Study of the optical and magnetic properties of pyrimidine in water combining PCM and QM/MM methodologies

The solvent effects on the low-lying absorption spectrum and on the (15)N chemical shielding of pyrimidine in water are calculated using the combined and sequential Monte Carlo simulation and quantum mechanical calculations. Special attention is devoted to the solute polarization. This is included by an iterative procedure previously developed where the solute is electrostatically equilibrated with the solvent. In addition, we verify the simple yet unexplored alternative of combining the polarizable continuum model (PCM) and the hybrid QM/MM method. We use PCM to obtain the average solute polarization and include this in the MM part of the sequential QM/MM methodology, PCM-MM/QM. These procedures are compared and further used in the discrete and the explicit solvent models. The use of the PCM polarization implemented in the MM part seems to generate a very good description of the average solute polarization leading to very good results for the n-pi* excitation energy and the (15)N nuclear chemical shield of pyrimidine in aqueous environment. The best results obtained here using the solute pyrimidine surrounded by 28 explicit water molecules embedded in the electrostatic field of the remaining 472 molecules give the statistically converged values for the low lying n-pi* absorption transition in water of 36 900 +/- 100 (PCM polarization) and 36 950 +/- 100 cm(-1) (iterative polarization), in excellent agreement among one another and with the experimental value observed with a band maximum at 36 900 cm(-1). For the nuclear shielding (15)N the corresponding gas-water chemical shift obtained using the solute pyrimidine surrounded by 9 explicit water molecules embedded in the electrostatic field of the remaining 491 molecules give the statistically converged values of 24.4 +/- 0.8 and 28.5 +/- 0.8 ppm, compared with the inferred experimental value of 19 +/- 2 ppm. Considering the simplicity of the PCM over the iterative polarization this is an important aspect and the computational savings point to the possibility of dealing with larger solute molecules. This PCM-MM/QM approach reconciles the simplicity of the PCM model with the reliability of the combined QM/MM approaches.

Elongated shape isomers in the (36)Ar nucleus

A recent analysis of the (12)C + (24)Mg scattering [W. Sciani et al., Phys. Rev. C 80, 034319 (2009)] suggests the existence of a hyperdeformed band in the (36)Ar nucleus, completely in line with the predictions of alpha [W. D. M. Rae and A. C. Merchant, Phys. Lett. B279, 207 (1992)] and binary cluster calculations [J. Cseh et al., Phys. Rev. C 70, 034311 (2004)]. Here we review the structural understanding of the superdeformed and the hyperdeformed states of (36)Ar and present new results on the shape isomers as well. Special attention is paid to the clusterization of these states, which indicates the appropriate reaction channels for their formation.

Connectivity and dynamics of neuronal networks as defined by the shape of individual neurons

Biological neuronal networks constitute a special class of dynamical systems, as they are formed by individual geometrical components, namely the neurons. In the existing literature, relatively little attention has been given to the influence of neuron shape on the overall connectivity and dynamics of the emerging networks. The current work addresses this issue by considering simplified neuronal shapes consisting of circular regions (soma/axons) with spokes (dendrites). Networks are grown by placing these patterns randomly in the two-dimensional (2D) plane and establishing connections whenever a piece of dendrite falls inside an axon. Several topological and dynamical properties of the resulting graph are measured, including the degree distribution, clustering coefficients, symmetry of connections, size of the largest connected component, as well as three hierarchical measurements of the local topology. By varying the number of processes of the individual basic patterns, we can quantify relationships between the individual neuronal shape and the topological and dynamical features of the networks. Integrate-and-fire dynamics on these networks is also investigated with respect to transient activation from a source node, indicating that long-range connections play an important role in the propagation of avalanches.

