Miracle-dz/UniFAR-FTUs huggingface dataset:
Improved grid‐based algorithm for Bader charge allocation

An improvement to the grid‐based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as predicted by the theory of Atoms in Molecules. The CPU time required by the improved algorithm to perform the Bader analysis scales linearly with the number of interatomic surfaces in the system. The new algorithm corrects systematic deviations from the true Bader surface, calculated by the original method and also does not require explicit representation of the interatomic surfaces, resulting in a more robust method of partitioning charge density among atoms in the system. Applications of the method to some small systems are given and it is further demonstrated how the method can be used to define an energy per atom in ab initio calculations. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
Elección de contrato y estrategias de vida: estudio de caso de la cadena de la leche en Matiguás, Nicaragua

A PESAR DE LA EXISTENCIA DE MERCADOS DINAMICOS DE LECHE EN EL municipio de Matiguas –con el potencial de reducir la pobreza en esta zona rural– los hogares enfrentan dificultades para articularse a la cadena de la leche y se ven limitados de disfrutar los posibles beneficios que podrian obtener al participar. La falta de infraestructura y de servicios de apoyo al intercambio limita el desempeno de la cadena, y a su vez, bloquea el acceso de los hogares a la misma, creando procesos de exclusion o permitiendo el acceso a la cadena bajo condiciones desfavorables. Algunos hogares, enfrentando procesos de exclusion economica y social, participan en transacciones entrelazadas patron-clientelistas como unica manera de acceder a la cadena de la leche. Esta situacion provoca la segmentacion de la cadena de la leche: los diferentes hogares operan en diferentes canales para conectarse a la cadena, cada uno con su propia logica productiva y comercial, y desempeno distributivo y participativo. En este contexto, presentamos un diagnostico exploratorio acerca de las oportunidades y limitantes de los medios de vida de los hogares rurales de Matiguas en presencia de una fuerte dinamica en la cadena de la leche.
DEVELOPMENT AND CHARACTERIZATION OF A NOVEL PORCINE MODEL OF NEONATAL SEPSIS

Sepsis and its sequela remain a major source of morbidity and mortality in neonates despite advances in antimicrobials and aggressive supportive care. Many models of neonatal sepsis have been developed for investigating the pathophysiology of this disease and application of therapy, and a model with an infectious focus is closer to clinical reality. To establish an animal model that mimics the clinical characteristics of neonatal sepsis, the cecal devascularization and perforation procedure was implemented on 15 mixed-strain newborn piglets, which produced an infectious focus that acted as a continuous source of microorganisms to the peritoneal cavity. The mean survival time in animals with sepsis was 10.4 h (range 5.5-17.9 h), whereas all of the sham-operated control animals survived more than 24 h. Animals with sepsis showed a gradual significant decrease in the mean systemic blood pressure (mSBP; 71 ± 3 mmHg in sepsis vs. 64 ± 3 mmHg in control at 3 h, 38 ± 7 mmHg in sepsis vs. 59 ± 4 mmHg in control at 6 h, mean ± SEM). They also showed an increase of serum levels of endotoxin (5.6 × 105 ± 4.5 × 105 pg/mL in sepsis vs. 6.0 × 102 ± 3.8 × 102 pg/mL in control at 6 h). Serum levels of TNF-α in the animals with sepsis became significantly higher than the control animals at 0 h (96 ± 31 pg/mL in sepsis vs. 12 ± 1 pg/mL in control) and remained significantly higher than all through the experiment. Serum levels of IL-6 in animals with sepsis showed a gradual increase (484 ± 231 pg/mL in sepsis in its peak at 6 h vs. 24 ± 5 pg/mL in control), however, there were no significant differences in serum IL-10 levels between the groups. Microorganisms detected in the blood of animals with sepsis were gram-negative enteric and anaerobic organisms. These results suggested that this model mimics the clinical state of neonatal sepsis and hence may have significant implications for the treatment of sepsis, including its use as a model in further investigations.
Organic sensors for explosive detection

