal liver gamma/delta T cell clones had a V delta 2-D delta 3-J delta 3 gene rearrangement with limited junctional diversity; three of these clones had an unusual CD4+CD8- phenotype. V delta 2-D delta 3-J delta 3 gene rearrangements were also common among both in-frame and out-of-frame transcripts from three fetal livers, indicating that they are the result of an ordered rearrangement process. TCR gamma chain sequences of the fetal liver gamma/delta T cell clones revealed V gamma 1-J gamma 2.3, V gamma 2-J gamma 1.2, and V gamma 3-J gamma 1.1 rearrangements with minimal incorporation of template-independent N region nucleotides. TCR gamma chain rearrangements found in these fetal liver T cell clones were different from those that have been observed among early thymic gamma/delta T cell populations, while similar TCR delta chain rearrangements are found among gamma/delta T cells from both sites. These data demonstrate that the fetal liver harbors gamma/delta T cell populations distinct from those found in the fetal thymus, suggesting that the fetal liver is a site of gamma/delta T cell development in humans. These unusual T cell populations may serve a specific function in the fetal immune system.
Receptor activator of nuclear factor kappa B ligand antagonists inhibit tissue inflammation and bone loss in experimental periodontitis.

Aim The purpose of this study was to assess the role of anti-bone resorptive agents and an anti-inflammatory compound in murine Porphyromonas gingivalis (P. gingivalis)-induced periodontitis. Material and Methods Six randomly assigned groups were administered vehicle (saline, control) (n = 6), P. gingivalis infection only (untreated) (n = 6), human-Fc (n = 4), Kavain (n = 6), OPG-Fc (n = 6) and Receptor activator of nuclear factor-kappa B (RANK)-Fc (n = 6) intraperitoneally at day 0, 3 and 7. Animals were euthanized on day 10 and subjected to comprehensive histomorphometric analysis. To capture the progress of inflammation, serum samples were collected at days 0, 3, 7 and 10 for levels of pro-inflammatory cytokines. Results Compared with control group, OPG-Fc, RANK-Fc and Kavain treatment showed significant bone loss reduction with OPG-Fc performing better than RANK-Fc or Kavain. Epithelial down-growth showed significant reduction in treatment groups with OPG-Fc performing better than RANK-Fc or Kavain. Finally, Kavain, OPG-Fc and RANK-Fc-treated mice displayed reduced inflammatory cell counts and cytokine expression particularly at day 7 postinfection. Conclusions RANKL antagonists and Kavain effectively reduced alveolar bone loss in P. gingivalis-induced periodontitis in our mice model. Compared with RANK-Fc, Kavain-treated animals showed milder improvement of bone and connective tissue inflammation. Therapeutic implications in the prevention of periodontal bone loss are discussed.
Mitotic anomalies induced by three inhalation halogenated anesthetics.

Three halogenated anesthetics, halothane, enflurane, and methoxyflurane, were found to induce segregational errors in mammalian (in vitro) and avian (in vivo) cells. These abnormalities included multipolar spindles, unequal divisions, chromosome lagging, stickiness, and multiple nucleation. There was no significant increase of frequency of chromosome breakage above the control levels. Probably these compounds affect the material forming spindle microtubules but not DNA.
Optimistic parallel simulation over a network of workstations

The low cost and scalability of a PC and Ethernet-based network of workstations (NOW) makes the NOW an attractive platform for parallel discrete event simulation (PDES). This paper discusses the demands a parallel simulation places upon a network that connects distributed workstations, and presents two approaches to managing inter-processor communication in PDES on a NOW.
Star Wars: A developmental study of expert and novice knowledge structures

Abstract Using the domain of “Star Wars”, expert and novice groups were delineated within each of six grade levels: 2, 3, 5, 7, 9, and college. A hierarchical structure of “Star Wars” containing high-level goals, subgoals, and basic actions was constructed. A probe procedure determined whether a subject could successively identify a basic action and its related subgoals and high-level goals. In addition, subjects identified the antagonists' goals and story theme. All analyses yielded significant effects of knowledge and of age, a significant interaction occurring only once. Analyses indicated that older experts' story representations were qualitatively different from those of younger experts, the former being based upon a political-ethical-military “international conflict” schema, the latter upon a military-based “good guy-bad guy” schema. Older novices, also employing an “international conflict” schema, were poor in relating actions to the schema. Younger novices performed poorly, showing little evidence of schema utilization. It was concluded that (a) age-related representational differences were due primarily to the differential prior knowledge of schema, and (b) expert-novice differences of older individuals were due to differential ability to utilize thematic and major goal knowledge to interpret actions, while for younger individuals expert-novice differences were due to the expert's superior ability to interpret specific story actions in relation to the “good guy-bad guy” schema.
Institutional Determinants of Success Among Forestry-Based Carbon Sequestration Projects in Sub-Saharan Africa

