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Sample records for bases moleculares experiencia

  1. OBSERVACIONES PRÁCTICAS EN BASE A LA EXPERIENCIA AUDIOLÓGICA EN IMPLANTE COCLEAR

    Directory of Open Access Journals (Sweden)

    TM. Raquel Levy

    2016-11-01

    En base a nuestra experiencia como centro de referencia a nivel nacional en ésta área, deseamos entregar algunas orientaciones y describir las características más relevantes de los pacientes implantados de acuerdo a su rango etario.

  2. Nanoplatform-based molecular imaging

    National Research Council Canada - National Science Library

    Chen, Xiaoyuan

    2011-01-01

    "Nanoplathform-Based Molecular Imaging provides rationale for using nanoparticle-based probes for molecular imaging, then discusses general strategies for this underutilized, yet promising, technology...

  3. Polypeptides Based Molecular Electronics

    National Research Council Canada - National Science Library

    Lam, Yeng M; Mhaisalkar, Subodh; Li, Lain-Jong; Dravid, Vinayak P; Shekhawat, Gajendra S; Suri, Raman

    2008-01-01

    ... the formation of molecular devices such as transistors, diodes, and sensors. We have designed the peptides, arranged them on substrates using self-assembly, Dip-PEN nanolithography, and also e-beam assisted lithography...

  4. Una experiencia de aprendizaje con etiquetado social || A learning experience based on social tagging

    Directory of Open Access Journals (Sweden)

    Francisco José Santos-Caamaño

    2015-11-01

    Full Text Available Se exponen aquí los resultados de una experiencia educativa mediada con TIC donde jugó un papel relevante el empleo del etiquetado social o conjuntos de etiquetas creadas por múltiples usuarios en espacios web 2.0. Estas sirvieron para enunciar contenidos textuales disponibles en red, y han resultado especialmente útiles para su empleo en el aula en tres estrategias de aprendizaje: en el ordenamiento taxonómico y categorización de contenidos trabajados en clase, en su capacidad de destacar sintéticamente conceptos clave y en la facilitación al alumno de un medio sencillo para la expresión de su subjetividad y actitudes ante los materiales trabajados.

  5. BASES TEÓRICAS DE LA INTERDISCIPLINARIEDAD EN LA ENSEÑANZA. UNA EXPERIENCIA EN LA CARRERA DE DERECHO

    Directory of Open Access Journals (Sweden)

    Yamilet Pérez Clemente

    2013-07-01

    Full Text Available El término interdisciplinariedad se emplea, desde el punto de vista académico, para obtener una visión más integral y completa de una situación de estudio o problema. En el proceso de enseñanza - aprendizaje (PEA el enfoque interdisciplinario, favorece la calidad de la enseñanza, siendo el proceso complejo y dependiendo únicamente de la manera en que docentes y estudiantes asumen sus respectivos papeles. En este trabajo se analiza cuáles constituyen, desde el punto de vista de las autoras, las bases teóricas para el logro de una enseñanza con enfoque interdisciplinario que este proceso establece en la enseñanza del Derecho basada en las experiencias del plan de estudios (D que actualmente se encuentra vigente en la universidad cubana.PALABRAS CLAVE: interdisciplinariedad; carrera de Derecho; calidad de la enseñanzaTHEORETICAL BASE OF THE INTERDISCIPLINARITY IN THE LEARNING-TEACHING PROCESS. AN EXPERIENCE IN THE CAREER OF LAW  ABSTRACTThe term interdisciplinary uses itself, from the point of sight academic, in order to get most out a comprehensive and complete vision of a situation of study or problem. In the process of teaching - learning the interdisciplinary focus, he favors the quality of teaching, being the complex process and depending only the way that the teachers and students assume their respective roles. In this work which ones are analyzed they constitute, from the point of view of the authoresses, the theoretical foundations for the achievement of a teaching with interdisciplinary focus that this process establishes in the teaching of the right once the experiences of the curriculum (D that at present meets in use in college were based on Cuban.KEYWORDS: interdisciplinary; career of Law; quality of the teaching

  6. ELABORACIÓN DE PAPEL INDICADOR A BASE DE EXTRACTOS NATURALES: UNA ALTERNATIVA FUNDAMENTADA EN EXPERIENCIAS DE LABORATORIO PARA EL APRENDIZAJE DEL CONCEPTO DE pH

    OpenAIRE

    Jaime Augusto Casas Mateus; Herbert Javier Castillo Daza; Juan Manuel Noy Hilarión; Adriana Natalia Palomares Parada; Rubi Liliana Rodríguez Valbuena

    2009-01-01

    El siguiente artículo se encuentra enmarcado en experiencias de laboratorio que se orientan desde diagramas de flujo muy sintéticos e ilustrativos, que promueven un acercamiento al concepto estructurante de pH, y su relación con el comportamiento ácido-base y las soluciones buffer. Para la enseñanza de dichos conceptos, se efectuó la elaboración y estandarización de tres tipos de papel indicador de pH, utilizando sustancias naturales, tales como la col lombarda, los pétalos de rosa roja y el ...

  7. Elaboración de papel indicador a base de extractos naturales: una alternativa fundamentada en experiencias de laboratorio para el aprendizaje del concepto de ph

    OpenAIRE

    Casas Mateus, Jaime Augusto; Castillo Daza, Herbert Javier; Noy Hilarión, Juan Manuel; Palomares Parada, Adriana Natalia; Rodríguez Valbuena, Rubi Liliana

    2009-01-01

    El siguiente artículo se encuentra enmarcado en experiencias de laboratorio que se orientan desde diagramas de flujo muy sintéticos e ilustrativos, que promueven un acercamiento al concepto estructurante de pH, y su relación con el comportamiento ácido-base y las soluciones buffer. Para la enseñanza de dichos conceptos, se efectuó la elaboración y estandarización de tres tipos de papel indicador de pH, utilizando sustancias naturales, tales como la col lombarda, los pétalos de ...