Organic field effect transistors and polymer microcantilevers are two different classes of organic sensors with potential applications in biochemical sensing. Organic field effect transistors based on poly (3-hexylthiophene) and CuII tetraphenylporphyrin composite were investigated as sensors for detection of vapors of nitrobased explosive compounds. Significant changes, suitable for sensor response, were observed in transistor -on∥ current (Ion) and conductance (S) after exposure. A similar device response was, however, not observed for oxidizing agents such as benzoquinone and benzophenone. Polymer microcantilevers offer a sensitive cost effective platform for explosive gas detection. These sensors with optical and electrical transduction mechanisms were designed and fabricated using SU-8 polymer and they are further functionalized with appropriate coating for explosive detection. Optical and electrical responses of respective microcantilevers to TNT vapors are also reported here.
Design of magnetic antenna with dual circular polarizations

This paper proposes a novel magnetic antenna with dual circular polarizations. Two circular loop antennas are arranged in spatially mutual orthogonality. The differential branch-line coupler, which can generate a set of four quadrature phases of 0, 90, 180, and 270 degrees with equal amplitude, is designed and used to excite the magnetic loop antenna. Right-handed or left-handed circular polarization (RHCP or LHCP) is determined by the sign of relative phase difference. The numerical results of the scattering parameters and the radiation patterns are presented.
Bidimensional Matching with Heterogeneous Preferences: Education and Smoking in the Marriage Market

We develop a frictionless matching model under transferable utility where individuals are characterized by a continuous trait and a binary attribute. The model incorporates attributes for which there are heterogeneous preferences in the population regarding their desirability, that is, the impact of the traits cannot be summarized by a one-dimensional attractiveness index. We present a general resolution strategy based on optimal control theory, and characterize the stable matching. We then consider education and smoking status, further specify the model by observing that there are more male than female smokers above each education level, and derive additional predictions about equilibrium matching patterns and how individuals with different smoking habits “marry down” or “marry up” by education. Using the CPS March and Tobacco Use Supplements for the period 1996–2003, we find that the hypotheses based on our model predictions are borne out in the data.
Failure identification of induction motor using SFRA method

This paper deals with experimental measurements and analysis of frequency responses SFRA (Sweep Frequency Response Analysis) measured on induction machines (IM) to the rated power of 5kW. For the rotating machines will be established the measurement procedure of frequency responses by comparing the methodology used for power transformers to respect the International standard IEC 60076-18. For the applying method SFRA for the purpose of diagnosis and analysis of the rotating machine state there are processed the results from the standard used electric diagnostic measurements for the rotating machines - measurement of the insulation condition, stator winding resistance with squirrel cage rotor and armature winding. The purpose of the experimental measurements is implementation of the SFRA method for the failure identification that arise in power IM with the rated power over 10 kW.
Disruption of Sirt1 in chondrocytes causes accelerated progression of osteoarthritis under mechanical stress and during ageing in mice

Objectives Important roles for SIRT1 are implicated in ageing and age-related diseases. The role of SIRT1 in osteoarthritis (OA), however, remains partially unknown. To investigate the role of SIRT1 in chondrocytes in vivo, cartilage-specific Sirt1-conditional knockout (CKO) mice were analysed using an experimental OA model. Methods OA was surgically induced in 8-week-old C57BL6/J (wild-type) mice and Sirt1-CKO (Sirt1flox/flox; Col2a1-Cre) mice generated using the Cre-loxP system. We examined changes in Sirt1 protein during the development of surgically-induced OA and during ageing in wild-type mice. OA progression in Sirt1-CKO mice was evaluated histologically at 2, 4 and 8 weeks after surgery, and at 1 year of age without surgery compared with control (Sirt1flox/flox) mice. Results The number of Sirt1-positive chondrocytes decreased during ageing, and although it was increased at 2 weeks after surgery, then gradually decreased to the presurgical level during the progression of OA in wild-type mice. Sirt1-CKO mice showed no obvious skeletal abnormalities. The histological OA score was significantly higher in 1-year-old Sirt1-CKO mice than in control mice. Sirt1-CKO mice showed accelerated OA progression at 2 and 4 (but not 8) weeks compared with control mice. Immunohistochemical analysis revealed increases in type X collagen, matrix metalloproteinase 13, a disintegrin and metalloproteinase with thrombospondin motifs-5, apoptotic markers, and acetylated nuclear factor-κB p65 in Sirt1-CKO mice compared with control mice 2 weeks after surgery. Conclusions Loss of Sirt1 in chondrocytes led to the accelerated development of OA in mice. Our observations suggest that SIRT1 has a preventive role against the development of OA.
Response of PC-3 prostate cancer cells to combination therapy using irradiation with glucocorticoids or doxorubicin.

