760 research outputs found
Chiroptical properties and conformational flexibility of fenoterol and analogues: a combined experimental and theoretical study
No full textFenoterol is a selective β 2 -adrenergic receptor (AR) agonist used in the treatment of asthma, which is
under scrutiny as possible drug against congestive heart failure. Fenoterol is currently used as a racemic
mixture of the (R,R′)- and (S,S′)-enantiomers, whose stereochemistry was previously determined by
electronic circular dichroism (ECD) analysis through the application of a semi-empirical sector rule. [1]
Recently, a series of fenoterol derivatives has been synthesized and tested: [2-3] their absolute
configuration was determined by chemical correlation with synthetic precursors, but no further
stereochemical characterization has been carried out. In addition, stereoselectivity in the binding to β 2 -
AR has been demonstrated, with (R,R′)- and (R,S′)-fenoterol displaying higher affinity compared to
(S,R′)- and (S,S′)-fenoterol, and a tridimensional quantitative structure-activity relationship model (3D-
QSAR) based on comparative molecular field analysis (CoMFA) has been developed to rationalize the
binding of fenoterol derivatives to β 2 -AR. [2-3]
The relationship between chiroptical properties and absolute stereochemistry of fenoterol and its
derivatives has been investigated [4] by experimental ECD analysis and quantum chemical (QC)
calculations using time-dependent density functional theory (TD-DFT). [5-6] The stereoisomers of three
compounds have been considered: fenoterol (1), (4′′-methoxy-1′′-naphthyl)fenoterol (2), and (4′′-methoxy-
1′-desmethyl)fenoterol (3). Due to the high conformational flexibility of the investigated structures and the
consequent large pool of equilibrium conformers, DFT geometry optimizations were carried out using the
resolution of identity (RI) approximation and the B97D functional with empirical dispersion corrections; [7]
TD-DFT calculations were then performed using the PBE0 functional. The accuracy of this protocol in
reproducing the experimental ECD spectra of fenoterol derivatives will be evaluated.
[1] F. Beigi, C. Bertucci, W. Zhu, K. Chakir, I.W. Wainer, R.P. Xiao, D.R. Abernethy, Chirality, 2006, 18, 822-827.
[2] K. Jóźwiak, K. Chakir, M.J. Tanga, I. Berzetei-Gurske, L. Jimenez, J.A. Kozocas, A. Woo, W. Zhu, R.P. Xiao,
D.R. Abernethy, I.W. Wainer, J. Med. Chem., 2007, 50, 2903-2915.
[3] K. Jóźwiak, A.Y.H. Woo, M.J. Tanga, L. Toll, L. Jimenez, J.A. Kozocas, A. Plazinska, R.P. Xiao, I.W. Wainer,
Bioorg. Med. Chem., 2010, 18, 728-736.
[4] ISCRA project IsC08_SCCFPM (ID: HP10CU0YHL) granted by CINECA, Bologna, Italy.
[5] J. Autschbach, Chirality, 2009, 21, E116-E152.
[6] L. Goerigk, H. Kruse, S. Grimme, in: N. Berova, P.L. Polavarapu, K. Nakanishi, R.W. Woody (Eds.),
Comprehensive chrioptical spectroscopy, vol. 1, 2011, Hoboken: Wiley & Sons, pp. 643-673.
[7] S. Grimme, WIREs Comput. Mol. Sci., 2011, 1, 211-228
Higher interleukin-18 and mannose-binding lectin are present in uterine lumen of patients with unexplained infertility.
