cssi/SciSciGPT-SciSciNet huggingface dataset:
Ion contributions to gas–surface interactions in inductively-coupled fluorocarbon plasmas

Abstract The role of plasma-generated ions for plasma processing of substrates was investigated to develop a deeper understanding of the phenomena which occur at plasma–surface interfaces. Energy analyses were performed for nascent ions for a range of fluorocarbon (FC) plasma source gases, including CF 4 , C 2 F 6 , C 3 F 8 , C 3 F 6 , and hexafluoropropylene oxide (HFPO). Mean ion energies ( E i > total ) for all observed nascent ions in a given plasma system are strongly correlated with applied rf plasma power, with total average energies ranging from 15 to 90 eV. Notably, E i > total values also influence surface scatter of CF x radicals from deposited FC films, determined from imaging of radicals interacting with surfaces (IRIS) experiments. In ion-limited IRIS studies, scatter coefficients for CF x species decrease considerably relative to ion-rich systems under all conditions, suggesting that ion-mediated processes are crucial for determining CF x behavior at the gas–surface interface. Mass spectrometric techniques were used to determine the relative gas-phase proportions of oligomeric film precursors. The amount of oligomeric species relative to CF 3 in all systems influences film deposition significantly, substantiating the concept that oligomers contribute to FC film growth. Speculations on the role of low-energy ions in the plasma systems are presented for their expected contributions to FC film propagation.
Effect of IN-1130, a Small Molecule Inhibitor of Transforming Growth Factor-β Type I Receptor/Activin Receptor-Like Kinase-5, on Prostate Cancer Cells

Purpose: Transforming growth factor-β is a potent immune suppressor that is over expressed by most malignant cells to evade the host immune response. Thus, a potential anticancer therapeutic strategy is the inhibition of transforming growth factor-β signaling.Materials and Methods: We investigated the specificity and the antitumor effect of IN-1130, a novel small molecule inhibitor of the transforming growth factor-β type I receptor ALK-5.Results: IN-1130 inhibited transforming growth factor-β induced cell death and gene transcriptional activity in a concentration dependent manner in the human hepatoma cell line HepG2. Simultaneously immunoblot analysis demonstrated that IN-1130 inhibited the Smad2 phosphorylation induced by transforming growth factor-β. To determine the specificity of IN-1130 for transforming growth factor-β signaling the effect on active and bone morphogenic protein signaling was subsequently investigated. Results demonstrated that IN-1130 did not inhibit bone morphogenic protein signal...
G1 phase progression: Cycling on cue

Charles J. Sherr Howard Hughes Medical Institute Department of Tumor Cell Biology St. Jude Children’s Research Hospital 332 North Lauderdale Memphis, Tennessee 38104 Recent advances in our understanding of the cell division cycle are now tying the functions of Gl phase regulators to diverse processes involving signal transduction, differ- entiation, senescence, apoptosis, and malignant transfor- mation. What determines the rate of Gl phase progression, and how do cells integrate mitogenic and antiproliferative signals with the cell cycle machinery? Lessons From Budding Yeast In Saccharomyces cerevisiae, a single 34 kDa cyclin- dependent kinase (cdk) (p34cDCZB/cdc2, also known as cdkl) serves as a master controller of the cell cycle, assembling sequentially into active holoenzyme complexes with Gl, S phase, or mitotic cyclins temporally to direct distinct transitions (reviewed by Nasmyth, 1993; Reed, 1992). In the presence of appropriate nutrients, Gl cells that reach a critical size initiate DNA replication, form buds, and dupli- cate their spindle bodies in preparation for subsequent division. Gl cyclins (Clnl, Cln2, and Cln3) are required for these processes (Richardson et al., 1989) (see Figure I), and their overexpression contracts Gl phase and de- creases cell size. Cln3-Cdc28 is present throughout Gl, and its kinase activity appears necessary for the subse- quent transcriptional activation of the CLN7 and CLN2 genes (Tyers et al., 1993). In turn, the induced Clnl and Cln2 proteins associate with Cdc28, whose kinase activity further stimulates CLN7 and CLN2 transcription. CLN7 and CLN2 gene expression is controlled by a heterodimeric transcription factor composed of Swi4 and Swi6, and Cln- CdcPm Schwab and Nasmyth, 1993). The kinase activities of Clb-Cdc28 complexes are held in check by an inhibitory protein (p40sfc’) (Mendenhall, 1993) that accumulates early in Gl and is degraded shortly before S phase (Schwab et al., 1994). Phosphorylation of ~40~‘~’ by Clnl,Cln2-Cdc28 might trigger its ubiquitin- mediated degradation, thereby enabling the Cln-regulated kinases to control S phase entry indirectly. Haploid Gl phase cells can also undergo cell cycle ar- rest and mate to form diploids. Conjugation is provoked by pheromones (a and a factors), secreted by cells of oppo- site mating types, that trigger a receptor-mediated sig- naling pathway (serpentine receptor-heterotrimeric G
Cube texture in hot-rolled aluminum alloy 1050 (AA1050)—nucleation and growth behavior