  8. [Molecular bases of prion diseases].

    Science.gov (United States)

    Pokrovskiĭ, V I; Kiselev, O I

    1998-01-01

    The paper briefly analyzes the origin of priones and their association with the cellular gene and homologous protein of diseases in man and animals. There is evidence for a direct relationship of the agents that cause spongious encephalitis in the cattle and a new type of Creutzfeldt-Jacob disease in man. The molecular organization of priones and the conformational cellular protein changes underlying the infectious activation of the cell homologue of priones. Emphasis is first laid on the capacity of the cell homologue of priones and their infectiously active derivative to bind to DNA or RNA. In the context of concepts of the priones yeasts an attempt was made to explain the reproduction through the altered control of translation of mRNA that encodes the cellular homologue of priones, which accounts for the duration of the incubation period of the disease. The infections caused by priones are referred to as the so-called slow infections. But in the context of the proposed hypothesis, an infective process in the tissues did not really have some typical signs of infection and resembles accumulation diseases more without the replicative burst typical of infectious processes. The paper gives data on the vital cycle of priones in infected animals and changes in the accumulation of an infective agent. This assesses the currently available diagnostic methods and gives preference to the methods which will be based on the use of monoclonal antibodies that specifically recognize the conformationally altered form of an infectious prione or on the identification of primary oligomeric forms which manifest the onset of amyloidization of the damaged tissues. The main conclusion of the paper is that protein prionization is a common biological phenomenon and the diseases caused by these processes will increase in number in the near future, which makes it necessary to develop diagnostic methods and universal treatments of diseases, such as bacterial infections by using antibiotics.

  9. Bases moleculares de las leucemias agudas

    Directory of Open Access Journals (Sweden)

    G. Martínez Antuña

    2006-04-01

    Full Text Available El gran desarrollo de la biología molecular en los últimos años ha contribuido a un importante avance en los conocimientos relacionados con las bases moleculares de las leucemias agudas (LA. Ademas de profundizar en la biología de estas enfermedades y conocer las bases moleculares, ha renido también gran impacto en mejorar el resultado de los tratamientos y disminuir la toxicidad de las terapias.

  10. Polymerase chain reaction (PCR) based molecular characterization ...

    African Journals Online (AJOL)

    Polymerase chain reaction (PCR) based molecular characterization of popular wheat varieties of Khyber Pukhtunkhwa (KPK) region of Pakistan. ... Molecular markers used in this study show high rate of genetic diversity that can be used to assist a breeding program for the improvement of wheat in KPK-Pakistan. Key words: ...

  11. Progress on RNAi-based molecular medicines

    Directory of Open Access Journals (Sweden)

    Chen J

    2012-07-01

    Full Text Available Jing Chen, Jianping XieInstitute of Modern Biopharmaceuticals, State Key Laboratory Breeding Base of Ministry of Education Eco-Environment of the Three Gorges Reservoir Region, School of Life Sciences, Southwest University, Chongqing, ChinaAbstract: RNA interference (RNAi is a promising strategy to suppress the expression of disease-relevant genes and induce post-transcriptional gene silencing. Their simplicity and stability endow RNAi with great advantages in molecular medicine. Several RNAi-based drugs are in various stages of clinical investigation. This review summarizes the ongoing research endeavors on RNAi in molecular medicine, delivery systems for RNAi-based drugs, and a compendium of RNAi drugs in different stages of clinical development. Of special interest are RNAi-based drug target discovery and validation, delivery systems for RNAi-based drugs, such as nanoparticles, rabies virus protein-based vehicles, and bacteriophages for RNA packaging.Keywords: RNA interference, delivery systems, liposome, nanoparticle, molecular medicines

  12. A Hadoop-based Molecular Docking System

    Science.gov (United States)

    Dong, Yueli; Guo, Quan; Sun, Bin

    2017-10-01

    Molecular docking always faces the challenge of managing tens of TB datasets. It is necessary to improve the efficiency of the storage and docking. We proposed the molecular docking platform based on Hadoop for virtual screening, it provides the preprocessing of ligand datasets and the analysis function of the docking results. A molecular cloud database that supports mass data management is constructed. Through this platform, the docking time is reduced, the data storage is efficient, and the management of the ligand datasets is convenient.

  13. Ultrathin inorganic molecular nanowire based on polyoxometalates

    Science.gov (United States)

    Zhang, Zhenxin; Murayama, Toru; Sadakane, Masahiro; Ariga, Hiroko; Yasuda, Nobuhiro; Sakaguchi, Norihito; Asakura, Kiyotaka; Ueda, Wataru

    2015-01-01

    The development of metal oxide-based molecular wires is important for fundamental research and potential practical applications. However, examples of these materials are rare. Here we report an all-inorganic transition metal oxide molecular wire prepared by disassembly of larger crystals. The wires are comprised of molybdenum(VI) with either tellurium(IV) or selenium(IV): {(NH4)2[XMo6O21]}n (X=tellurium(IV) or selenium(IV)). The ultrathin molecular nanowires with widths of 1.2 nm grow to micrometre-scale crystals and are characterized by single-crystal X-ray analysis, Rietveld analysis, scanning electron microscopy, X-ray photoelectron spectroscopy, ultraviolet–visible spectroscopy, thermal analysis and elemental analysis. The crystals can be disassembled into individual molecular wires through cation exchange and subsequent ultrasound treatment, as visualized by atomic force microscopy and transmission electron microscopy. The ultrathin molecular wire-based material exhibits high activity as an acid catalyst, and the band gap of the molecular wire-based crystal is tunable by heat treatment. PMID:26139011

