A combined X-ray and theoretical study of flavonoid compounds with anti-inflammatory activity

The structure of 7,4`-dimethoxy-3`-acetylflavone (tithonin-Ac) has been determined by X-ray diffraction and its geometry is compared with optimized geometrical parameters obtained by means of density functional theory at the B3LYP/6-311++G(d,p) level of calculation. in addition, vertical ionization potential (IPv) and acidity for tithonin-Ac and two derivatives have been also calculated. Calculations of spin densities were also performed for the radical formed by the electron abstraction of other flavones. The unpaired electron is located on C3 carbon atom (21-25%). (C) 2008 Elsevier B.V. All rights reserved.

A theoretical study on the XeF(2) molecule

A relativistic four-component study was performed for the XeF(2) molecule by using the Dirac-Coulomb (DC) Hamiltonian and the relativistic adapted Gaussian basis sets (RAGBSs). The comparison of bond lengths obtained showed that relativistic effects on this property are small (increase of only 0.01 angstrom) while the contribution of electron correlation, obtained at CCSD(T) or CCSD-T levels, is more important (increase of 0.05 angstrom). Electron correlation is also dominant over relativistic effects for dissociation energies. Moreover, the correlation-relativity interaction is shown to be negligible for these properties. The electron affinity, the first ionization potential and the double ionization potential are obtained by means of the Fock-space coupled cluster (FSCC) method, resulting in DC-CCSD-T values of 0.3 eV, 12.5 eV and 32.3 eV, respectively. Vibrational frequencies and some anharmonicity constants were also calculated under the four-component formalism by means of standard perturbation equations. All these molecular properties are, in general, ill satisfactory agreement with available experimental results. Finally, a partition in terms of charge-charge flux-dipole flux (CCFDF) contributions derived by means of the quantum theory of atoms in molecules (QTAIM) in non-relativistic QCISD(FC)/3-21G* calculations was carried out for XeF(2) and KrF(2). This analysis showed that the most remarkable difference between both molecules lies on the charge flux contribution to the asymmetric stretching mode, which is negligible in KrF(2) but important in XeF(2). (c) 2008 Elsevier B.V. All rights reserved.

Determination of amino acids by capillary electrophoresis-electrospray ionization-mass spectrometry: An evaluation of different protein hydrolysis procedures

In this work, a CE equipment, online hyphenated to an IT MS analyzer by a linear sheath liquid interface promoting ESI, was used to develop a method for quantitative determination of amino acids. Under appropriate conditions (BGE composition, 0.8% HCOOH, 20% CH(3)OH; sheath liquid composition, 0.8% HCOOH, 60% methanol; V(ESI), +4.50 W), analytical curves of all amino acids from 3 to 80 mg/L were recorded presenting acceptable linearity (r > 0.99). LODs in the range of 16-172 mu mol/L were obtained. BSA, a model protein, was submitted to different hydrolysis procedures (classical acid and basic, and catalyzed by the H(+) form of a cation exchanger resin) and its amino acid profiles determined. In general, the resin-mediated hydrolysis yields were overall similar or better than those obtained by classical acid or basic hydrolysis. The resulting experimental-to-theoretical BSA concentration ratios served as correction factors for the quantitation of amino acids in Brazil nut resin generated hydrolysates.

Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity

Julocrotine, N-(2,6-dioxo-l-phenethyl-piperidin-3-yl)-2-methyl-butyramide, is a potent antiproliferative agent against the promastigote and amastigote forms of Leishmania amazonensis (L.). In this work, the crystal structure of Julocrotine was solved by X-ray diffraction, and its geometrical parameters were compared with theoretical calculations at the B3LYP and HF level of theory. IR and NMR spectra also have been obtained and compared with theoretical calculations. IR absorptions calculated with the B3LYP level of theory employed together with the 6-311G+(d,p) basis set, are close to those observed experimentally. Theoretical NMR calculations show little deviation from experimental results. The results show that the theory is in accordance with the experimental data. (C) 2007 Wiley Periodicals, Inc.