Abstract The microstructure and texture evolution at different annealing temperatures were analyzed in a hot-rolled commercial purity aluminum alloy from two-dimensional electron backscattered diffraction scans. The newly recrystallized grains were found to cluster together. Recrystallized grains have cube, { 0 0 1 } 〈 1 0 0 〉 , as the dominant texture component at all annealing temperatures. Nucleation and growth behavior of the recrystallized cube grains was observed by measuring the variations in first nearest neighbor boundary pixels of these grains. The texture of nearest neighbor pixels at low fraction recrystallized represents the nucleation environment of newly recrystallized grains. Growth rates of the recrystallized grains were estimated from the variation in grain size with time at different annealing temperatures. Analysis of nucleation and growth behavior of the recrystallized cube grains reveals a significant nucleation advantage at all annealing temperatures: a decreasing growth advantage is observed as the annealing temperature is increased. Further analysis of the nucleation environment of the recrystallizing cube grains also revealed that among the main texture components of deformed grains (S, brass and copper), they grow more rapidly into the S component than into the copper or brass components. This trend persists throughout recrystallization such that the brass component is the slowest to recrystallize. In terms of the oriented nucleation (ON) and oriented growth (OG) theories, ON has a greater impact on the development of recrystallization texture than OG.
Evaluation of Selected Behavior Change Theoretical Models Used in Weight Management Interventions

Purpose (1) This paper evaluates selected behavior change theoretical models used in weight reduction interventions and presents recommendations for the use of theory in weight reduction research. (2) Overweight and obesity are complex problems, requiring long-term behavioral change. Behavioral treatments for overweight and obesity are as varied as the elements of behavior, and the long-term efficacy of most approaches is poor. Because of the complexity of both the problem and its treatment, investigations must target the development of cause-effect explanations. Conclusions (3) Many of the behavioral change intervention studies reviewed lacked external validity, primarily due to the failure to consider salient moderators. The theoretical models reviewed in this paper were primarily tested on white, employed populations. These and other data suggest that extant theoretical approaches may not be salient in certain groups. Implications (4) Practice implications include: 1) assess indicators for readiness to engage in weight reduction efforts; 2) base interventions on multiple theories; and 3) develop context-based interventions. Future research should include a focus on innovative methods in theory development, development of theory acknowledging mediator/moderator interactions, development of theory in context, and development of theory reflecting cultural meaning and diversity.
Addition of nucleophiles to cationic diiron μ-vinylcarbyne complexes; synthesis of functionalized diiron μ-alkenylidene complexes

Abstract The p -tolyl substituted vinylcarbyne complex [C 5 H 5 (CO)Fe] 2 (μ-CO)(μ-C-( E )-CHCHC 6 H 4 - p -CH 3 + BF 4 − ( 1 ) reacts with sodio diethylmalonate by regioselective addition to the remote vinyl carbon to give neutral μ-alkenylidene complex [C 5 H 5 (CO)Fe] 2 (μ-CO){μ-CCHCH(C 6 H 4 - p -CH 3 )[CH(CO 2 CH 2 CH 3 ) 2 ]} ( 3 ) in 60% yield as a 1.2/1 mixture of diastereomers. Other nucleophiles, such as CH 3 Li, CH 3 - p -C 6 H 4 -Li, P(CH 3 ) 3 , and HFe(CO) 4 − , also add regioselectively to vinylcarbyne complexes at the remote vinyl carbon to generate μ-alkenylidene complexes.
Avoiding the need for baseline data: an information-theoretic approach to detecting damage-induced nonlinearities in structures

An information-theoretic approach is described for detecting damage-induced nonlinearities in structures. Both the time-delayed mutual information and time-delayed transfer entropy are presented as methods for computing the amount of information transported between points on a structure. By comparing these measures to "linearized" surrogate data sets, the presence and degree of nonlinearity in a system may be deduced. For a linear, five-degree-of-freedom system both mutual information and transfer entropy are derived. An algorithm is then described for computing both quantities from time-series data and is shown to be in agreement with theory. The approach successfully deduces the amount of damage to the structure even in the presence of simulated temperature fluctuations. We then demonstrate the approach to be effective in detecting varying levels of impact damage in a thick composite plate structure.
Exploring the GIS Knowledge Domain Using CiteSpace

Since the 1980s, geographic information systems (GIS) have developed rapidly and have been applied widely in the social, natural, and space sciences. In line with this explosive development and use, thousands of articles have been published on GIS, detailing both technical development and application-oriented research. Given this flood of material over the past thirty years, the purpose of this article is to apply a suite of scientometric and bibliometric approaches to help discover and benchmark the most important and highly cited papers in this burgeoning field. Not only do these techniques facilitate the connection of research themes and authors in the GIS community, but the approaches help highlight how research interests and foci evolve over time, greatly contributing to our understanding of the GIS knowledge domain. Although the scale and scope of this analysis are somewhat limited, the outlined method is highly generalizable and its results show that several key publications have helped forge the f...
Evaluation of the Anesthetic Metomidate for the Handling and Transport of Juvenile American Shad