No full textThe uterine luminal environment was explored with regard to interleukin-18 (IL-18) and mannose-binding lectin (MBL) and the possibility that the procedure of flushing the uterine cavity would optimize the physiological initial pseudo-inflammatory uterine reaction. Uterine flushings were performed among 175 IVF/intracytoplasmic sperm injection (ICSI) patients at the time of oocyte retrieval and the cycles were compared with a control group matched for age, number of previous attempts and type of assisted reproductive procedure (IVF or ICSI) in which no flushing were performed (n = 175). Samples collected were divided into two groups according to the presence/absence of endometrial cells in samples. IL-18 and MBL expressions were explored by enzyme-linked immunosorbent assay. Implantation rates were significantly higher in those patients who underwent the uterine flushing compared with controls (P = 0.04). Luminal concentrations of IL-18 and MBL were higher if endometrial cells were present in flushings, suggesting endometrial origin of the secretion. Both concentrations of MBL and IL-18 were higher in patients with unexplained infertility compared with patients involved in IVF/ICSI for male or tubal infertility (P = 0.005 and 0.02, respectively). The exploration of the endoluminal environment before oocyte retrieval may enhance pregnancy rates and show distinct features in patients with unexplained infertility
Algunos determinantes de la restricción externa en la Argentina
No full textLa década en curso marca la reaparición de un viejo problema endémico de la economía nacional: la restricción externa. En este trabajo se analizan algunos de los principales factores estructurales que concurren a explicar esta dinámica en una economía periférica como la argentina. La indagación se focaliza en las modalidades predominantes de la inserción del país en la división internacional del trabajo (en un escenario signado por la ausencia de cambio estructural en el perfil de especialización vis a vis con los años de hegemonía neoliberal), en los efectos sobre las cuentas externas que se desprenden del notable predominio extranjero en la economía, y en la evolución de la fuga de capitales locales al exterior en una etapa, como la de la posconvertibilidad, signada por varios años de expansión económica inscriptos en un régimen de acumulación que, a diferencia del que lo antecedió, no ha pivotado alrededor de la actividad financiera y ha sentado las bases para la concreción de un proceso de desendeudamiento.Fil: Schorr, Martín. Universidad de Buenos Aires; Argentina. Facultad Latinoamericana de Ciencias Sociales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Martín; ArgentinaFil: Wainer, Andrés Gastón. Universidad Nacional de San Martín. Instituto de Altos Estudios Sociales; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Sociales; Argentin
Aplicaciones de modelos celulares complejos usando N-CD++
No full textEn los últimos años, una gran variedad de sistemas complejos ha tomado un papel protagónico (ej. la computadora conectada una red de computadoras, controladores de tráfico aéreo, plantas industriales, aplicaciones embebidas, etc.). El costo de desarrollo de tales sistemas es crucial para una implementación exitosa, y su complejo análisis ha sido atacado usando simulaciones. El uso de una aproximación con modelos formales puede producir reducciones de costos importantes. A su vez la simulación permite experimentación controlada y compresión de tiempo (una simulación se realiza en mucho menos tiempo que el sistema real que modela). Otra gran ventaja es que su uso no afecta al sistema real, que puede seguir utilizándose (o no existir). El objetivo de este trabajo consiste en la aplicación de paradigmas específicos para la simulación de diversos fenómenos físicos, biológicos, naturales y de comportamiento basados en eventos discretos. Se presentara un conjunto importante de modelos simples y complejos. El trabajo está basado en una herramienta denominada N-CD++ y se ha organizado en siete secciones. Comienza con un resumen breve y objetivos del trabajo. Luego en la segunda sección planteo una introducción a la modelización y simulación de sistemas para luego introducir los formalismos DEVS, los Autómatas Celulares y Cell–DEVS. En la tercera sección se verá un análisis global de la implementación de la herramienta y las extensiones realizadas sobre la misma, junto con el lenguaje de especificación usado para la definición del comportamiento de las celdas del modelo celular. En la cuarta sección se describen los modelos simples y como fueron implementados. Una quinta sección describe modelos complejos y como fueron implementados. En la sexta sección se encuentran las conclusiones. Por ultimo la sección siete detalla la bibliografía utilizada para este trabajo.Fil: Ameghino, Javier. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina
Clase dominante, hegemon??a y modos de acumulaci??n : la reconfiguraci??n de las relaciones de fuerza en el interior de la burgues??a durante la crisis y salida de la convertibilidad, 1998 - 2003