The origin of the molecular interaction between amino acids and gold nanoparticles: A theoretical and experimental investigation

This study describes the synthesis of novel biological hybrid materials, where 3D structures were obtained using gold nanoparticles (AuNps) and methionine (Met) in a one-step procedure in aqueous media. The type of nanostructure can be controlled by tuning the intermolecular interactions between Met and AuNp, which strongly depends on the pH used for the synthesis. Computational simulation using the density-functional theory (DFT) showed that the AuNp - Met 3D structures are formed upon reorientation of Met molecules so that the backbone amine groups interact via H-bonds. These findings were experimentally confirmed using FTIR and UV-vis spectroscopy. Crown Copyright (C) 2008 Published by Elsevier B. V. All rights reserved.

Electrochemical Behavior of Verapamil at Graphite-Polyurethane Composite Electrodes: Determination of Release Profiles in Pharmaceutical Samples

A solid graphite-polyurethane composite electrode has been used to determine release profiles of verapamil, a calcium-channel blocker. The electro-oxidation process was characterized by cyclic voltammetry and electrochemical impedance spectroscopy and showed no adsorption of analyte or oxidation products, unlike at other carbon-based electrodes. Quantification gave linear ranges up to 40molL-1 with cyclic voltammetry and detection limits of 0.7molL-1 by differential pulse and square-wave voltammetry. Commercial product samples were successfully analyzed with results equal to those from spectrophotometry. Because no electrode surface renewal is needed, this electrode material has many advantages.

The SUMA Project: Integrating Observational Data Assessment into Space and Service Design

This presentation was offered as part of the CUNY Library Assessment Conference, Reinventing Libraries: Reinventing Assessment, held at the City University of New York in June 2014.

Framtagande av ICC-profiler fo¨r substrat till storformatskrivaren Mutoh Toucan PJ1614NXE : Creating ICC-profiles for substrate used at large format printer Mutoh Toucan PJ1614NXE

Detta examensarbete beskriver i detalj hur ICC-profiler fo¨r utskriftsmedier, i detta fall fo¨r storformatskrivare, skapas. Examensarbetet omfattade framtagande av ICC-profiler fo¨r substrat till storformatskrivaren Mutoh Toucan PJ-1614NXE (Mutoh Toucan) hos BEMI REKLAM AB (BEMI), Borla¨nge. Fo¨retaget har tidigare anva¨nt en standardlinja¨risering till samtliga substrat fo¨r storformatskrivaren, dock utan att applicera na°gon ICC-profil fo¨r utenheter. Samtliga substrat till Mutoh Toucan a¨r avsedda fo¨r utomhusbruk.

Characterization of residential chimney conditions for flue gas flow measurements

A literature survey and a theoretical study were performed to characterize residential chimney conditions for flue gas flow measurements. The focus is on Pitot-static probes to give sufficient basis for the development and calibration of a velocity pressure averaging probe suitable for the continuous dynamic (i.e. non steady state) measurement of the low flow velocities present in residential chimneys. The flow conditions do not meet the requirements set in ISO 10780 and ISO 3966 for Pitot-static probe measurements, and the methods and their uncertainties are not valid. The flow velocities in residential chimneys from a heating boiler under normal operating condi-tions are shown to be so low that they in some conditions result in voiding the assumptions of non-viscous fluid justifying the use of the quadratic Bernoulli equation. A non-linear Reynolds number dependent calibration coefficient that is correcting for the viscous effects is needed to avoid significant measurement errors. The wide range of flow velocity during normal boiler operation also results in the flow type changing from laminar, across the laminar to turbulent transition region, to fully turbulent flow, resulting in significant changes of the velocity profile during dynamic measurements. In addition, the short duct lengths (and changes of flow direction and duct shape) used in practice are shown to result in that the measurements are done in the hydrodynamic entrance region where the flow velocity profiles most likely are neither symmetrical nor fully developed. A measurement method insensitive to velocity profile changes is thus needed, if the flow velocity profile cannot otherwise be determined or predicted with reasonable accuracy for the whole measurement range. Because of particulate matter and condensing fluids in the flue gas it is beneficial if the probe can be constructed so that it can easily be taken out for cleaning, and equipped with a locking mechanism to always ensure the same alignment in the duct without affecting the calibration. The literature implies that there may be a significant time lag in the measurements of low flow rates due to viscous effects in the internal impact pressure passages of Pitot probes, and the significance in the discussed application should be studied experimentally. The measured differential pressures from Pitot-static probes in residential chimney flows are so low that the calibration and given uncertainties of commercially available pressure transducers are not adequate. The pressure transducers should be calibrated specifically for the application, preferably in combination with the probe, and the significance of all different error sources should be investigated carefully. Care should be taken also with the temperature measurement, e.g. with averaging of several sensors, as significant temperature gradients may be present in flue gas ducts.