  14. Gas Sensors Based on Molecular Imprinting Technology.

    Science.gov (United States)

    Zhang, Yumin; Zhang, Jin; Liu, Qingju

    2017-07-04

    Molecular imprinting technology (MIT); often described as a method of designing a material to remember a target molecular structure (template); is a technique for the creation of molecularly imprinted polymers (MIPs) with custom-made binding sites complementary to the target molecules in shape; size and functional groups. MIT has been successfully applied to analyze; separate and detect macromolecular organic compounds. Furthermore; it has been increasingly applied in assays of biological macromolecules. Owing to its unique features of structure specificity; predictability; recognition and universal application; there has been exploration of the possible application of MIPs in the field of highly selective gas sensors. In this present study; we outline the recent advances in gas sensors based on MIT; classify and introduce the existing molecularly imprinted gas sensors; summarize their advantages and disadvantages; and analyze further research directions.

  15. ELABORACIÓN DE PAPEL INDICADOR A BASE DE EXTRACTOS NATURALES: UNA ALTERNATIVA FUNDAMENTADA EN EXPERIENCIAS DE LABORATORIO PARA EL APRENDIZAJE DEL CONCEPTO DE pH

    Directory of Open Access Journals (Sweden)

    Jaime Augusto Casas Mateus

    2009-01-01

    Full Text Available El siguiente artículo se encuentra enmarcado en experiencias de laboratorio que se orientan desde diagramas de flujo muy sintéticos e ilustrativos, que promueven un acercamiento al concepto estructurante de pH, y su relación con el comportamiento ácido-base y las soluciones buffer. Para la enseñanza de dichos conceptos, se efectuó la elaboración y estandarización de tres tipos de papel indicador de pH, utilizando sustancias naturales, tales como la col lombarda, los pétalos de rosa roja y el curry, insumos de fácil consecución y cuyo comportamiento químico permite la consolidación de este tipo de conceptos estructurantes, aspecto que fue evidenciado en su posterior aplicación a una serie de sustancias de uso cotidiano, en diversos rangos de la escala de pH, lograda desde una colección de soluciones amortiguadoras preparadas por los estudiantes.

  16. ELABORACIÓN DE PAPEL INDICADOR A BASE DE EXTRACTOS NATURALES: UNA ALTERNATIVA FUNDAMENTADA EN EXPERIENCIAS DE LABORATORIO PARA EL APRENDIZAJE DEL CONCEPTO DE pH

    Directory of Open Access Journals (Sweden)

    Adriana Natalia Palomares Parada

    2009-04-01

    Full Text Available El siguiente artículo se encuentra enmarcado en experiencias de laboratorio que se orientan desde diagramas de flujo muy sintéticos e ilustrativos, que promueven un acercamiento al concepto estructurante de pH, y su relación con el comportamiento ácido-base y las soluciones buffer. Para la enseñanza de dichos conceptos, se efectuó la elaboración y estandarización de tres tipos de papel indicador de pH, utilizando sustancias naturales, tales como la col lombarda, los pétalos de rosa roja y el curry,insumos de fácil consecución y cuyo comportamiento químico permite la consolidación de este tipo de conceptos estructurantes, aspecto que fue evidenciado en su posterior aplicación a una serie de sustancias de uso cotidiano, en diversos rangos de la escalade pH, lograda desde una colección de soluciones amortiguadoras preparadas por los estudiantes.

  17. Fluorescence based molecular in vivo imaging

    International Nuclear Information System (INIS)

    Ebert, Bernd

    2008-01-01

    Molecular imaging represents a modern research area that allows the in vivo study of molecular biological process kinetics using appropriate probes and visualization methods. This methodology may be defined- apart from the contrast media injection - as non-abrasive. In order to reach an in vivo molecular process imaging as accurate as possible the effects of the used probes on the biological should not be too large. The contrast media as important part of the molecular imaging can significantly contribute to the understanding of molecular processes and to the development of tailored diagnostics and therapy. Since more than 15 years PTB is developing optic imaging systems that may be used for fluorescence based visualization of tissue phantoms, small animal models and the localization of tumors and their predecessors, and for the early recognition of inflammatory processes in clinical trials. Cellular changes occur during many diseases, thus the molecular imaging might be of importance for the early diagnosis of chronic inflammatory diseases. Fluorescent dyes can be used as unspecific or also as specific contrast media, which allow enhanced detection sensitivity

  18. Molecular phylogeny of Ranunculaceae based on internal ...

    African Journals Online (AJOL)

    The botanical family Ranunculaceae contains important medicinal plants. To obtain new evolutionary evidence regarding the systematic classification of Ranunculaceae plants, we used molecular phylogenies to test relationships based on the internal transcribed spacer region. The results of phylogenetic analysis of 92 ...

  19. Molecular phylogeny of Ranunculaceae based on internal ...

    African Journals Online (AJOL)

    STORAGESEVER

    2009-10-19

    Oct 19, 2009 ... The botanical family Ranunculaceae contains important medicinal plants. To obtain new evolutionary evidence regarding the systematic classification of Ranunculaceae plants, we used molecular phylogenies to test relationships based on the internal transcribed spacer region. The results of phylogenetic ...

  20. Environmental Phosphorus Recovery Based on Molecular Bioscavengers

    DEFF Research Database (Denmark)

    Gruber, Mathias Felix

    -scale quantum calculations to macro-scale fluid simulations, are employed to hint at the potential of a recovery technology based on molecular bioscavengers. As a first approach, data mining is used to obtain statistical information about how proteins in nature interact with phosphate groups, thereby revealing...