No full textLa salida de la convertibilidad no fue consensuada sino que fue el resultado de las
contradicciones objetivas del propio ???modelo??? y del desenvolvimiento de la lucha de clases en la Argentina. Si bien con la crisis econ??mica iniciada a fines de 1998 se
produjo una creciente activaci??n de las luchas sociales, el eje del enfrentamiento sobre el destino de la pol??tica econ??mica estuvo determinado en lo esencial por los conflictos en el seno de la burgues??a, desnudando el fin de la homogeneidad ideol??gica dentro de la clase dominante. La irrupci??n de la crisis econ??mica dio lugar a una polarizaci??n de las fracciones burguesas en torno a un bloque ???conservador??? que pugnaba por mantener el ???modelo??? y un bloque ???reformista??? que presionaba por introducir cambios que mejorasen la situaci??n del sector transable. La profundizaci??n de la crisis fue dejando cada vez menos espacio para reformas parciales, con lo cual el conflicto termin?? siendo sintetizado por la oposici??n entre los que estaban a favor de mantener el tipo de cambio fijo y los que se inclinaban por una devaluaci??n. La resoluci??n a dicho conflicto dependi??, entre otros factores, de: a) las restricciones objetivas del proceso de acumulaci??n de capital tal como se ven??a desarrollando; b) los l??mites que impuso la resistencia de las clases dominadas y; c) la capacidad de llevar adelante una acci??n hegem??nica por parte de los bandos capitalistas en disputa, aspecto que se abordar?? espec??ficamente en esta investigaci??n. A comienzos de 2002, con el recambio anticipado del gobierno, se impuso una nueva pol??tica econ??mica que tuvo como principales beneficiarios a las fracciones burguesas que formaban parte del bloque ???reformista???. Al respecto, hubo varios factores que incidieron para que ello ocurriera, tales como: la profundizaci??n de la crisis econ??mica y la incapacidad del gobierno de la Alianza de superarla dentro del esquema de convertibilidad, la habilidad de la burgues??a ???reformista??? para consolidar un esquema de alianzas m??s amplio y heterog??neo que las fracciones conservadoras, y la confluencia del reposicionamiento de la burgues??a ???reformista??? con las intenciones
pol??ticas del peronismo, hasta entonces en la oposici??n. La reconfiguraci??n del bloque en el poder determin?? cambios significativos en el modo de acumulaci??n a nivel local a trav??s de una mayor autonom??a relativa del Estado, el desplazamiento del eje econ??mico, la modificaci??n parcial de la vinculaci??n del pa??s con el mercado mundial y una distinta forma de generaci??n y apropiaci??n del excedente. Sin embargo, importantes cuestiones estructurales no sufrieron cambios significativos. The end of the Convertibility Regime was not consensual but was the synthesis of objective contradictions and the development of the class struggle in Argentina. Althought the economic crisis that began in late 1998 intensified social struggles, the
axis of confrontation over the fate of economic policy was essentially determined by
conflict within the bourgeoisie, leading towards the end of ideological homogeneity
within the ruling class. The emergence of the economic crisis led to a polarization of
bourgeois factions around a ???conservative??? side who struggled to maintain the
Convertibility without changes and a ???reformist??? side pushing for changes to improve the situation of the tradable sector.
The deepening of the crisis left less space for partial reforms, which pushed the conflict toward the opposition between those who were in favor of maintaining the fixed
exchange rate and those who were pushing for a devaluation. The resolution to this
conflict was basically dependent on: a) the objective constraints of the process of capital accumulation; b) the limits imposed by the resistance of the dominated classes and; c)the ability to carry out a hegemonic action by each bourgeois side. This latter issue is the main concentration of this research. In early 2002 the new government pursued a new economic policy which had as its primary beneficiaries bourgeois factions that were part of the ???reformist??? side. At this time, there were several factors that explain this result: the deepening economic crisis and the government's inability to overcome it; the ability of the ???reformist??? bourgeoisie to consolidate broader alliances than conservative factions; and the confluence of the ???reformist??? bourgeoisie with the political intentions of Peronism, previously in political opposition. The reconfiguration of the power bloc introduced significant changes in the local accumulation regime through increased relative autonomy of the state, the displacement of the economic axis, the country's new relationship with global markets and a different way of surplus generation and its appropriation. However, major structural issues stayed without significant changes