Learning in and through drama : The necessity to use multiple theoretical perspectives in order to understand how learning takes place in drama

The complexity of learning implies that learning seldom is about just one thing. It can be said that learning processes are interdisciplinary. Within educational contexts, learning is not limited to constructed school subjects. In drama education, learning is simultaneously about drama as aesthetic expression and content because drama always is about something. The mainly focus can be on form, content or social aspects. The different aspects are always present, but may be more or less foreground or the background depending on the purpose of education. How do development concerning understanding of form, content, and social interaction, interact in a learning process in drama? My research is based on the view that learning at the same time takes place as an individual, internal process and a socially situated, inter-subjective process. Can learning in drama imply learning that can be transferred between different situations, a transformative learning and if so, how? Transformative learning includes cognitive, affective and corporal and social action aspects and means that the individual's frames of reference are transformed, evolved, to become more insightful and flexible which implies a change of personality. It leads to an integrated knowledge that can be applied in different contexts.   In the paper that will be presented at the conference, theories about how we learn in drama will be discussed in relation to my empirical research concerning drama and learning.

Thick viewing : empirical examples of condensed moments of narrative impact in fiction film developing theoretical concepts for intensified engagements

Abstract  In a case study about viewing habits in a Swedish audience I sampled 309 questionnaires; interviews with five focus group were conducted together with ten in-depth individual interviews discussing altogether fifteen favorite films exploring specific scenes of idiosyncratic relevance.  The outcome supports claims about viewers as active and playful (cf. Höijer 1998, Frampton 2006, Hoover 2006, Plantinga 2009). In line with mediatization theory I also argue that spiritual meaning making takes place through mediated experiences and I support theories about fiction films as important sources for moral and spiritual reflection (Partridge 2004, Zillman 2005, Lynch 2007, Plantinga 2009). What Hjarvard calls the soft side of mediatization processes (2008) is illustrated showing adults experiencing enchantment through favorite films (Jerslev 2006, Partridge 2008, Klinger 2008, Oliver & Hartmann 2010).  Vernacular meaning making embedded in everyday life and spectators dealing with fiction narratives such as Gladiator, Amelie from Montmartre or Avatar highlights the need for a more nuanced understanding of elevated cinematic experiences. The reported impact of specific movies is analyzed through theories where cognition and affect are central aspects of spectators’ engagements with a film (Tan 1996, Caroll 1999, Grodal 2009). Crucially important are theories of meaning-making where viewers’ detailed interpretation of specific scenes are embedded in high-level meaning-making where world view issues and spectators’ moral frameworks are activated (Zillman 2005, Andersson & Andersson 2005, Frampton 2006, Lynch 2007, Avila 2007, Axelson 2008, Plantinga 2009).  Also results from a growing body of empirical oriented research in film studies are relevant with an interest in what happens with the flesh and blood spectator exposed to filmic narratives (Jerslev 2006, Klinger 2008, Barker 2009, Suckfüll 2010, Oliver & Hartmann 2010). Analyzing the qualitative results of my case study, I want to challenge the claim that the viewer has to suspend higher order reflective cognitive structures in order to experience suture (Butler & Palesh 2004). What I find in my empirical examples is responses related to spectators’ highest levels of mental activity, all anchored in the sensual-emotional apparatus (Grodal 2009). My outcome is in line with a growing number of empirical case studies which support conclusions that both thinking and behavior are affected by film watching (Marsh 2007, Sückfull 2010, Oliver & Hartmann 2010, Axelson forthcoming). The presentation contributes to a development of concepts which combines aesthetic, affective and cognitive components in an investigation of spectator’s moves from emotional evaluation of intra-text narration