  1. experiencias en el sistema

    Directory of Open Access Journals (Sweden)

    B. Fernández Manjón

    2005-01-01

    Full Text Available En este trabajo se presenta la experiencia de aplicación e implementación del modelo de objetos educativos en el sistema . Se describe una visión práctica de la aplicación de las tecnologías de marcado tanto en la estructuración de los cursos como en el desarrollo de contenidos que pueden ser adaptados al usuario. En se han seguido las especificaciones de IMS, desarrollándose un soporte completo del empaquetamiento de cursos (content packaging reflejado en un sistema de autoría de cursos y una herramienta de importación. Además se ha particularizado un perfil específico de cursos y de objetos educativos que permiten su adaptación al usuario.

  2. Solo una experiencia

    OpenAIRE

    Chasy Molik, Nataly; Pontificia Universidad Javeriana, Cali

    2013-01-01

    Fue duro para ella conocer el sentimiento del antes y el después de aquella experiencia. Un cuarto oscurecido por la noche en el que a través de una cortina clara se cruzaban pequeños rayos de luz, se exhalaba un olor intenso a húmedo, a tierra, a lluvia. La televisión encendida en frente a sus ojos y ninguno de los concentrados en mirarla. Se escuchaban sus respiraciones intensas y se podía observar el sonido a pleno pulmón de su interior gritando en rebeldía por un beso. Sabían que algo ocu...

  3. Graphene-based nanoprobes for molecular diagnostics.

    Science.gov (United States)

    Chen, Shixing; Li, Fuwu; Fan, Chunhai; Song, Shiping

    2015-10-07

    In recent years, graphene has received widespread attention owing to its extraordinary electrical, chemical, optical, mechanical and structural properties. Lately, considerable interest has been focused on exploring the potential applications of graphene in life sciences, particularly in disease-related molecular diagnostics. In particular, the coupling of functional molecules with graphene as a nanoprobe offers an excellent platform to realize the detection of biomarkers, such as nucleic acids, proteins and other bioactive molecules, with high performance. This article reviews emerging graphene-based nanoprobes in electrical, optical and other assay methods and their application in various strategies of molecular diagnostics. In particular, this review focuses on the construction of graphene-based nanoprobes and their special advantages for the detection of various bioactive molecules. Properties of graphene-based materials and their functionalization are also comprehensively discussed in view of the development of nanoprobes. Finally, future challenges and perspectives of graphene-based nanoprobes are discussed.

  4. Orthonormal Wavelet Bases for Quantum Molecular Dynamics

    International Nuclear Information System (INIS)

    Tymczak, C.; Wang, X.

    1997-01-01

    We report on the use of compactly supported, orthonormal wavelet bases for quantum molecular-dynamics (Car-Parrinello) algorithms. A wavelet selection scheme is developed and tested for prototypical problems, such as the three-dimensional harmonic oscillator, the hydrogen atom, and the local density approximation to atomic and molecular systems. Our method shows systematic convergence with increased grid size, along with improvement on compression rates, thereby yielding an optimal grid for self-consistent electronic structure calculations. copyright 1997 The American Physical Society

  5. A nanoplasmonic switch based on molecular machines

    KAUST Repository

    Zheng, Yue Bing

    2009-06-01

    We aim to develop a molecular-machine-driven nanoplasmonic switch for its use in future nanophotonic integrated circuits (ICs) that have applications in optical communication, information processing, biological and chemical sensing. Experimental data show that an Au nanodisk array, coated with rotaxane molecular machines, switches its localized surface plasmon resonances (LSPR) reversibly when it is exposed to chemical oxidants and reductants. Conversely, bare Au nanodisks and disks coated with mechanically inert control compounds, do not display the same switching behavior. Along with calculations based on time-dependent density functional theory (TDDFT), these observations suggest that the nanoscale movements within surface-bound "molecular machines" can be used as the active components in plasmonic devices. ©2009 IEEE.

  6. Towards the molecular bases of polymerase dynamics

    International Nuclear Information System (INIS)

    Chela Flores, J.

    1991-03-01

    One aspect of the strong relationship that is known to exist between the processes of DNA replication and transcription is manifest in the coupling of the rates of movement of the replication fork (r f ) and RNA polymerase (r t ). We address two issues concerning the largely unexplored area of polymerase dynamics: (i) The validity of an approximate kinematic formula linking r f and r t suggested by experiments in which transcription is initiated in some prokaryotes with the antibiotic streptolydigin, and (ii) What are the molecular bases of the kinematic formula? An analysis of the available data suggests possible molecular bases for polymerase dynamics. In particular, we are led to a hypothesis: In active chromatin r t may depend on the length (λ t ) of the transcript of the primary messenger RNA (pre-mRNA). This new effect is subject to experimental verification. We discuss possible experiments that may be performed in order to test this prediction. (author). Refs, 6 tabs

  7. Bases de datos bibliográficas de Historia: la experiencia del Instituto de Historia del CSIC

    OpenAIRE

    Fernández-Izquierdo, Francisco

    2000-01-01

    «..Entre los resultados del proyecto de investigación "Historia y Nuevas Tecnologías de la Información", desarrollado entre 1996 y 1999 en el Instituto de Historia del CSIC, se ha desarrollado un sistema de publicación de bases de datos bibliográficas en Internet sencillo y orientado al usuario investigador...».