Reflection of equatorial Kelvin waves at eastern ocean boundaries Part I: hypothetical boundaries
No full textA baroclinic shallow-water model is developed to investigate the effect of the orientation of the eastern ocean boundary on the behavior of equatorial Kelvin waves. The model is formulated in a spherical polar coordinate system and includes dissipation and non-linear terms, effects which have not been previously included in analytical approaches to the problem. Both equatorial and middle latitude response are considered given the large latitudinal extent used in the model. Baroclinic equatorial Kelvin waves of intraseasonal, seasonal and annual periods are introduced into the domain as pulses of finite width. Their subsequent reflection, transmission and dissipation are investigated. It is found that dissipation is very important for the transmission of wave energy along the boundary and for reflections from the boundary. The dissipation was found to be dependent not only on the presence of the coastal Kelvin waves in the domain, but also on the period of these coastal waves. In particular the dissipation increases with wave period. It is also shown that the equatorial ?-plane approximation can allow an anomalous generation of Rossby waves at higher latitudes. Nonlinearities generally have a small effect on the solutions, within the confines of this model
Fraud Detection In Process Aware Systems
No full textIn the last years, some large companies have been involved in scandals related to financial mismanagement, which represented a large financial damage to their stockholders. To recover market confidence, certifications for best practices of governance were developed, and in some cases, harder laws were implemented. Companies adhered to these changes as a response to the market, deploying process aware systems (PAS) and adopting the best practices of governance. However, companies demand a rapid response to strategic changes or changes in business models between partners, which may impose serious drawbacks to the adoption of normative PAS to the competitiveness of these companies. Thus, while companies need flexible PAS, flexibility may compromise security. To re-balance the trade-off between security and flexibility, we present in this work an anomaly detection algorithm for PAS. The identification of anomalous events can help the adoption of flexible PAS without the loss of security properties. Copyright © 2011 Inderscience Enterprises Ltd.52121129Agarwal, D.K., An empirical Bayes approach to detect anomalies in dynamic multidimensional arrays (2005) ICDM, pp. 26-33Agrawal, R., Gunopulos, D., Leymann, F., Mining process models from workflow logs (1998) EDBT '98: Proceedings of the 6th International Conference on Extending Database Technology, (1377), pp. 469-483. , Advances in Database Technology - EDDT'98Bezerra, F., Wainer, J., Towards detecting fraudulent executions in business process aware systems (2007) WfPM 2007 - Workshop on Workflows and Process Management, in Conjunction with SYNASC 2007, , Timisoara, RomaniaBezerra, F., Wainer, J., Um método de detec cão de anomalias em logs de processos de negócios (2007) I Brazilian Workshop on Business Process Management, SBC, in Conjunction with Webmedia 2007, , de Toledo, M. B. F. and Madeira, E. M. Eds.: Gramado, RS, BrazilBezerra, F., Wainer, J., Anomaly detection algorithms in business process logs (2008) 10th International Conference on Enterprise Information Systems, pp. 11-18. , Barcelona, SpainBezerra, F., Wainer, J., Anomaly detection algorithms in logs of process aware systems (2008) SAC '08: Proceedings of the 2008 ACM Symposium on Applied Computing, pp. 951-952. , ACM, New York, NY, USACook, J.E., Wolf, A.L., Discovering models of software processes from event-based data (1998) ACM Transactions on Software Engineering and Methodology, 7 (3), pp. 215-249Cook, J.E., Du, Z., Liu, C., Wolf, A.L., Discovering models of behavior for concurrent workflows (2004) Computers in Industry, 53 (3), pp. 297-319De Medeiros, A.K.A., (2006) Genetic Process Mining, , PhD thesis, Technische Universiteit Eindhoven, Eindhoven, ISBN 978-90-386-0785-6De Medeiros, A.K.A., Van Der Aalst, W.M.P., Weijters, A., Workflow mining: Current status and future directions (2003) On the Move to Meaningful Internet Systems, LNCS, 2888. , Meersman, R., Tari, Z. and Schmidt, D. EdsDe Medeiros, A.K.A., Weijters, A.J.M.M., Van Der Aalst, W.M.P., Genetic process mining: A basic approach and its challenges (2006) Lecture Notes in Computer Science, 3812, pp. 203-215. , ISSN 0302-9743Donoho, S., Early detection of insider trading in option markets (2004) KDD-2004 - Proceedings of the Tenth ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, pp. 420-429. , KDD-2004 - Proceedings of the Tenth ACM SIGKDD International Conference on Knowledge Discovery and Data MiningFawcett, T., (2004) Roc Graphs: Notes and Practical Considerations for ResearchersFawcett, T., Provost, F., Adaptive fraud detection (1997) Data Mining and Knowledge Discovery, 1, pp. 