to extra-textual assessments, testing the narrative for larger significance in idiosyncratic ways (Bordwell & Thompson 1997, Marsh 2007, Johnston 2007, Bruun Vaage 2009, Axelson 2011). There are a several profitable concepts suggested to embrace the complex interplay between affects, cognition and emotions when individuals respond to fictional narratives. Robert K. Johnston label it “deepening gaze” (2007: 307) and “transformative viewing” (2007: 305). Philosopher Mitch Avila proposes “high cognition” (2007: 228) and Casper Thybjerg ”higher meaning” (2008: 60). Torben Grodal talks about “feelings of deep meaning” (Grodal 2009: 149). With a nod to Clifford Geertz, Craig Detweiler adopts “thick description” (2007: 47) as do Kutter Callaway altering it to ”thick interpretations” (Callaway 2013: 203).  Frampton states it in a paradox; ”affective intelligence” (Frampton 2006: 166). As a result of the empirical investigation, inspired by Geertz, Detweiler & Callaway, I advocate thick viewing for capturing the viewing process of these specific moments of film experience when profound and intensified emotional interpretations take place. The author As a sociologist of religion, Tomas Axelsons research deals with people’s use of mediated narratives to make sense of reality in a society characterized by individualization, mediatization and pluralized world views.  He explores uses of fiction film as a resource in every day life and he is currently finishing his three year project funded by the Swedish Research Council: Spectator engagement in film and utopian self-reflexivity. Moving Images and Moved Minds. http://www.du.se/sv/AVM/Personal/Tomas-Axelson Bibliography Axelson, T. (Forthcoming 2014). Den rörliga bildens förmåga att beröra.[1] Stockholm: Liber Axelson, T. (In peer review). Vernacular Meaning Making. Examples of narrative impact in fiction film questioning the ’banal’ notion in mediatization theory. Nordicom Review. Nordicom Göteborg. Axelson, T. (2011). Människans behov av fiktion. Den rörliga bildens förmåga att beröra människan på djupet.[2]Kulturella perspektiv. Volume 2. Article retrieved from www.kultmed.umu.se/digitalAssets/74/74304_axelson-22011.pdf Axelson, Tomas (2010) “Narration, Visualization and Mind. Movies in everyday life as a resource for utopian self-reflection.” Paper presentation at CMRC, 7th Conference of Media, Religion & Culture in Toronto, Canada 9 – 13th August 2010. Axelson, Tomas (2008) Movies and Meaning. Studying Audience, Favourite Films and Existential Matters. Particip@tions : Journal of Audience and Reception Studies. Volume 5, (1). Doctoral dissertation summary. ACTA UNIVERSITATIS UPSALIENSIS. Article retrieved from http://www.participations.org/Volume%205/Issue%201%20-%20special/5_01_axelson.htm  [1] English translation: Moving Images and Moved Minds. [2] English translation: Our need for fiction. Deeply Moved by Moving Images. Cultural Perspectives.

The influence of sex, age, and race experience on pacing profiles during the 90 km Vasaloppet ski race

The purpose of this study was to investigate pacing-profile differences during the 90 km Vasaloppet ski race related to the categories of sex, age, and race experience. Skiing times from eight sections (S1 to S8) were analyzed. For each of the three categories, 400 pairs of skiers were matched to have a finish time within 60 seconds, the same start group, and an assignment to the same group for the other two categories. Paired-samples Student’s t-tests were used to investigate sectional pacing-profile differences between the subgroups. Results showed that males skied faster in S2 (P=0.0042), S3 (P=0.0049), S4 (P=0.010), and S1–S4 (P<0.001), whereas females skied faster in S6 (P<0.001), S7 (P<0.001), S8 (P=0.0088), and S5–S8 (P<0.001). For the age category, old subjects (40 to 59 years) skied faster than young subjects (19 to 39 years) in S3 (P=0.0029), and for the other sections, there were no differences. Experienced subjects (≥4 Vasaloppet ski race completions) skied faster in S1 (P<0.001) and S1–S4 (P=0.0054); inexperienced skiers (<4 Vasaloppet ski race completions) had a shorter mean skiing time in S5–S8 (P=0.0063). In conclusion, females had a more even pacing profile than that of males with the same finish time, start group, age, and race experience. No clear age-related pacing-profile difference was identified for the matched subgroups. Moreover, experienced skiers skied faster in the first half whereas inexperienced skiers had higher skiing speeds during the second half of the race.