Summary This paper contributes to the debate on the economic and social implications of carbon forestry through the study of 42 programs in Africa using carbon offset payments to fund tree-planting activities. Such projects may be understood as multi-layered collective action problems: growing trees for carbon offsets requires not only international financial incentives to plant trees, but also local institutions to monitor, impose sanctions, and distribute benefits. Consistent with economic theories, large projects appear to realize economies of scale. Contrary to expectations, community-based projects on lower-quality sites often successfully generate and sell offsets, while private for-profit initiatives appear susceptible to collapse.
A nonisotopic assay for unambiguous assignment of DNA glycosylase functionality

DNA glycosylase assays still commonly involve the use of radioactively end-labeled DNA substrates, although in recent years a few nonradioactive methods have been described [1–3]. All reported assays, however, have in common that they are strand cleavage assays. In contrast to DNA glycosylases with inherent strand-scission activity (i.e., DNA glycosylases/AP-lyases), monofunctional DNA glycosylases do not cleave the DNA backbone but leave behind an abasic or apurinic/apyrimidinic (AP) site in DNA [4]. Thus, for the analysis of monofunctional DNA glycosylase products with those assays, a posttreatment of samples is necessary to induce strand scission adjacent to the abasic site. The lack of current DNA glycosylase assays to concurrently detect abasic DNA products and AP-lyase products has likely been a contributing factor in controversies on the classification of some DNA glycosylases such as the adenine glycosylase MutY [5–7]. Indeed, it has been suggested that conflicting glycosylase assay results may have been caused by artifacts arising from different handling of DNA samples (heat or base treatment) and/or high temperature of gels during denaturing PAGE, taking into account the inherent lability of abasic sites [6,7]. Another limitation of current DNA glycosylase assays is that DNA substrates are restricted to relatively short DNA duplexes (typically 630 bp). The use of longer DNA substrates may allow, for instance, investigations aimed at delineating the mecha-
Community Image and Community Innovativeness

The rural crisis of the 1980s exacerbated the chronic problem of maintaining basic public and private services in rural communities. Although the adoption of innovative service-delivery systems to address these concerns has occurred in rural communities, the extent of such adoption has been limited. Not enough knowledge is currently available on the adoption of innovations by communities to help community development practitioners develop effective diffusion strategies. This paper, as a step to understanding this process, examines the impacts of the adoption of innovations in twenty-two rural Iowa communities. It is hypothesized that rural communities with fatalistic or content self-images are less likely to be innovative than are more-confident and less-content communities. Results support the hypothesis that fatalistic communities are less innovative. Contrary to the hypothesis, however, rural communities with greater contentment are also more innovative. The findings indicate that community development...
Hypothermic cardiac arrest rescued with cardiopulmonary bypass and decompressive laparotomy

Hypothermic cardiac arrest is a relatively uncommon presentation to United States Emergency Departments. During 1979–2002, the Centers for Disease Control reported that an average of 689 deaths per year in the US were attributed to exposure to excessive natural cold. Severe hypothermia (
Summary of Anticholinergic Pharmacotherapy Available for Overactive Bladder

The International Continence Society definition of overactive bladder syndrome (OAB) is “urgency, with or without urge incontinence, usually with frequency and nocturia.” OAB syndrome is a very common condition, estimated to affect 12% to 22% of women and men in Europe and 16% to 17% in the United States. The muscarinic receptor antagonists are first-line pharmacotherapy in treatment of OAB. In North America, six antimuscarinic drugs are marketed for treating OAB: oxybutynin, tolterodine, fesoterodine, trospium, darifenacin, and solifenacin. In our review, we summarize the pharmacology, efficacy, and adverse events of commonly used anticholinergic agents.
Reversal of growth inhibition in Escherichia coli by bisulfite

Abstract Bisulfite inhibits growth, protein synthesis and RNA synthesis in microorganisms. These inhibitory effects, in Escherichia coli K12, were diminished when certain amino acids were added to the minimal growth medium. The effects of individual amino acids were additive, synergistic and independent of their concentration. At 10 or 5 mM bisulfite, the presence of tyrosine had the greatest importance, while phenylalanine, glycine and methionine played a lesser role. E. coli cultures resume growth subsequent to bisulfite inhibition, after a lag whose duration is proportional to the initial concentration of added bisulfite. This resumption of growth was shown not to result from the depletion of bisulfite (by air oxidation or metabolism), but rather to adaptation to the presence of bisulfite concentrations that previously were inhibitory. The inhibitory effects of bisulfite were duplicated by lesser concentrations of cysteine. Both substances inhibited RNA synthesis by a mechanism that was independent of the stringent control system. A sulfite reductase deficient mutant was more resistant to inhibition by both bisulfite and cysteine. The various results indicate that growth inhibition by bisulfite is not due to covalent reactions with cellular target molecules, but to conversion of bisulfite to other substances, probably including cysteine, which in turn inhibit bacterial growth.
High-resolution imaging of the M87 core