291-316Hammori, M., Herbst, J., Kleiner, N., Interactive workflow mining-requirements, concepts and implementation (2006) Data and Knowledge Engineering, 56 (1), pp. 41-63. , DOI 10.1016/j.datak.2005.02.006, PII S0169023X05000273, Business Process ManagementHerbst, J., Karagiannis, D., Workflow mining with involve (2004) Computers in Industry, 53 (3), pp. 245-264Lee, W., Xiang, D., Information-theoretic measures for anomaly detection (2001) IEEE Symposium on Security and PrivacyMaruster, L., Van Der Aalst, W.M.P., Weijters, T., Van Den Bosch, A., Daelemans, W., Automated discovery of workflow models from hospital data (2001) Proceedings of the 13th Belgium-Netherlands Conference on Artificial Intelligence (BNAIC 2001), pp. 183-190. , Krse, B., Rijke, M., Schreiber, G. and Someren, M. EdsNoble, C.C., Cook, D.J., Graph-based anomaly detection (2003) KDD '03: Proceedings of the Ninth ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, pp. 631-636. , ACM Press, New York, NY, USAPandit, S., Chau, D.H., Wang, S., Faloutsos, C., Netprobe: A fast and scalable system for fraud detection in online auction networks (2007) 16th International World Wide Web Conference, WWW2007, pp. 201-210. , DOI 10.1145/1242572.1242600, 16th International World Wide Web Conference, WWW2007Pinter, S.S., Golani, M., Discovering workflow models from activities' lifespans (2004) Computers in Industry, 53 (3), pp. 283-296Rozinat, A., Van Der Aalst, W.M.P., Conformance checking of processes based on monitoring real behavior (2008) Information Systems, 33 (1), pp. 64-95. , DOI 10.1016/j.is.2007.07.001, PII S030643790700049XRozinat, A., Van Der Aalst, W.M.P., Conformance testing: Measuring the fit and appropriateness of event logs and process models (2005) Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), 3812, pp. 163-176. , Business Process Management Workshops - BPM 2005 International Workshops, BPI, BPD, ENEI, BPRM, WSCOBPM, BPS, Revised Selected PapersRozinat, A., Medeiros, A.A., Günther, C., Weijters, A., Van Der Aalst, W.M.P., Towards an evaluating framework for process mining algorithms (2007) Technical Report, Technische Universiteit Eindhoven, , BETA Research School for Operations Management and LogisticsSabhnani, R., Neill, D., Moore, A., Detecting anomalous patterns in pharmacy retail data (2005) Proceedings of the KDD 2005 Workshop on Data Mining Methods for Anomaly DetectionSchimm, G., Mining exact models of concurrent workflows (2004) Comput. Ind., 53 (3), pp. 265-281Van Der Aalst, W.M.P., De Medeiros, A.K.A., Process mining and security: Detecting anomalous process executions and checking process conformance (2005) Electronic Notes in Theoretical Computer Science, 121 (SPEC. ISS.), pp. 3-21. , DOI 10.1016/j.entcs.2004.10.013, PII S1571066105000228Van Der Aalst, W.M.P., Weijters, A.J.M.M., Process mining: A research agenda (2004) Computers in Industry, 53Van Der Aalst, W.M.P., Dongen, B.F., Herbst, J., Maruster, L., Schimm, G., Weijters, A.J.M.M., Workflow mining: A survey of issues and approaches (2003) Data Knowl. Eng., 47 (2), pp. 237-267Van Der Aalst, W.M.P., Weijters, T., Maruster, L., Workflow mining: Discovering process models from event logs (2004) IEEE Trans. Knowl. Data Eng., 16 (9), pp. 1128-1142Wainer, J., Kim, K., Ellis, C.A., A workflow mining method through model rewriting (2005) Groupware: Design, Implementation, and Use: 11th International Workshop, CRIWG 2005, 3706, pp. 184-191. , Fuks, H., Lukosch, S. and Salgado, A. C. Eds.:, Porto de Galinhas, BrazilYang, W.-S., Hwang, S.-Y., A process-mining framework for the detection of healthcare fraud and abuse (2006) Expert Systems with Applications, 31 (1), pp. 56-6
Reflection of equatorial Kelvin waves at eastern ocean boundaries Part II: Pacific and Atlantic Oceans
No full textThe effect of viscosity, non linearities, incident wave period and realistic eastern coastline geometry on energy fluxes are investigated using a shallow water model with a spatial resolution of 1/4 degree in both meridional and zonal directions. Equatorial and mid-latitude responses are considered. It is found that (1) the influence of the coastline geometry and the incident wave period is more important for the westward energy flux than for the poleward flux, and (2) the effect of the inclination of the eastern ocean boundary on the poleward energy flux, for the Pacific and Atlantic Oceans, decline as the period of the incident wave increases. Furthermore, the model simulations suggest that the poleward energy fluxes from meridional boundaries give plausible results for motions of seasonal and annual periods. For comparatively shorter periods, a realistic coastline geometry has to be included for more accurate results. It is recommended that any numerical model involving the reflection of baroclinic Rossby waves (of intraseasonal, seasonal or annual periods) on the eastern Pacific or Atlantic Oceans, should consider the effect of the coastline geometry in order to improve the accuracy of the results
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