Unfulfilled rehabilitation needs and dissatisfaction with care 12 months after a stroke : an explorative observational study

BACKGROUND: People who have suffered a stroke commonly report unfulfilled need for rehabilitation. Using a model of patient satisfaction, we examined characteristics in individuals that at 3 months after stroke predicted, or at 12 months were associated with unmet need for rehabilitation or dissatisfaction with health care services at 12 months after stroke. METHODS: The participants (n = 175) received care at the stroke units at the Karolinska University Hospital, Sweden. The dependent variables "unfulfilled needs for rehabilitation" and "dissatisfaction with care" were collected using a questionnaire. Stroke severity, domains of the Stroke Impact Scale (SIS), the Sense of Coherence scale (SOC) and socio demographic factors were used as independent variables in four logistic regression analyses. RESULTS: Unfulfilled needs for rehabilitation at 12 months were predicted by strength (SIS) (odds ratio (OR) 7.05) at three months, and associated with hand function (SIS) (OR 4.38) and poor self-rated recovery (SIS) (OR 2.46) at 12 months. Dissatisfaction with care was predicted by SOC (OR 4.18) and participation (SIS) (OR 3.78), and associated with SOC (OR 3.63) and strength (SIS) (OR 3.08). CONCLUSIONS: Thirty-three percent of the participants reported unmet needs for rehabilitation and fourteen percent were dissatisfied with the care received. In order to attend to rehabilitation needs when they arise, rehabilitation services may need to be more flexible in terms of when rehabilitation is provided. Long term services with scheduled re-assessments and with more emphasis on understanding the experiences of both the patients and their social networks might better be able to provide services that attend to patients' needs and aid peoples' reorientation; this would apply particularly to those with poor coping capacity.

Usual clinical practice for early supported discharge after stroke with continued rehabilitation at home : an observational comparative study

Introduction: Based on randomised controlled trials, evidence exists that early supported discharge (ESD) from the hospital with continued rehabilitation at home has beneficial effects after stroke; however, the effects of ESD service in regular clinical practice have not been investigated. The purpose of the current study was to compare ESD service with conventional rehabilitation in terms of patient outcomes, caregiver burden at 3 and 12 months and the use and costs of healthcare during the first year after stroke. Material and methods: This study was a subgroup analysis of a longitudinal observational study of patients who received care in the stroke unit at Karolinska University Hospital in Sweden. Patients who met the inclusion criteria for ESD in previous experimental studies were included. The patients were referred to available rehabilitation services at discharge, and comparisons between those who received ESD service (the ESD group, n = 40) and those who received conventional rehabilitation (the NoESD group, n = 110) were performed with regard to independence in activities of daily living (ADL), the frequency of social activities, life satisfaction, and caregiver burden and the use and costs of healthcare during the first year after stroke. Results: At 3 and 12 months, no differences were observed with regard to patient outcomes; however, ESD was associated with a lower caregiver burden (p = 0.01) at 12 months. The initial length of stay (LOS) at the hospital was 8 days for the ESD group and 15 days for the NoESD group (p = 0.02). The median number of outpatient rehabilitation contacts was 20.5 for the ESD group (81% constituting ESD service) and 3 for the NoESD group (p<0.001). There was no difference between the groups with regard to overall healthcare costs. Conclusions: ESD service in usual clinical practice renders similar health benefits as conventional rehabilitation but a different pattern of resource use and with released capacity in acute stroke care.