The nature of the centre of the elliptical galaxy M87 is still a matter of controversy. To obtain improved spatial resolution we have recorded alternately a number of short-exposure images of the M87 core and several comparison stars with an ISIT camera at the AMOS 1.6-m telescope at Haleakala, Maui. An analysis of selected images (0.54–0.60 arc s FWHM (full width at half maximum)) indicates that there is no significant difference between the apparent widths of the M87 core and the stars. The true core width appears to be definitely <0.3 arc s and probably <0.20 arc s. Thus, we do not observe a hypothetical stellar cusp created by the potential of a massive black hole.
Organic cluster ions from continuous-flow fast atom bombardment

Cluster ions from fast atom bombardment of liquid alcohols and nitriles were examined using a continuous-flow technique. Protonated molecular MnH+ species are the dominant cluster ions observed in molecules of formula M. The abundances of the MnH+ cluster ions decrease monotonically with increasing n, and within a homologous series the MnH+ abundance diminishes more rapidly for higher molecular mass compounds. Reaction products (ROH)n(H2O)H+ and (ROH)n(ROR)H+ are observed also in the case of alcohols, and the ion abundances decrease with increasing n. Radiation damage yields fragment ions and ionic alkyl reaction products which are captured in solvent clusters. Semi-empirical molecular orbital methods were used to examine the energetics of cluster ion formation and decomposition pathways. Metastable decomposition processes exhibit only evaporative loss of monomers, with the probability of loss increasing sharply with n. The evaporative ensemble model of Klots was used to predict the cluster size-dependent trends of metastable dissociation processes observed for alcohol and nitrile cluster ions.
Products of delipidation of intestinal chylomicrons with diethyl ether

Abstract To investigate potential modes of dissociation of their surface constituents, chylomicrons, obtained from human subjects with chyluria or from rat mesenteric lymph, were delipidated with diethyl ether. The ether dissolved most of the chylomicron apolar lipids. The polar surface constituents remaining in the acqueous phase were incorporated into discrete “low” and “high density” lipoproteins, as judged by preparative ultracentrifugation or agarose gel chromatography. The density 1.006–1.063 particles consisted primarily of phospholipid, apoA-I, apoA-IV and C-apoproteins and the density 1.063–1.21 particles of phospholipid, ApoA-I and apoA-IV. The density 1.006–1.063 particles appeared as phospholipid vesicles when examined by negative stain electron microscopy. When chylomicrons were delipidated in the presence of [ 3 H]glucose, radioactivity was associated with the vesicles, consistent with trapping of [ 3 H]glucose in their internal aqueous space. In further experiments human plasma high density lipoproteins (HDL) were added to the aqueous phase after delipidation of chylomicrons with diethyl ether. Following incubation for 1h, vesicle phospholipids, apoA-I and apoA-IV were largely incorporated into the column HDL region, with release of vesicle-associated [ 3 H]glucose. Following incubation for 16 h, part of this HDL fraction was transformed into a larger lipoprotein, enriched in apoE and apoA-II. Solvent delipidation of the chylomicron core leads to dissociation of the surface polar lipids primarily as lipid bilayer vesicles containing adsorbed water-soluble apoproteins. Upon interaction with plasma HDL, there is disruption of the vesicle structure and incorporation of phospholipid and probably apoA-I and apoA-IV into HDL-like particles.
Light scattering in an ensemble of complex particles: a random-matrix approach

Abstract Scattering properties of a system of complex particles can be represented by N × N random matrices. Our approach relies on the application of random matrices, originally developed in nuclear physics and later applied to mesoscopic systems. We extend this idea to study light scattering by an ensemble of irregular particles. Some results are discussed based on analytic and numerical methods, including a discussion of the limiting case of N → ∞ and the 1 / N expansion. Numerical results are also presented for the angular dependencies of the intensity and the polarization of a random particle and of a cubic array of point-like particles.
Time resolved visualization of structures of velocity gradients measured with near Kolmogorov-scale resolution in turbulent free-shear flows

Abstract A three-dimensional visualization of velocity gradients at the finest scales in a turbulent free-shear flow is obtained using a time-resolved scanning PIV system with near Kolmogorov-scale resolution. A minimal observation volume capable of capturing single velocity gradient structures is used. The structures are identified by iso-surfaces revealing four basic shapes in the makeup of the velocity gradients: sheets, tubes, square ribbons and spherical blobs. Their size is also obtained. The 3D local acceleration structure is visualized showing strong anti-alignment with the convective acceleration. The statistics of the velocity gradient, and higher order moments (skewness and kurtosis) are calculated and compared favorably with published experimental work and with homogeneous isotropic theory.
Static rerouting of light via tip-induced nano-oxidation in silicon interconnect components

Tip-induced oxidation of silicon waveguides is used to re-route light path through typical 2×2 circuits such as microrings and Mach-Zehnder interferometers used in silicon interconnects.