Abstract Juvenile American shad (Alosa sapidissima) were exposed to three levels of metomidate (0.0 = control, 0.5, and 1.0 mg/L) and three types of sedation or handling (none, sedation only, and handling after sedation) to determine the efficacy and safety of the drug for use in transport and handling of this species. Mean sedation times were 9 and 3 min, and mean recovery times were 6 and 7 min, respectively, for the 0.5- and 1.0-mg/L concentrations of metomidate. For fish exposed to 1.0 mg metomidate/L, normal swimming behavior was delayed as long as 4 h after fish were placed in drug-free water. Aggregating and parallel orientation behaviors, precursors of normal schooling, were significantly reduced at the highest drug level for 1 h, but not for 24 h, after recovery. No posttreatment difference in behavior was observed as a result of handling fish (removal from water, weighing, and measuring) under sedation. Long-term (50-d) survival was not affected by drug concentration in one experiment and was im...
1587 THIN RIBS AND NEONATAL MUSCULAR DISORDERS

Newborn infants suffering from severe generalized neuromuscular disorders at birth usually represent a diagnostic dilemma for the clinician. Not uncommonly they are given low Apgar scores and develop early signs of respiratory failure requiring ventilatory assistance. Frequently, the floppiness and muscle weakness is attributed initially to birth asphyxia. In this study we report our experience with 7 neonates diagnosed as having generalized muscle disorder - Congenital Muscular Dystrophy (3), Congenital Myotonic Dystrophy (1), Myotubular Myopathy (2), Undefined Congenital Myopathy (1) - in whom the chest x-ray revealed markedly thin ribs as a striking and consistent finding. This finding was not present in term infants with severe hypotonia as the result of acute hypoxia at birth. Normal values for rib width were established for infants of different birth weights in an attempt to provide an objective means of defining thin ribs. Based on the consistency of this finding in severe cases of neuromuscular disorder we consider this as a useful radiological sign in differentiating muscle disease from other causes of neonatal hyptonia and respiratory insufficiency while waiting for more definitive studies.
Bariatric surgery as a possible risk factor for spontaneous intracranial hypotension

Objective: To evaluate a possible link between bariatric surgery and spontaneous intracranial hypotension. Methods: The frequency of bariatric surgery was examined in a group of 338 patients with spontaneous intracranial hypotension and compared with a group of 245 patients with unruptured intracranial aneurysms. Results: Eleven (3.3%) of the 338 patients with spontaneous intracranial hypotension had a history of bariatric surgery compared with 2 (0.8%) of the 245 patients with intracranial aneurysms ( p = 0.02). Among the 11 patients with spontaneous intracranial hypotension after bariatric surgery, the mean age at the time of bariatric surgery was 40.8 years (range, 26–53 years) and the mean age at the time of onset of spontaneous intracranial hypotension was 45.6 years (range, 31–59 years). Weight at the time of bariatric surgery ranged from 95 to 166 kg (mean, 130 kg) (body mass index range: 34.9–60.1 kg/m 2 ; mean: 44.6). Weight at the time of onset of symptoms of spontaneous intracranial hypotension ranged from 52 to 106 kg (mean, 77.5 kg) (body mass index range: 19.2–32.1 kg/m 2 ; mean: 26.4). The mean weight loss from bariatric surgery to onset of spontaneous intracranial hypotension was 52.5 kg (range, 25–98 kg). Time interval from bariatric surgery to onset of symptoms of spontaneous intracranial hypotension ranged from 3 to 241 months (mean, 56.5 months). Conclusions: This case-control study shows that bariatric surgery is a potential risk factor for spontaneous intracranial hypotension.
Cholesterol Flip-Flop Dynamics in a Phospholipid Bilayer: All Atom Molecular Dynamics Simulations

Presence of cholesterol (CHOL) molecules in cell membranes plays a key role in the structural properties of cell membranes. Also the dynamics of CHOL molecules in the cell membrane is an important biological process. Using all-atom molecular dynamics (MD) and parallel replica approach, we study the mechanism of CHOL flip-flop in a dipalmitoylphosphatidycholine (DPPC)-CHOL bilayer. The simulations are carried out at physiologically relevant CHOL concentration (30%), temperature 323 K and pressure 1 bar. The longest simulation is run for seven microseconds. CHOL flip-flop events are observed at a rate with a time constant in the submicrosecond regime. Figure 1 shows a CHOL flip-flop event. Once a flip-flop event is triggered, a CHOL molecule takes about 62 nanoseconds to migrate from one bilayer leaflet to the other. The energy barrier associated with these events is found to be 73 kJ/mol. Results for mechanical stresses in the bilayer will also be presented.Fig. 1: Snapshots of CHOL flip-flop dynamics. The lipid head-groups, tail-groups and cholesterol molecules are shown in yellow, cyan and red, respectively. The flip-flopping molecule is highlighted with the hydroxyl head in blue and the rest in magenta.View Large Image | View Hi-Res Image | Download PowerPoint Slide
Development of delayed-type hypersensitivity in guinea pig embryos.

SEVERAL, modalities of the immune response of embryos have been previously investigated. These include : (a) induction of immunological tolerance1; (b) antibody formation2; (c) capacity to reject homografts3. There have been no analogous studies of the capacity of the embryo to develop the delayed type of hypersensitivity to protein antigens.
Human neutrophil elastase inhibition with a novel cotton-alginate wound dressing formulation.