  8. As bases moleculares da hemofilia A

    Directory of Open Access Journals (Sweden)

    Simone Ferreira Pio

    2009-01-01

    Full Text Available As hemofilias são doenças hemorrágicas resultantes da deficiência de fator VIII (hemofilia A ou de fator IX (hemofilia B da coagulação, decorrentes de mutações nos genes que codificam os fatores VIII ou IX, respectivamente. A hemofilia A é mais frequente que a hemofilia B e acomete aproximadamente 1:10.000 nascimentos masculinos. A gravidade e frequência dos episódios hemorrágicos está relacionado ao nível residual de atividade de fator VIII presente no plasma e este relaciona-se ao tipo de mutação associada à doença. A clonagem do gene do fator VIII tornou possível o conhecimento das bases moleculares da hemofilia A, sendo hoje conhecidas mais de 1.000 mutações associadas à doença. O conhecimento das bases moleculares da hemofilia A permite uma melhor compreensão da relação genótipo-fenótipo da doença, tomada de condutas clínicas diferenciadas em casos de mutações associadas a um maior risco de desenvolvimento de inibidor, determinação da condição de portadora de hemofilia em mulheres relacionadas aos pacientes, implementação de programa de aconselhamento genético/orientação familiar e melhor compreensão das relações estruturais-funcionais do gene-proteína. Este artigo propõe revisar as bases moleculares da hemofilia A, os métodos laboratoriais utilizados para a caracterização das mutações e as implicações clínicas envolvidas no diagnóstico molecular da hemofilia A.Hemophilias are bleeding disorders due to deficiency of the blood coagulation factor VIII (hemophilia A or factor IX (hemophilia B, resulting from mutation on the gene coding for factor VIII or factor IX. Hemophilia A is more frequent than hemophilia B and affects 1:10,000 male newborns. The severity and frequency of hemorrhagic episodes is related to residual activity of factor VIII present in the plasma and relates to the type of mutation associated with the disorder. Cloning of the factor VIII gene has enabled researchers to

  9. Advanced molecular devices based on light-driven molecular motors

    NARCIS (Netherlands)

    Chen, Jiawen

    2015-01-01

    Nature has provided a large collection of molecular machines and devices that are among the most amazing nanostructures on this planet. These machines are able to operate complex biological processes which are of great importance in our organisms. Inspired by these natural devices, artificial

  10. El poder del testimonio, experiencias de mujeres

    Directory of Open Access Journals (Sweden)

    Rosana Paula Rodríguez

    2013-09-01

    experiencia singular. Las palabras de las mujeres que relatan experiencias corporales nombran una dimensión fundamental de nuestra experiencia, la de la diferencia sexual produciendo un dislocamiento en la presunta neutralidad de la lengua. Se trata de una reflexión que abre la posibilidad de poner palabras a lo innombrable.

  11. Molecularly Imprinted Polymer/Metal Organic Framework Based Chemical Sensors

    Directory of Open Access Journals (Sweden)

    Zhenzhong Guo

    2016-10-01

    Full Text Available The present review describes recent advances in the concept of molecular imprinting using metal organic frameworks (MOF for development of chemical sensors. Two main strategies regarding the fabrication, performance and applications of recent sensors based on molecularly imprinted polymers associated with MOF are presented: molecularly imprinted MOF films and molecularly imprinted core-shell nanoparticles using MOF as core. The associated transduction modes are also discussed. A brief conclusion and future expectations are described herein.

  12. Experiencias sorprendentes de química con indicadores de pH caseros

    Directory of Open Access Journals (Sweden)

    Heredia Avalos, S.

    2006-01-01

    Full Text Available En este trabajo se describen varias experiencias sencillas relacionadas con las reacciones ácido-base. Todas ellas pueden realizarse con utensilios de cocina y usando sustancias baratas que pueden encontrarse fácilmente en un supermercado, una farmacia o en casa. En concreto, se describe la forma de obtener algunos indicadores de pH a partir de extractos vegetales o de medicamentos. Además, se proponen varias experiencias en las que se hace uso de estos indicadores con el fin de estudiar las reacciones ácido-base. Todas estas experiencias están enfocadas a alumnos de enseñanza secundaria.

  13. Network-Based Models in Molecular Biology

    Science.gov (United States)

    Beyer, Andreas

    Biological systems are characterized by a large number of diverse interactions. Interaction maps have been used to abstract those interactions at all biological scales ranging from food webs at the ecosystem level down to protein interaction networks at the molecular scale.

  14. Terapia fotodinámica (PDT en piel y estética: procedimiento, materiales y método en base a nuestra experiencia Photodinamic therapy in skin and aesthetics: procedure, matherials and method based on our experience

    Directory of Open Access Journals (Sweden)

    S. Mordon

    2012-09-01

    Full Text Available La terapia fotodinámica (PTD es un procedimiento cada vez más utilizado para tratar diversas afecciones dermatológicas y dermatoestéticas. Su aplicación obtiene buenos resultados en casos de carcinoma basocelular, enfermedad de Bowen, queratosis actínica, acné, rosácea y fotoenvejecimiento cutáneo. Los fotosensibilizantes y las fuentes de luz que se pueden utilizar son cada vez más variados, pero aún existe poco consenso en su metodología de aplicación, sistemas de irradiación y dosificaciones. En este artículo describimos los materiales y métodos disponibles en la actualidad y discutimos algunos detalles que, en base a nuestra experiencia, permiten mejorar los resultados. Presentamos también 5 casos clínicos ilustrativos de diferentes patologías.Photo Dynamic Therapy (PTD is an increasingly used technique in Dermatology and Dermocosmetics. PDT has a wide range of medical applications for the treatment of extended cutaneous cancer, offering also very good results in the treatment of basal cell carcinoma, Bowen's disease, actinic keratosis, acne, rosacea and in cutaneous rejuvenation. The sensitizers and light sources used for photoactivation are also more and more varied but there is still no consensus regarding methods and energy dosage. This study describes material and methods which are currently available and discusses a few details, that based on our own experience, can improve results. Five illustrative cases of different conditions are presented.

  15. [Department of the molecular bases of semiotics].