The role of oxygen vacancy in the photoluminescence property at room temperature of the CaTiO(3)

In this paper, electron paramagnetic resonance, photoluminescence (PL) emission, and quantum mechanical calculations were used to observe and understand the structural order-disorder of CaTiO(3), paying special attention to the role of oxygen vacancy. The PL phenomenon at room temperature of CaTiO(3) is directly influenced by the presence of oxygen vacancies that yield structural order-disorder. These oxygen vacancies bonded at Ti and/or Ca induce new electronic states inside the band gap. Ordered and disordered CaTiO(3) was obtained by the polymeric precursor method. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3190524]

Development and validation of a fast RP-HPLC method to determine the analogue of the thyroid hormone, 3,5,3 '-triiodothyroacetic acid (TRIAC), in polymeric nanoparticles

The objective of this work was to develop and validate a rapid Reversed-Phase High-Performance Liquid Chromatography method for the quantification of 3,5,3 '-triiodothyroacetic acid (TRIAC) in nanoparticles delivery system prepared in different polymeric matrices. Special attention was given to developing a reliable reproductive technique for the pretreatment of the samples. Chromatographic runs were performed on an Agilent 1200 Series HPLC with a RP Phenomenex (R) Gemini C18 (150 x 4, 6 mm i.d., 5 mu m) column using acetonitrile and triethylamine buffer 0.1% (TEA) (40 : 60 v/v) as a mobile phase in an isocratic elution, pH 5.6 at a flow rate of 1 ml min(-1). TRIAC was detected at a wavelength of 220 nm. The injection volume was 20 mu l and the column temperature was maintained at 35 degrees C. The validation characteristics included accuracy, precision, specificity, linearity, recovery, and robustness. The standard curve was found to have a linear relationship (r(2) - 0.9996) over the analytical range of 5-100 mu g ml(-1) . The detection and quantitation limits were 1.3 and 3.8 mu g ml(-1), respectively. The recovery and loaded TRIAC in colloidal system delivery was nearly 100% and 98%, respectively. The method was successfully applied in polycaprolactone, polyhydroxybutyrate, and polymethylmethacrylate nanoparticles.

Novel insights into the genomic basis of citrus canker based on the genome sequences of two strains of Xanthomonas fuscans subsp aurantifolii

Background: Citrus canker is a disease that has severe economic impact on the citrus industry worldwide. There are three types of canker, called A, B, and C. The three types have different phenotypes and affect different citrus species. The causative agent for type A is Xanthomonas citri subsp. citri, whose genome sequence was made available in 2002. Xanthomonas fuscans subsp. aurantifolii strain B causes canker B and Xanthomonas fuscans subsp. aurantifolii strain C causes canker C. Results: We have sequenced the genomes of strains B and C to draft status. We have compared their genomic content to X. citri subsp. citri and to other Xanthomonas genomes, with special emphasis on type III secreted effector repertoires. In addition to pthA, already known to be present in all three citrus canker strains, two additional effector genes, xopE3 and xopAI, are also present in all three strains and are both located on the same putative genomic island. These two effector genes, along with one other effector-like gene in the same region, are thus good candidates for being pathogenicity factors on citrus. Numerous gene content differences also exist between the three cankers strains, which can be correlated with their different virulence and host range. Particular attention was placed on the analysis of genes involved in biofilm formation and quorum sensing, type IV secretion, flagellum synthesis and motility, lipopolysacharide synthesis, and on the gene xacPNP, which codes for a natriuretic protein. Conclusion: We have uncovered numerous commonalities and differences in gene content between the genomes of the pathogenic agents causing citrus canker A, B, and C and other Xanthomonas genomes. Molecular genetics can now be employed to determine the role of these genes in plant-microbe interactions. The gained knowledge will be instrumental for improving citrus canker control.

Stratigraphy of near-valley head quaternary deposits and evidence of climate-driven slope-channel processes in southern Brazilian highlands

During the past 40 years colluvial and alluvial deposits have been used in Brazil as good indicators of regional landscape sensitivity to Quaternary environmental changes. In spite of the low resolution of most of the continental sedimentary record, geomorphology and sedimentology may favor palaeoenvironmental interpretation when supported by independent proxy data. This paper presents results obtained from pedostratigraphic sequences, in near-valley head sites of southern Brazilian highlands, based on geomorphologic. sedimentologic, micromorphologic, isotopic and palynologic data. Results point to environmental changes, with ages that coincide with Marine Isotopic Stages (MIS) 5b; 3; 2 and 1. During the late Pleistocene, although under temperatures and precipitation lower than today, the local record points to relatively wet local environments, where shallow soil-water saturated zones contributed to erosion and sedimentation during periods of climatic change, as during the transition between MIS 2 and MIS 1. Late Pleistocene events with ages that coincide with the Northern Hemisphere Younger Dryas are also depicted. During the mid Holocene, slope-wash deposits suggest a climate drier than today, probably under the influence of seasonally contrasted precipitation regimes. The predominance of overland flow-related sedimentary deposits suggests an excess of precipitation over evaporation that influenced local palaeohydrology. This environmental condition seems to be recurrent and explains how slope morphology had influenced pedogenesis and sedimentation in the study area. Due to relative sensitiveness, resilience and short source-to-sink sedimentary pathways, near-valley head sites deserve further attention in Quaternary studies in the humid tropics. (c) 2008 Elsevier B.A. All rights reserved.