Occlusion and elasticity were combined in a novel cotton-based alginate dressing containing a nontoxic elastase inhibitor. Cotton gauzes were modified with a textile finishing process for incorporating alginate to yield a dressing material that retains elasticity while enhancing absorption. The algino-cellulose conjugates were formed through citric acid crosslinking of cellulose and alginate. The alginate-citrate finishes were applied to cotton gauzes in various formulations containing citric acid, sodium hypophosphite, and polyethylene glycol. The modified gauzes contain a citrate conjugate of alginate and cellulose that gels upon hydration. The alginate-citrate finishes were combined with the neutrophil elastase inhibitor, oleic acid, to demonstrate the ability of the algino-cellulose fibers to release the inhibitor and neutralize destructively high levels of neutrophil elastase found in nonhealing and burn wounds. Four types of gauzes were examined for the effect of the algino-cellulose finish on cotton gauze absorbency and elasticity. Fourier transform infrared (FTIR) spectroscopy of the film and alginate-citrate finished cotton showed formation of the alginate and citrate cellulose esters. Scanning electron microscopy analysis revealed large areas of the yarn surface covered by the alginate film with a smooth surface on the original fibers. Wetting of the gauze surface resulted in formation of a hydrated gel on the yarns with apparent swelling of the film and the fiber-coated alginate. Published 2003 Wiley Periodicals, Inc. J Biomed Mater Res 66A: 433–440, 2003
A predictive density approach to predicting a future observable in multilevel models

Abstract A predictive density function g ∗ is obtained for the multilevel model which is optimal in minimizing a criterion based on Kullback–Leibler divergence for a restricted class of predictive densities, thereby extending results for the normal linear model (J. Amer. Statist. Assoc. 81 (1986) 196). Based upon this predictive density approach, three prediction methods are examined: multilevel, prior, and OLS. The OLS prediction method corresponds to deriving a predictive density separately in each group, while the prior prediction method corresponds to deriving a predictive density for the entire model. The multilevel prediction method merely adjusts the prior prediction method by employing a well-known shrinkage estimator from multilevel model estimation. Multilevel data are simulated in order to assess the performance of these three methods. Both predictive intervals and predictive mean square error (PMSE) are used to assess the adequacy of prediction. The multilevel prediction method outperforms the OLS and prior prediction methods, somewhat surprising since the OLS and prior prediction methods are derived from the Kullback–Leibler divergence criterion. This suggests that the restricted class of predictive densities suggested by Levy and Perng for the normal linear model may need to be expanded for the multilevel model.
The Fisher-Hartwig conjecture and Toeplitz eigenvalues

Abstract The conjecture of Fisher and Hartwig, published in 1968, describes the asymptotic expansion of Toeplitz determinants with singular generating functions. For more than twenty years progress was made in extending the validity of the conjecture, but recent computer experiments led to counterexamples that show the limits of the original conjecture and pointed the way to a revised conjecture. This paper describes the history of the problem, several numerical examples, and the revised conjecture.
Alternative future scenarios for South Korea in 2030

Abstract This paper discusses South Korea's five alternative future scenarios in 2030 to increase our understanding of its long-term future by exploring the key question of ‘what will South Korea look like in the year 2030’ in terms of society, economy, politics, class, and other pertinent issues. Following Jim Dator's alternative futures method, the five alternative future scenarios include four alternative scenario archetypes (growth, discipline, collapse, and transformation) and one preferred future scenario. After reviewing South Korea's history and current situation as well as the existing forecasts of the possible futures, we address the uncertainty about the future in the five alternative scenarios: (a) the Republic of Samsung scenario, (b) the great Han River flood in a warmer South Korea scenario, (c) the big global family phenomenon scenario, (d) the Age of Biotechnology scenario, (e) peaceful unification as a dream come true scenario. The purpose of this paper is to contribute to the enhancement of the vivid narratives and imagination characterizing each scenario to provide dramatic insights regarding the emotional and symbolic meanings, and to envision Korea's preferred future that will transform Korea into a better society.
FETAL CRANIOFACIAL PATTERN VARIABILITY INDEX: THE MEASUREMENT OF FETAL CRANIOFACIAL DYSMORPHOLOGY 869

FETAL CRANIOFACIAL PATTERN VARIABILITY INDEX: THE MEASUREMENT OF FETAL CRANIOFACIAL DYSMORPHOLOGY 869
Stability after endoscopic forehead surgery using single-point fascia fixation.

Background: With endoscopic forehead rejuvenation, most surgeons use at least two points of fixation for each eyebrow, often including some type of bone fixation, to achieve the aesthetic goal of lasting repositioning of the eyebrows and elimination of frown lines. In this prospective study, short. term and 1-year postoperative Changes in the position of the eyebrows following extensive release of eyebrow-retaining ligaments and use of single-point fascial suture (without bone fixation) were objectively evaluated. Methods: Front-view, life-size photographs of 48 patients undergoing endoscopic forehead surgery for treatment of migraine headaches were analyzed preoperatively and 1 and 12 months postoperatively. The distance of the caudal portion of each eyebrow from a horizontal line passing through the medial canthi was measured at three levels: (1) the lateral canthus, (2) midpupil on a straight gaze, and (3) medial canthus. Results: Statistical analysis revealed a significant elevation of the eyebrows at each of these three reference points when preoperative and 1-mouth postoperative data were compared (p = 0.001). Twelve months postoperatively, the eyebrows remained significantly elevated at each of the three reference points on both the left (p = 0.001) and right (p = 0.001) sides. Comparison of data at 1 and 12 months postoperatively did not show any statistically significant difference (p = 0.1 to 0.9 at the three levels), indicating that the eyebrow elevation was maintained. Conclusions: The authors conclude that vide release of the eyebrow-retaining ligaments with single-point fascial fixation is an effective method for elevation of the eye-brows, ahd that bone fixation should be used when an alteration of eyebrow arch form or correction of eyebrow asymmetry is indicated.
Pharmacoeconomic impact of a drug use evaluation of ceftriaxone in an acute-care medical center