    Science.gov (United States)

    Ternovyĭ, K S

    1995-01-01

    Department of molecular basis of semiotics was organized in 1986. The main task of the department was to work out new approaches in estimation of the state of immune and blood system at the tissue, cell and molecular levels, using biochemical, biophysical and molecular biology techniques. There are several main directions of scientific investigations at the department. Most informational methods were collected in "immunological portrait" for differential diagnostic and complex investigation of the immune system of autoimmune patients. This group of techniques was used to study changes in the immune system of Kievites after the Chernobyl disaster. A decrease of complement and thymic serum activity was detected. Antibodies against nuclear components appeared in 20% of donors. And a higher of circulating immune complex of low molecular weight was observed. Low level of thymic serum activity in blood of autoimmune patients with rheumatoid arthritis, lupus erythematosus, diabetes, herpes and other depends on the appearance of zinc-independent timuline inhibitor less then 2000 D. Another kind of thymic hormone inhibitors was detected in thymectomized adult mice. Its effect disappears when zinc added in blood rather due to competition for lymphocyte surface receptors timuline and its inactive analogue than other mechanism. Therapeutic effect of UV irradiation of patients' blood was shown to be closely connected with the changes in thymic serum activity in respect to stabilization of thymic hormone/inhibitor ratio. The immunochemical techniques were used to detect and investigate tumor-associated chromatin antigens in human and animal tumor cells. Antigens not found in normal tissues were detected when using rabbit antibodies against chromatin of rat hepatocarcinoma and human colon and carcinoma.(ABSTRACT TRUNCATED AT 250 WORDS)

  16. MARCAS DE EXPERIENCIA: MARCANDO LA DIFERENCIA

    Directory of Open Access Journals (Sweden)

    ESTELA FERNÁNDEZ SABIOTE

    2011-01-01

    Full Text Available Actualmente, la utilización de la marca como estrategia de diferenciación de la oferta parece adoptar una dimensión experiencial no tenida en cuenta hasta el momento en la literatura académica. El objetivo del presente trabajo es demostrar el interés que tiene para una empresa poseer una marca experiencial. De este modo, sobre la base del trabajo de Brakus, Schmitt y Zarantonello (2009, se adapta la escala desarrollada por estos autores a un contexto de consumo y marcas españolas. Para ello se recogieron, a través de un cuestionario, 278 observaciones de quince marcas pertenecientes a once categorías de producto. Los resultados muestran efectos positivos de la experiencia de marca sobre el capital de marca, la comunicación boca-oreja y la identificación marca-consumidor.

  17. Marcas de experiencia: marcando la diferencia1

    Directory of Open Access Journals (Sweden)

    Estela Fernández Sabiote, Ph.D.

    2011-09-01

    Full Text Available Actualmente, la utilización de la marca como estrategia de diferenciación de la oferta parece adoptar una dimensión experiencial no tenida en cuenta hasta el momento en la literatura académica. El objetivo del presente trabajo es demostrar el interés que tiene para una empresa poseer una marca experiencial. De este modo, sobre la base del trabajo de Brakus, Schmitt y Zarantonello (2009, se adapta la escala desarrollada por estos autores a un contexto de consumo y marcas españolas. Para ello se recogieron, a través de un cuestionario, 278 observaciones de quince marcas pertenecientes a once categorías de producto. Los resultados muestran efectos positivos de la experiencia de marca sobre el capital de marca, la comunicación boca-oreja y la identificación marca - consumidor.

  18. Determinants of molecular marker based classification of rice (Oryza ...

    African Journals Online (AJOL)

    mr devi singh

    2015-01-07

    Jan 7, 2015 ... The present communication is aimed to find out determinants of molecular marker based classification of rice (Oryza sativa L) germplasm using the available data from an experiment conducted for development of molecular fingerprints of diverse varieties of Basmati and non Basmati rice adapted to.

  19. Molecular recognition in poly(epsilon-caprolactone)-based thermoplastic elastomers

    NARCIS (Netherlands)

    Wisse, Eva; Spiering, A. J. H.; van Leeuwen, Ellen N. M.; Renken, Raymond A. E.; Dankers, Patricia Y. W.; Brouwer, Linda A.; van Luyn, Marja J. A.; Harmsen, Martin C.; Sommerdijk, Nico A. J. M.; Meijer, E. W.

    2006-01-01

    The molecular recognition properties of the hydrogen bonding segments in biodegradable thermoplastic elastomers were explored, aiming at the further functionalization of these potentially interesting biomaterials. A poly(epsilon-caprolactone)-based poly(urea) 2 was synthesized and characterized in

  20. Controlling charge current through a DNA based molecular transistor

    Energy Technology Data Exchange (ETDEWEB)

    Behnia, S., E-mail: s.behnia@sci.uut.ac.ir; Fathizadeh, S.; Ziaei, J.

    2017-01-05

    Molecular electronics is complementary to silicon-based electronics and may induce electronic functions which are difficult to obtain with conventional technology. We have considered a DNA based molecular transistor and study its transport properties. The appropriate DNA sequence as a central chain in molecular transistor and the functional interval for applied voltages is obtained. I–V characteristic diagram shows the rectifier behavior as well as the negative differential resistance phenomenon of DNA transistor. We have observed the nearly periodic behavior in the current flowing through DNA. It is reported that there is a critical gate voltage for each applied bias which above it, the electrical current is always positive. - Highlights: • Modeling a DNA based molecular transistor and studying its transport properties. • Choosing the appropriate DNA sequence using the quantum chaos tools. • Choosing the functional interval for voltages via the inverse participation ratio tool. • Detecting the rectifier and negative differential resistance behavior of DNA.

  1. Bibliographic data base on atomic and molecular data

    International Nuclear Information System (INIS)

    Itikawa, Yukikazu.