Assessing sample representativeness for inorganic chemical investigation of invertebrates by INAA

The quality of environmental studies depends on the utilization of adequate sampling protocol and analytical method for obtaining reliable results and minimizing analytical uncertainties. In order to demonstrate the applicability of INAA for determining chemical element composition of invertebrates, this work evaluated sample representativeness in terms of subsampling and sample size. Br, Co, Fe, K, Na, Sc and Zn could be determined in very small samples despite increasing of analytical uncertainties. Special attention should be directed to invertebrate species with small structures because of the high chemical variation observed among different sample sizes tested.

Elderly online: Effects of a digital inclusion program in cognitive performance

There is little empirical data about the impact of digital inclusion on cognition among older adults. This paper aimed at investigating the effects of a digital inclusion program in the cognitive performance of older individuals who participated in a computer learning workshop named ""Idosos On-Line`` (Elderly Online). Forty-two aged individuals participated in the research study: 22 completed the computer training workshop and 20 constituted the control group. All subjects answered a sociodemographic questionnaire and completed the Addenbrooke`s cognitive examination, revised (ACE-R), which examines five cognitive domains: orientation and attention, memory, verbal fluency, language, and visuo-spatial skills. It was noted that the experimental group`s cognitive performance significantly improved after the program, particularly in the language and memory domains, when compared to the control group. These findings suggest that the acquisition of new knowledge and the use of a new tool, that makes it possible to access the Internet, may bring gains to cognition. (C) 2010 Elsevier Ireland Ltd. All rights reserved.

Short Cognitive Performance Test: Diagnostic Accuracy and Education Bias in Older Brazilian Adults

The ""Short Cognitive Performance Test"" (Syndrom Kurztest, SKT) is a cognitive screening battery designed to detect memory and attention deficits. The aim of this study was to evaluate the diagnostic accuracy of the SKT as a screening tool for mild cognitive impairment (MCI) and dementia. A total of 46 patients with Alzheimer`s disease (AD), 82 with MCI, and 56 healthy controls were included in the study. Patients and controls were allocated into two groups according to educational level (< 8 years or > 8 years). ROC analyses suggested that the SKT adequately discriminates AD from non-demented subjects (MCI and controls), irrespective of the education group. The test had good sensitivity to discriminate MCI from unimpaired controls in the sub-sample of individuals with more than 8 years of schooling. Our findings suggest that the SKT is a good screening test for cognitive impairment and dementia. However, test results must be interpreted with caution when administered to less-educated individuals.

A new genus for seven Brazilian land planarian species, split off from Notogynaphallia (Platyhelminthes, Tricladida)

Special attention is given to cephalic structures of a species complex within the Notogynaphallia ( Platyhelminthes, Tricladida). Notogynaphallia muelleri is redescribed. The species possesses a cephalic musculo-glandular organ. Its glandular and muscular organization are similar to that previously observed in N. caissara and N. fita and to that herein described for N. abundans, N. ceciliae, N. ernesti, and N. graffi. Based on these unique cephalic specializations, a new genus is proposed for these seven species. Functionally, the musculo-glandular organ may be an adaptation for capturing and holding prey.