Inappropriate prescribing of antimicrobial agents may result in considerable expense to the health care system. It was noted in a 295-bed, acute-care medical center that ceftriaxone was being prescribed every 12 hours in what appeared to be a disproportionately large percentage of patients. A drug use evaluation was conducted to determine the appropriateness of the prescribing of this agent. Based on indication, it was determined that a significant number of patients receiving twice-daily dosing should receive once-daily dosing. An educational effort directed to the medical staff was implemented via the pharmacy and therapeutics committee on the proper prescribing of ceftriaxone. A follow-up drug use evaluation demonstrated appropriate prescribing in most situations, resulting in cost savings in excess of $25,000.
Integrating and Prioritizing Theoretical Perspectives on Applicant Faking of Personality Measures

This commentary offers reactions to the six articles in this special issue. Themes addressed include clarity in defining faking, the role of theory and empirical research in understanding faking, reasons for studying faking, and methods of operationalizing faking. The various theoretical perspectives taken in this issue are briefly summarized, along with some comments on integrating the perspective. An overall theme is a call not just for understanding faking but for focusing on avenues with a potential link to applicability in operational selection settings.
Distribution of tunneling-level barrier heights in (KBr)1-x(KCN)x: Comparison of dielectric response and specific heat.

We have measured the frequency-dependent dielectric response of the glassy crystal (KBr)/sub 1-//sub x/(KCN)/sub x/ for x = 0.25, 0.5, 0.7, and 1.0. From the data on the pure crystal, KCN, we cal- culate the asymmetry energy of the two-level states which form the tunneling centers in the glassy compositions. Using the dielectric data we calculate the low-temperature specific heat and compare with experimental data. We find this calculated specific heat to have the same magnitude, composition dependence, and time dependence as seen in those experiments. This gives strong support to a microscopic theory of the glassy dynamics of this system. We also find the data to be consistent with a mean-field theory of the quadrupolar ordering transition in (KBr)/sub 1-//sub x/(KCN)/sub x/. We relate the number of low-temperature tunneling levels to the quadrupolar transition temperature. The relevance of this microscopic model for understanding the glassy behavior in real structural glasses is discussed.
Flow in automotive alternators

A study of the flow field in and around an automotive alternator is described. The approach taken is to test the alternator in water at equivalent in-air Reynolds numbers in order to reduce the rotational velocity by a factor of approximately 15 and provide an environment ideal for flow visualization. The casing and stator were constructed from clear plastic in order to provide visual access inside the alternator. Dye injection flow visualization is used to assess qualitatively the global flow field. Laser Doppler velocimetry is used to perform a detailed, quantitative study of the alternator external flow field. Results from the flow field study are presented and modifications necessary for improved cooling and aerodynamic performance are identified and demonstrated.
Stress-Induced Shape Changes and Shape Memory in the R and Martensite Transformations in Equiatomic NiTi

Equiatomic NiTi wire was cooled below TR, the critical temperature for theB R transition, and then stressed in situ in a custom-built X-ray diffraction stage to study the shape memory phenomenon. Tensile stressing the specimen causes a shifting of X-ray intensity from lR to -lR. This is rationalized in terms of domain growth under external stress, resulting in a preferred arrangement of domains in theR -phase, which dimensionally accommodates the applied force. A recoverable strain of ~1.37 pet is accommodated by theR-phase, 0.56 pct of which is recovered immediately after the stress is removed and the remaining 0.81 pct on heating to above TR. This amount of strain is rationalized in terms of the difference in d-spacings and multiplicity factors between {111}R and {-111}R. The springback is primarily associated with the reversal of domain alignment while the shape memory on heating is primarily due to the return of the phase to cubic symmetry. Straining beyond 1.37 pct induces stress-assisted marteniste formation up to 5.47 pct Δl/l, the maximum strain achieved in this series of experiments. This results in a second stage of shape recovery on heating through theA, — Af temperature range. Only 15 vol pct of stress-assisted martensite accounts for nearly all of the additional ~4 pct change in Δl/l. This emphasizes the important role of the martensitic transformation in achieving large changes in macroscopic length in the shape memory phenomenon.
Molecular Dynamics Simulations of Xe Chemical Shifts and Solubility in n-Alkanes †