OBJECTIVES We evaluated the effects of irradiation, doxorubicin and dexamethasone on human PC-3 prostate cancer cells, investigating whether dexamethasone and doxorubicin can alter the irradiation cytotoxicity of PC-3 cells. METHODS We used the human PC-3 prostate cancer cells, analyzing cell growth with trypan blue exclusion, indices of the cell cycle with flow cytometry and apoptosis with flow cytometry and analysis of DNA fragmentation on simple agarose gel. RESULTS Doxorubicin (100 nM) arrested cell cycle at the G2/M phase, decreased cell growth and produced apoptosis of PC-3 cells in a time-dependent manner. Dexamethasone (100 nM) increased the distribution of PC-3 cells at G0/G1 phase in the cell cycle, exerting an inhibitory effect on the proliferation of PC-3 cells after 48 and 72 hr, but it did not produce apoptosis. Irradiation (4 Gy) initially arrested cells at the G2/M phase in the cell cycle (24 hr) which was gradually overcome and the PC-3 cells were shifted into G0/G1 phase or apoptosis after 48 and 72 hr. Irradiation decreased the PC-3 cell growth by 40-50% after 48 and 72 hr, respectively. Treatment with doxorubicin (100 nM) for 24, 48, and 72 hr after irradiation potentiated irradiation cytotoxicity of PC-3 cells. Dexamethasone treatment 24 hr before and 24, 48 and 72 hr after irradiation increased the number of surviving PC-3 cells and partially neutralized the irradiation effects on cell cycle. CONCLUSION Doxorubicin potentiated while dexamethasone partially reversed the irradiation cytotoxicity of PC-3 cells. These data may be of clinical importance for the treatment of hormone refractory prostate cancer.
Antiischemic Effects of SB203580 Are Mediated Through the Inhibition of p38&agr; Mitogen-Activated Protein Kinase: Evidence From Ectopic Expression of an Inhibition-Resistant Kinase

The aim of the present study was to determine whether the attenuation of myocardial ischemic injury by SB203580 is due to the inhibition of p38 mitogen-activated protein kinase (MAPK) or to other documented nonspecific effects of the drug. We made adenoviral vectors encoding the &agr; isoform of p38 MAPK with or without site-directed mutations to prevent SB203580 binding and inhibition. In embryonal rat heart–derived cells and adult rat cardiocytes expressing wild-type p38&agr; MAPK, injury was reduced significantly by SB203580 present during simulated ischemia. In contrast, SB203580 did not protect cells expressing the SB203580-resistant form of p38&agr; MAPK. These observations suggest that SB203580-mediated protection depends on the inhibition of p38&agr; MAPK.
Adding metoclopramide to lidocaine for intravenous regional anesthesia in trauma patients

Background: Metoclopromide have local anesthetic properties. The main object of performing the present study was to evaluate the analgesic effect of metoclopromide 10 mg when added to lidocaine for intravenous regional anesthesia (IVRA) of upper extremities in trauma patients. Materials and Methods: Ninety patients undergoing upper limb producer were randomly allocated to the three groups to receive 3 mg/kg 2% lidocaine diluted with saline to a total dose of 40 ml (Group L, n = 30) or 10 mg metoclopromide plus 3 mg/kg 2% lidocaine diluted with saline to a total dose of 40 ml (group LM, n = 30 ) or 3 mg/kg 2% lidocaine diluted with saline to a total dose of 40 ml plus 10 mg metoclopromide intravenously (Group IM, n = 30). Results: Our study showed that the onset times for sensory and motor block were significantly shorter in Group LM compared with Group L and Group IM (4.5 ± 0.7 vs. 5.0 ± 0.7 and 5.0 ± 0.6, respectively, P = 0.006 for sensory block; 6.3 ± 0.7 vs. 5.1 ± 0.9 and 5.9 ± 0.6 respectively, P = 0.000 for motor block). The postoperative VAS scores were significantly less at 1, 5, 10, 15, and 30 minutes after tourniquet release in Group LM compared with Group L and Group IM ( P < 0.05). Conclusion: The results of our study showed that adding 10 mg metoclopromide to lidocaine for IVRG in trauma patients reduced intraoperative and postoperative analgesic use till 24 hours and improve quality of anesthesia.
Listeria monocytogenes internalin and E‐cadherin: from structure to pathogenesis