    1983-03-01

    A comparative study is made on three bibliographic data bases: INSPEC, ORNL - AMPIC, GAPHYOR. An on - line retrieval is carried out for searching a number of specific atomic and molecular data. Characteristics of each data base are clarified and suggestions are given for use of those data bases. (author)

  2. Optimal separable bases and molecular collisions

    International Nuclear Information System (INIS)

    Poirier, L.W.

    1997-12-01

    A new methodology is proposed for the efficient determination of Green's functions and eigenstates for quantum systems of two or more dimensions. For a given Hamiltonian, the best possible separable approximation is obtained from the set of all Hilbert space operators. It is shown that this determination itself, as well as the solution of the resultant approximation, are problems of reduced dimensionality for most systems of physical interest. Moreover, the approximate eigenstates constitute the optimal separable basis, in the sense of self-consistent field theory. These distorted waves give rise to a Born series with optimized convergence properties. Analytical results are presented for an application of the method to the two-dimensional shifted harmonic oscillator system. The primary interest however, is quantum reactive scattering in molecular systems. For numerical calculations, the use of distorted waves corresponds to numerical preconditioning. The new methodology therefore gives rise to an optimized preconditioning scheme for the efficient calculation of reactive and inelastic scattering amplitudes, especially at intermediate energies. This scheme is particularly suited to discrete variable representations (DVR's) and iterative sparse matrix methods commonly employed in such calculations. State to state and cumulative reactive scattering results obtained via the optimized preconditioner are presented for the two-dimensional collinear H + H 2 → H 2 + H system. Computational time and memory requirements for this system are drastically reduced in comparison with other methods, and results are obtained for previously prohibitive energy regimes

  3. Unidirectional Light-Driven Molecular Motors Based on Overcrowded Alkenes

    NARCIS (Netherlands)

    Cnossen, Arjen; Browne, Wesley R.; Feringa, Ben L.; Credi, Alberto; Silvi, Serena; Venturi, Margherita

    2014-01-01

    Over the last two decades, interest in nanotechnology has led to the design and synthesis of a toolbox of nanoscale versions of macroscopic devices and components. In molecular nanotechnology, linear motors based on rotaxanes and rotary motors based on overcrowded alkenes are particularly promising

  4. Progress in molecular-based management of differentiated thyroid cancer

    Science.gov (United States)

    Xing, Mingzhao; Haugen, Bryan R; Schlumberger, Martin

    2014-01-01

    Substantial developments have occurred in the past 5–10 years in clinical translational research of thyroid cancer. Diagnostic molecular markers, such as RET-PTC, RAS, and BRAFV600E mutations; galectin 3; and a new gene expression classifier, are outstanding examples that have improved diagnosis of thyroid nodules. BRAF mutation is a prognostic genetic marker that has improved risk stratification and hence tailored management of patients with thyroid cancer, including those with conventionally low risks. Novel molecular-targeted treatments hold great promise for radioiodine-refractory and surgically inoperable thyroid cancers as shown in clinical trials; such treatments are likely to become a component of the standard treatment regimen for patients with thyroid cancer in the near future. These novel molecular-based management strategies for thyroid nodules and thyroid cancer are the most exciting developments in this unprecedented era of molecular thyroid-cancer medicine. PMID:23668556

  5. Histological skin morphology enhancement base on molecular hyperspectral imaging technology.

    Science.gov (United States)

    Li, Q; Sun, Z; Wang, Y; Liu, H; Guo, F; Zhu, J

    2014-08-01

    Most traditional skin histological analysis methods are based on the light microscopy images, which can only provide limited information and low contrast results for pathology evaluation. Molecular hyperspectral imaging technology can provide both spatial and spectral information of skin sections, which is a new method for histological skin analysis. The molecular hyperspectral imaging system was developed by coupling an acousto-optic tunable filters adapter to microscopy and the molecular hyperspectral images were analyzed by home-written software with image processing algorithms. Then, the histological structures in skin sections were investigated in several locations to evaluate the potential application of the molecular hyperspectral imaging technique to dermatology. Molecular hyperspectral images of skin sections were obtained. Single-band images, false color images, virtual 3D surface view images, and color-coded spectral clustering results were produced to highlight the skin structures for histological evaluation. Unlike traditional histological analysis with light microscopy, the molecular hyperspectral imaging technology can enhance the visualization of skin structures using their spectral signatures and their gray values. This technology has potential for the diagnosis and histopathologic characterization of different kind of skin cells. © 2013 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  6. La experiencia turística: ¿una experiencia de los ámbitos de experiencia turística ?

    OpenAIRE

    Vergopoulos, Hécate

    2017-01-01

    Este artículo pretende llevar a cabo una revisión de la literatura crítica de las recientes obras colectivas relacionadas con el concepto de experiencia turística (Sharpley et Stone, 2012; Filep et Pearce, 2013; Prebensen, Chen et Uysal, 2014; Decroly, 2015). En torno a cuatro preguntas (¿qué es lo que no es experiencia en el turismo o no hace experiencia en el turismo?, ¿para qué sirve la experiencia turística? ¿qué es una experiencia turística frustrada? ¿y pueden existir formas de experien...

  7. Fullerene-based Anchoring Groups for Molecular Electronics

    DEFF Research Database (Denmark)

    Martin, Christian A.; Ding, Dapeng; Sørensen, Jakob Kryger

    2008-01-01

    We present results on a new fullerene-based anchoring group for molecular electronics. Using lithographic mechanically controllable break junctions in vacuum we have determined the conductance and stability of single-molecule junctions of 1,4-bis(fullero[c]pyrrolidin-1-yl)benzene. The compound can...