Using the molecular dynamics (MD) method, we demonstrate that intermolecular nuclear magnetic resonance chemical shifts can be used to evaluate and develop intermolecular potentials for cross-interactions. We examine the average Xe chemical shifts in n-alkanes over a range of temperatures using the optimized potential for liquid simulation all atom force field for the solvent molecules. Comparing the present results with earlier results using nonrealistic rigid model solvent molecules, we obtain chemical shift contributions arising from flexibility of the solvent molecules. Modification of parameters of the exponential-6 potential model for solute solvent interaction leads to Xe chemical shifts that are in better agreement with experimental values and also leads to improved estimates of Xe solubility. Because the average chemical shift converges in a fraction of the steps necessary to obtain converged solubility, testing of solute -solvent potentials against average chemical shift values, prior to time-intensive calculations of solubility, leads to more efficient development of potentials for mixtures. In the present work the MD simulations reproduce the signs and relative magnitudes of the Xe chemical shifts in n-alkanes, as well as the signs and relative magnitudes of their temperature coefficients. A rational comparison of Xe chemical shifts in different solvents can be made when the solvents are in the same thermodynamic state. In an atomistic MD simulation the additive chemical shift contributions arising from the CH3 and CH2 groups are obtained separately. We determine these constitutive contributions to the Xe chemical shift for each temperature in each solvent. We find that the per-CH3 contributions are greater than the per-CH2 contributions for each case. We also investigate the transferability of these contributions.
A brief history of the modeling of sound propagation in bubbly liquids

William M. Carey is well known for his interest in sound propagation through bubbly liquids. He was also a champion of re-attributing the low frequency effective medium model widely known as Wood's law to its original author Arnulph Mallock, who published a paper titled “The Damping of Sound by Frothy Liquids” in 1910. In the same spirit, this presentation will discuss the evolution of theories involving sound propagation through bubbly liquids over time from Mallock to modern day. Since bubble pulsations can exhibit strong nonlinearity, the presentation will conclude by reintroducing another often-overlooked modeling advance, at least in the western literature, that of Zabolotskya and Soluyan [Sov. Phys. Acoust. 13, 254–256 (1967)] describing the nonlinear propagation of sound in bubbly liquids. [Work supported by ONR.]
Heritability of Substance Abuse and Antisocial Behavior: A Study of Monozygotic Twins Reared Apart

Thirty-two sets of monozygotic twins reared apart since shortly after birth (31 pairs and one set of triplets; median age at separation was 0.2 years) were interviewed separately and blindly using the Diagnostic Interview Schedule for presence of DSM-III Axis I psychiatric disorders and antisocial personality. Because the sample was recruited from a nonclinical population, predictably few subjects met criteria for such disorders. However, items counting toward diagnoses were cumulated into four scores: alcohol-related problems, drug-related problems, childhood antisocial behavior, and adult antisocial behavior. The scores showed within-scale cohesion as measured by Cronbach's coefficient alpha. The drug scale and both antisocial scales showed significant heritability (p less than 0.1), but the alcohol scale had an estimated heritability of zero (albeit with a broad confidence interval). There appeared to be substantial commonalities in the genetic factors responsible for these traits.
A molecular orbital explanation of bond distance variation caused by hydrogen bond formation

Abstract For hydrogen bond systems X–D–H⋯A–Y, a simple molecular orbital model is proposed to understand the mechanism of the bond distance variations caused by the hydrogen bond formation. This model explains the bond distance variations for X–D and A–Y as follows. Electrostatic potential that the electrons in a molecule receive from other molecules causes the changes in atomic orbital energy differences between the bonded atoms. Then, the changes in the orbital energy differences make the bond orders larger or smaller and consequently the bond distances vary. The validity of this model has been confirmed by the effective fragment potential method, using the test systems of (HCOOH)2, HCONH2 (formamide) crystal and BF3·2H2O crystal.
Impact and cost-effectiveness of family Fitness Zones: A natural experiment in urban public parks

We evaluated the impact of outdoor exercise equipment (FZ, Fitness Zones) in 12 parks serving diverse populations. We used the System for Observing Play and Recreation in Communities (SOPARC) to assess use and estimate energy expenditure prior to and twice after FZ installation. Park use increased more in FZ parks than in 10 control parks that did not get equipment, but the difference was not statistically significant. However, self-reports of being a new park user increased more in FZ parks, and estimated energy expenditure in FZ parks was higher at both follow-ups than at baseline. Installing Fitness Zones appears to be cost-effective (10.5 cents/MET increase) and most successful in parks in densely populated areas with limited facilities. Longer-term follow-up measures are needed to determine if the early increases in physical activity associated with the Fitness Zone installations are sustained.
Miniature Photomultiplier for Scintillation and Space Use