Many bacterial pathogens that invade non‐phagocytic cells first interact with host cell surface receptors. Adhesion to the host cell is followed by the activation of specific host signalling pathways that mediate bacterial internalization. The food‐borne Gram‐positive bacterium Listeria monocytogenes makes use of two surface proteins, internalin (InlA) and InlB to engage in a species‐specific manner the adhesion molecule E‐cadherin and the hepatocyte growth factor receptor Met, respectively, to induce its internalization. After entry, Listeria has the capacity to spread from cell to cell and disseminate to its target organs after breaching the intestinal, blood–brain and placental barriers in human. InlA but not InlB is critical for the crossing of the intestinal barrier, whereas the conjugated action of both InlA and InlB mediates the crossing of the placental barrier. Here we review the InlA–E‐cadherin interaction, the signalling downstream of this interaction, the molecular mechanisms involved in bacterial internalization and the role of InlA–E‐cadherin interaction in the breaching of host barriers and the progression to listeriosis. Together, this review illustrates how in vitro data were validated by epidemiological approaches and in vivo studies using both natural hosts and genetically engineered animal models, thereby elucidating key issues of listeriosis pathophysiology.
Birth weight in relation to morbidity and mortality among newborn infants.

BACKGROUND At any given gestational age, infants with low birth weight have relatively high morbidity and mortality. It is not known, however, whether there is a threshold weight below which morbidity and mortality are significantly greater, or whether that threshold varies with gestational age. METHODS We analyzed the neonatal outcomes of death, five-minute Apgar score, umbilical-artery blood pH, and morbidity due to prematurity for all singleton infants delivered at Parkland Hospital, Dallas, between January 1, 1988, and August 31, 1996. A distribution of birth weights according to week of gestation at birth was created. Infants in the 26th through 75th percentiles for weight served as the reference group. Data on preterm infants (those born at 24 to 36 weeks of gestation) were analyzed separately from data on infants delivered at term (37 or more weeks of gestation). RESULTS A total of 122,754 women and adolescents delivered singleton live infants without malformations between 24 and 43 weeks of gestation. Among the 12,317 preterm infants who were analyzed, there was no specific birth-weight percentile at which morbidity and mortality increased. Among 82,361 infants who were born at term and whose birth weights were at or below the 75th percentile, however, the rate of neonatal death increased from 0.03 percent in the reference group (26th through 75th percentile for weight) to 0.3 percent for those with birth weights at or below the 3rd percentile (P<0.001). The incidence of five-minute Apgar scores of 3 or less and umbilical-artery blood pH values of 7.0 or less was approximately doubled for infants at or below the 3rd birth-weight percentile (P=0.003 and P<0.001, respectively). The incidence of intubation at birth, seizures during the first day of life, and sepsis was also significantly increased among term infants with birth weights at or below the 3rd percentile. These differences persisted after adjustment for the mother's race and parity and the infant's sex. CONCLUSIONS Mortality and morbidity are increased among infants born at term whose birth weights are at or below the 3rd percentile for their gestational age.
Effects of combined radiofrequency radiation exposure on the cell cycle and its regulatory proteins

The aim of this study was to investigate whether single or combined radio frequency (RF) radiation exposure has effects on the cell cycle and its regulatory proteins. Exposure of MCF7 cells to either single (837 MHz) or combined (837 and 1950 MHz) RF radiation was conducted at specific absorption rate values of 4 W/kg for 1 h. During the exposure period, the chamber was made isothermal by circulating water through the cavity. After RF radiation exposure, DNA synthesis rate and cell cycle distribution were assessed. The levels of cell cycle regulatory proteins, p53, p21, cyclins, and cyclin‐dependent kinases were also examined. The positive control group was exposed to 0.5 and 4 Gy doses of ionizing radiation (IR) and showed changes in DNA synthesis and cell cycle distribution. The levels of p53, p21, cyclin A, cyclin B1, and cyclin D1 were also affected by IR exposure. In contrast to the IR‐exposed group, neither the single RF radiation‐ nor the combined RF radiation‐exposed group elicited alterations in DNA synthesis, cell cycle distribution, and levels of cell cycle regulatory proteins. These results indicate that neither single nor combined RF radiation affect cell cycle progression. Bioelectromagnetics 32:169–178, 2011. © 2010 Wiley‐Liss, Inc.
THE ROLE OF TNFR2 IN EXPERIMENTALLY INDUCED GLOMERULONEPHRITIS