Dual-task interference: Attentional and neurophysiological influences

Performing two tasks simultaneously often degrades performance of one or both tasks. While this dual-task interference is classically interpreted in terms of shared attentional resources, where two motor tasks are performed simultaneously interactions within primary motor cortex (i.e., activity-dependent coupling) may also be a contributing factor. In the present study TMS (transcranial magnetic stimulation) was used to examine the contribution of activity-dependent coupling to dual-task interference during concurrent performance of a bimanual coordination task and a discrete probe reaction time (RT) task involving the foot. Experiments 1 and 2 revealed that activity-dependent coupling within the leg corticomotor pathway was greater during dual-task performance than single-task performance, and this was associated with interference on the probe RT task (i.e., increased RT). Experiment 3 revealed that dual-task interference occurred regardless of whether the dual-task involved two motor tasks or a motor and cognitive task, however activity-dependent coupling was present only when a dual motor task was performed. This suggests that activity-dependent coupling is less detrimental to performance than attentional processes operating upstream of the corticomotor system. Finally, while prioritising the RT task reduced, but did not eliminate, dual-task interference the contribution of activity-dependent coupling to dual-task interference was not affected by task prioritisation. This suggests that although activity-dependent coupling may contribute to dual motor-task interference, attentional processes appear to be more important. It also suggests that activity-dependent coupling may not be subject to modulation by attentional processes. (C) 2009 Elsevier B.V. All rights reserved.

Time Constraints in the School Environment: What Does a Sleepy Student Tell Us?

In this article, we discuss school schedules and their implications in the context of chronobiological contemporary knowledge, arguing for the need to reconsider time planning in the school setting. We present anecdotal observations regarding chronobiological challenges imposed by the school system throughout different ages and discuss the effects of these schedules in terms of sleepiness and its deleterious consequences on learning, memory, and attention. Different settings (including urban vs. rural habitats) influence timing, which also depends on self-selected sleep schedules. Finally, we criticize the traditional view of a necessary strict stability of sleep-wake habits.

Cognitive impairment in cancer pain patients receiving opioids

This study aimed to compare cognitive function of cancer pain patients being given opioids during their cancer treatment (n = 14) with that of patients receiving treatment without opioids (n = 12). Correlations between cognitive function, pain intensity, and opioid dose were analyzed. Patients were assessed 3 times in a I-month period, using the Trail-Making Test, Mini-Mental State Examination, Digit Span, and Brief Cognitive Screening Battery. Opioid use was not associated with clear cognitive impairment. Patients being treated without opioids did perform better in the Digit Span Test reverse-order test (P = .029) and the clock drawing test (P = .023), but the differences arose in just I assessment in each case. Pain intensity correlated negatively with scores in the Mini-Mental State Examination (P = .001) and some Brief Cognitive Screening Battery tests (incidental recall, immediate recall, and late recall; P <= .042) in the group receiving opioids. Opioid dose did not correlate with any of the measures of cognitive performance. However, the patients with the worst performance scores were those with more severe pain. Further studies are needed to clearly distinguish between the effects of opioids versus the effects of pain.

Sexuality and quality of life of breast cancer patients post mastectomy

Aim: To evaluate the sexual functioning of breast cancer patients post mastectomy and its association with their quality of life, the personal characteristics of women and their partners, breast reconstruction, cancer staging and adjuvant therapies. Methods: A cross-sectional study was carried out in a University hospital located in the SouthEast of Brazil. A total of 100 women were included in the study. The parameters evaluated were sexual functioning, which was assessed based on the Sexual Quotient Female Version (SQ-F), quality of life (QoL), evaluated by the Medical Outcomes Study 36-item Short Form (SF-36), cancer staging, breast reconstruction, adjuvant therapies and the personal characteristics of patients (age, years of study and years of marriage) and their partners (age, years of study). Results: The majority (40.48%) of women had an unfavorable to regular SQ-F score. A significant positive correlation (p < 0.05) was found between the SQ-F score and years of education (p = 0.03), and the following SF-36 domains: functional capacity (p = 0.03), vitality (p = 0.06), emotional limitations (p = 0.00) and mental health (p = 0.03). A significant negative correlation was found between SQ-F score and the age of the partners (p = 0.03). SQ-F mean value was significantly higher (p = 0.04) among women who underwent breast reconstruction. Conclusions: Women with low educational level, who have older partners, and who did not have a breast reconstruction should receive special attention with respect to their sexuality, and the effects of mastectomy on the sexuality of patients should be assessed. Oncology nurses are best qualified to recognize issues related to sexuality and quality of life, and can offer specific and meaningful support for breast cancer patients. (C) 2010 Elsevier Ltd. All rights reserved.