A rugged miniature photomultiplier has been developed which is only 8 mm in diameter. The electron multiplying element is a single channel multiplier. Photoelectrons from the 5 mm diameter cathode are electrostatically focused into the channel multiplier without need for a funnel or cathode-to-channel bias. This photomultiplier is a two-terminal device and uses no external resistors. The high gain characteristics (~108 at 3,000V), and the single-electron pulse height distribution (FWHM ?0.6), make the tube ideal for pulse-counting applications. The small diameter of this tube suggests applications in close-packed arrays and mosaics for scintillation imaging. This tube can be used as a scintillation spectum analyzer with good resolution even at high gains where there are greater than 109 anode electrons per scintillation event. The structure can also be employed in a windowless configuration as a particle or x-ray detector. In this modification apertures as large as 5 × 7 mm2 are possible. One use is as the detector in an Auger apparatus, where the high-gain output pulses allow precision digital data handling techniques and long drift-free integration time.
Data Supporting the Use of Prescription Medications for Off-Label Indications

he American Society ofHealth-System Pharmacists(ASHP) issued a press releasein September 2008 stating that theywere launching a collaborative ini-tiative with the Foundation for Evidence-Based Medicine (FEBM)to evaluate and publish evidencerelated to “off-label” uses of med-ications. This information will beincorporated into the drug mono-graphs published as supplements toASHP’s drug compendium,
Heterogeneous Condensation for Space Applications: Nanoparticle Condensation Nuclei in Microchannel (Keynote)

The high heat transfer rate and compactness of micro/minichannel mutiphase flow system associated with phase change phenomena have been increasingly attractive in thermal management and microfluidic sensor development for space applications which demand requirements such as small, light, and efficient systems. Although the numerous research efforts are given to vaporization, there has not been sufficient study to understand condensation phenomena for the applications. This paper first discusses research consideration and small scale effects on condensation, especially in microscale system. NASA’s researches related to heterogeneous condensation nucleation and wall condensation are introduced to demonstrate current practical applications and demand for condensation studies.Copyright © 2005 by ASME
Seventh grade students' conceptions of global warming and climate change

The purpose of this study was to investigate seventh grade students' conceptions of global warming and climate change. The study was descriptive in nature and involved the collection of qualitative data from 91 seventh grade students from three different schools in the Midwest, USA. An open response and draw and explain assessment instrument was administered to students. These data were analyzed for content in an inductive manner to identify students' concepts. The categories that emerged from the students' responses reflected different degrees of sophistication or conceptualization about global warming and climate change. The students' conceptions of global warming and climate change in this study were similar to previous studies in that they lacked a rich conceptualization of the issue, especially as it pertains to the greenhouse effect and its connection to global warming. At the same time, this study expanded on previous studies by further elucidating students' conceptions of the impact of global warm...
Sensitive Analysis of Antiepileptic Drugs in Very Small Portions of Human Brain by Microbore HPLC

Abstract A method for the simultaneous determination of phenobarbital (PB), phenytoin (PT), carbamazepine (CBZ), carbamazepine-10,11- epoxide (EPO), and N-desmethyl methsuximide (DM) in very small amounts of human brain (20–100 mg) is described. The weighed tissue is homogenized with a neutral buffer solution containing the internal standard (IS) 5-ethyl-5-(p-tolyl)-barbituric acid (ETB). The antiepileptic drugs (AEDs) are extracted with acetone from the homogenate. After centrifugation the drug solution is transferred onto an Extrelut(R)-III tube (filled with kieselguhr) and an acidic buffer is added. The AEDs are extracted from the matrix by di-chloro methane/propanol-(2) (97:3). The solvents are evaporated off and the residues taken up in methanol/water. The concentrated drug solution is injected into a microbore column which is filled with ODS silica gel (5 um). The mobile phase for the gradient elution is a mixture of a 0.05 M ammonium di-hydrogen phosphate buffer (pH 4.4) and acetonitrile. The colum...
Adopting Selected Hydrogen Bonding and Ionic Interactions from Aspergillus fumigatus Phytase Structure Improves the Thermostability of Aspergillus niger PhyA Phytase

Although it has been widely used as a feed supplement to reduce manure phosphorus pollution of swine and poultry, Aspergillus niger PhyA phytase is unable to withstand heat inactivation during feed pelleting. Crystal structure comparisons with its close homolog, the thermostable Aspergillus fumigatus phytase (Afp), suggest associations of thermostability with several key residues (E35, S42, R168, and R248) that form a hydrogen bond network in the E35-to-S42 region and ionic interactions between R168 and D161 and between R248 and D244. In this study, loss-of-function mutations (E35A, R168A, and R248A) were introduced singularly or in combination into seven mutants of Afp. All seven mutants displayed decreases in thermostability, with the highest loss (25% [P < 0.05]) in the triple mutant (E35A R168A R248A). Subsequently, a set of corresponding substitutions were introduced into nine mutants of PhyA to strengthen the hydrogen bonding and ionic interactions. While four mutants showed improved thermostability, the best response came from the quadruple mutant (A58E P65S Q191R T271R), which retained 20% greater (P < 0.05) activity after being heated at 80°C for 10 min and had a 7°C higher melting temperature than that of wild-type PhyA. This study demonstrates the functional importance of the hydrogen bond network and ionic interaction in supporting the high thermostability of Afp and the feasibility of adopting these structural units to improve the thermostability of a homologous PhyA phytase.
Frequency tuning of the contralateral medial olivocochlear reflex in humans