TNF is an important cytokine and acts as mediator of inflammatory tissue damage which is caused by immunologically mediated processes. TNF provides its effects via two signalling pathways using its two receptors, TNFR1 and TNFR2. In 2005 Vielhauer et al. revealed that TNFR2 plays an important role in the development of glomerulonephritis, which is one of the most important causes for renal failure and leads to proteinuria and renal dysfunction. Vielhauer found that TNFR2-/mice were protected from the development of glomerulonephritis. Based on this hypothesis, we intended to further investigate and, therefore, tried to reproduce it in our experimental setup of glomerulonephritis induction. As parameters for the development of glomerulonephritis we observed proteinuria and typical histological changes in the renal structure. We also tested whether we could find a correlation between the development of glomerulonephritis and the concentration of TNFR2 in urine. We found out that amounts of soluble mTNFR2 in urine showed no correlation to the severity of disease. However, we were not able to reproduce Vielhauer’s findings, since TNFR2-/mice in our setup were not protected against glomerulonephritis. We assumed that his findings could be explained by the presence of a so-called TNF-tolerance that has developed in the organism of TNFR2-/mice because of former exposure to higher levels of TNF. Furthermore, we intended to study the development of experimental glomerulonephritis in mice that were transgenic for human TNFR2 (hTNFR2), which is able to interact with mouse TNF in a functional way. Working with these transgenic mice, we were able to establish an easy and reproducible way to identify mice that were transgenic for the hTNFR2 by detecting soluble hTNFR2 in urine of these mice. Contrary to our expectations, mice transgenic for hTNFR2 showed no signs of increased pathology and no enhanced inflammatory response to the induction of glomerulonephritis. One possible explanation may be provided by the fact that the mice we used in our experimental setup were exposed to constitutive overexpression of hTNFR2 instead of disease-correlating levels of mouse TNFR2 which may have an important impact on the development of glomerulonephritis. According to these findings, we assumed that inducing glomerulonephritis in mice according to our experimental protocol has no striking impact on the concentration of signalling TNFR2. Contrary to Vielhauer’s assumptions, antagonizing TNFR2 might not provide such special improvement in treatment of glomerulonephritis as TNF blockade does in the current clinical treatment of other chronic inflammatory diseases such as inflammatory bowel diseases or rheumatoid arthritis. Table of
Model for Constructing an Options Portfolio with a Certain Payoff Function

The portfolio optimization problem is a basic problem of financial analysis. In the study, an optimization model for constructing an options portfolio with a certain payoff function has been proposed. The model is formulated as an integer linear programming problem and includes an objective payoff function and a system of constraints. In order to demonstrate the performance of the proposed model, we have constructed the portfolio on the European call and put options of Taiwan Futures Exchange. The optimum solution was obtained using the MATLAB software. Our approach is quite general and has the potential to design options portfolios on financial markets.
Acute Disseminated Encephalomyelitis Without Optic Neuritis Followed by Optic Neuritis in a Child Due to the Sudden Cessation of Steroid Therapy

Abstract Acute disseminated encephalitis (ADEM) is an autoimmune demyelinating disorder of the central nervous system that usually occurs in children after viral infection or vaccination. It is not uncommon for ADEM to be accompanied by optic neuritis. However, ADEM followed by optic neuritis is a rare. We report the case of a 6-year-old girl who initially presented with ADEM (without optic neuritis) due to a live measles, mumps, and rubella vaccine and was treated with intravenous high-dose corticosteroids. After steroid therapy, she recovered neurologically and was not prescribed any medication, including an oral steroid taper, for use after discharge. Three weeks later, she developed unilateral optic neuritis and was again treated with steroid therapy. This is a rare case of ADEM without optic neuritis in a child, followed by optic neuritis due to the sudden cessation of steroid therapy. Further studies and follow-ups are needed to determine whether ADEM followed by optic neuritis can be considered a specific clinical form of this disorder.