Activation of the medial olivocochlear (MOC) efferents attenuates cochlear gain and reduces the amplitudes of mechanical, electrical, and neural cochlear outputs. The functional roles of the MOC efferents are not fully understood, especially in humans, despite postulations that they are involved in protection against acoustic trauma, facilitation of transient-sound perception, etc. Delineating the frequency tuning properties of the MOC efferents would provide critical evidence to support or refute these postulated functional roles. By utilizing spontaneous otoacoustic emissions (SOAEs), a cochlear measure sensitive to MOC modulation, we systematically demonstrate in humans that the contralateral MOC reflex is tuned to a fixed frequency band between 500 and 1,000 Hz independent of SOAE frequency. Our results question the role of the MOC reflex in protection against acoustic trauma or facilitation of transient-sound perception.
Parasite Community Structure of Largemouth Bass, Warmouth, and Bluegill in Lake Fort Smith, Arkansas

Abstract Fish parasite community structure was studied on largemouth bass, warmouth, and bluegill from Lake Fort Smith, Arkansas during July 1970 through June 1971. Individual diversity () did not fluctuate appreciably on a seasonal basis in any of the hosts. When individual diversity () increased, redundancy (R) tended to decrease, and vice versa. Community diversity () displayed greater seasonal fluctuations than individual diversity (), with highest values in late winter and early spring. There was no significant difference in parasite community structure between sexes of hosts. Community diversity (d) tended to increase with age of hosts. Individual diversity () increased with age of warmouth, but not of largemouth bass and bluegill. Negative correlations between Posthodiplostomum minimum metacercaria and Proteocephalus ambloplitis plerocercoids suggested possible antagonism between these two parasites.
Using spectroscopic and database strategies to unravel structures of polycyclic bioactive marine sponge sesterterpenes

Abstract Three new tricyclic sesterterpenes, aplysolides A (1a) and B (1b) and aplyolide A (2), have been characterized from an Aplysinopsis Indo-Pacific marine sponge. The structure elucidation of these compounds was accomplished using data from a new generation of 2D NMR strategies including multiple quantum coherence (HMQC and HMBC) and rotating frame NOE (ROESY). An additional approach during the early phases of structure elucidation made use of our personal database with searchable fields including substructures, AFT formulae, and molecular formulae.
A crustacean statocyst with only three hairs: Light and scanning electron microscopy.

Standard histological and SEM techniques have been used to examine the pair of statocyst organs located in the telson of the isopod, Cyathara polita. Each organ is formed as an invagination of the dorsal cuticle of the telson. The invagination narrows to form a stalk between the statocyst and dorsal surface. A canal courses longitudinally through this stalk and forms a continuous channel between the lumen of the cyst and the external environment. On the luminal floor of each statocyst, there are three pits; each correlates with a nodule protruding from the ventro-medial wall. From each pit, a single, bifurcating hair projects dorsally to contact the single concretion within the statocyst lumen. No other static organs have been found in this animal. Thus, maintenance of equilibrium in this species appears to be under the control of but six hairs, three in each statocyst. Innervation of each statocyst is provided by a branch of a nerve which connects anteriorly with the last abdominal ganglion.
Progress toward virtual screening for drug side effects

The development and application of a computational protocol for conducting virtual screens of drug side interactions is described. A conventional drug-docking algorithm (AutoDock) is used to conduct two separate studies. First, a series of docking simulations is performed by using guanosine diphosphate and adenosine diphosphate as prototype drugs with the goal of successfully differentiating known receptors from a large number of bait receptors. Using the electrostatic energy of the purine ring as a basis for discrimination allows the correct identification of receptors in blind studies with 100% specificity and 94% sensitivity. In a second study, similar methodology is used to investigate the binding of clinically relevant inhibitors (Gleevec, purvalanol A, and hymenialdisine) to a variety of protein kinase targets. Overall, excellent agreement between experimental and predicted preferences for kinase targets is obtained. An important conclusion from the latter study is that homology-modeled structures of putative receptors may reasonably be used as targets for docking when directly solved crystal structures are not available. The prospects for routine application of the methodology as a means of identifying potential side interactions of candidate drugs are discussed.
Health-Care Use Among Puerto Rican and African-American Children With Asthma

Study objectives To compare the rates of emergency department (ED) visits, hospitalizations, hospital days, and outpatient clinic visits for asthma among children in two ethnic minority groups that are disproportionately affected by asthma (Puerto Ricans and African Americans). Study design This cross-sectional study was part of an asthma intervention program in Hartford, CT, in which 6,554 children were screened for asthma by primary care providers using a parental survey. Medicaid and the supplementary State Children's Health Insurance Plan data about health-care utilization for asthma were obtained for each child for the 12 months preceding completion of the screening survey. Results Among 2,304 children in whom asthma had been diagnosed, Puerto Ricans had more severe asthma than African Americans. In analyses adjusted for asthma severity and other potential confounders, Puerto Rican children had more clinic visits for asthma (rate ratio [RR], 1.31; 95% confidence interval [CI], 1.12 to 1.53) but spent fewer days in the hospital for asthma (RR, 0.36; 95% CI, 0.24 to 0.53) than African-American children. There were no differences in the rates of ED visits or hospitalizations between the two groups. Conclusions Puerto Rican children had more severe asthma but were less likely than African-American children to have prolonged hospitalizations for asthma. This finding may be due to the frequent clinic visits for asthma made by Puerto Rican children. Further research is needed to understand the cultural factors that contribute to different approaches to health-care utilization among ethnic minorities.