  8. Molecularly Imprinted Polymer-Carbon Nanotube based Cotinine sensor

    NARCIS (Netherlands)

    Abbas, Yawar; Bomer, Johan G.; Brusse-Keizer, M.G.J.; Movig, K; van der Valk, P.D.L.P.M.; Pieterse, Marcel E.; Segerink, Loes Irene; Olthuis, Wouter; van den Berg, Albert

    2016-01-01

    A cotinine sensor based on the dc resistance of a polymer composite films is presented. The composite film comprises a cotinine selective molecularly imprinted polymer and carbon nanotube particles. This polymer film is deposited over a gold interdigitated electrode array to measure its electrical

  9. Molecular Recognition: Detection of Colorless Compounds Based on Color Change

    Science.gov (United States)

    Khalafi, Lida; Kashani, Samira; Karimi, Javad

    2016-01-01

    A laboratory experiment is described in which students measure the amount of cetirizine in allergy-treatment tablets based on molecular recognition. The basis of recognition is competition of cetirizine with phenolphthalein to form an inclusion complex with ß-cyclodextrin. Phenolphthalein is pinkish under basic condition, whereas it's complex form…

  10. Transforming bases to bytes: Molecular computing with DNA

    Indian Academy of Sciences (India)

    Despite the popular image of silicon-based computers for computation, an embryonic field of mole- cular computation is emerging, where molecules in solution perform computational operations. DNA, which is known to store biological information, is being used as a substrate for molecular computation. In this review, we ...

  11. Intelligent DNA-based molecular diagnostics using linked genetic markers

    Energy Technology Data Exchange (ETDEWEB)

    Pathak, D.K.; Perlin, M.W.; Hoffman, E.P.

    1994-12-31

    This paper describes a knowledge-based system for molecular diagnostics, and its application to fully automated diagnosis of X-linked genetic disorders. Molecular diagnostic information is used in clinical practice for determining genetic risks, such as carrier determination and prenatal diagnosis. Initially, blood samples are obtained from related individuals, and PCR amplification is performed. Linkage-based molecular diagnosis then entails three data analysis steps. First, for every individual, the alleles (i.e., DNA composition) are determined at specified chromosomal locations. Second, the flow of genetic material among the individuals is established. Third, the probability that a given individual is either a carrier of the disease or affected by the disease is determined. The current practice is to perform each of these three steps manually, which is costly, time consuming, labor-intensive, and error-prone. As such, the knowledge-intensive data analysis and interpretation supersede the actual experimentation effort as the major bottleneck in molecular diagnostics. By examining the human problem solving for the task, we have designed and implemented a prototype knowledge-based system capable of fully automating linkage-based molecular diagnostics in X-linked genetic disorders, including Duchenne Muscular Dystrophy (DMD). Our system uses knowledge-based interpretation of gel electrophoresis images to determine individual DNA marker labels, a constraint satisfaction search for consistent genetic flow among individuals, and a blackboard-style problem solver for risk assessment. We describe the system`s successful diagnosis of DMD carrier and affected individuals from raw clinical data.

  12. Molecular Bases of Enantioselectivity of Haloalkane Dehalogenase DbjA

    Science.gov (United States)

    Sato, Yukari; Natsume, Ryo; Prokop, Zbynek; Brezovsky, Jan; Chaloupkova, Radka; Damborsky, Jiri; Nagata, Yuji; Senda, Toshiya

    Enzymes are widely used for the synthesis of pharmaceuticals, agrochemicals, and food additives because they can catalyze high enantioselective transformations. In order to construct selective enzymes by protein engineering, it is important to understand the molecular basis of enzyme-substrate interactions that contribute to enantioselectivity. The haloalkane dehalogenase DbjA showed high enantioselectivity for two racemic mixtures: α-bromoesters and β-bromoalkanes. Thermodynamic analysis, protein crystallography, and computer simulations indicated that DbjA carries two bases for the enantiodiscrimination of each racemic mixture. This study helps us understand the molecular basis of the enantioselectivity and opens up new possibilities for constructing enantiospecific biocatalysts through protein engineering.

  13. Chemical sensors based on molecularly modified metallic nanoparticles

    International Nuclear Information System (INIS)

    Haick, Hossam

    2007-01-01

    This paper presents a concise, although admittedly non-exhaustive, didactic review of some of the main concepts and approaches related to the use of molecularly modified metal nanoparticles in or as chemical sensors. This paper attempts to pull together different views and terminologies used in sensors based on molecularly modified metal nanoparticles, including those established upon electrochemical, optical, surface Plasmon resonance, piezoelectric and electrical transduction approaches. Finally, this paper discusses briefly the main advantages and disadvantages of each of the presented class of sensors. (review article)

  14. Accelerating convergence of molecular dynamics-based structural relaxation

    DEFF Research Database (Denmark)

    Christensen, Asbjørn

    2005-01-01

    We describe strategies to accelerate the terminal stage of molecular dynamics (MD)based relaxation algorithms, where a large fraction of the computational resources are used. First, we analyze the qualitative and quantitative behavior of the QuickMin family of MD relaxation algorithms and explore...... the influence of spectral properties and dimensionality of the molecular system on the algorithm efficiency. We test two algorithms, the MinMax and Lanczos, for spectral estimation from an MD trajectory, and use this to derive a practical scheme of time step adaptation in MD relaxation algorithms to improve...

  15. Bio-Mimetic Sensors Based on Molecularly Imprinted Membranes

    Directory of Open Access Journals (Sweden)

    Catia Algieri

    2014-07-01

    Full Text Available An important challenge for scientific research is the production of artificial systems able to mimic the recognition mechanisms occurring at the molecular level in living systems. A valid contribution in this direction resulted from the development of molecular imprinting. By means of this technology, selective molecular recognition sites are introduced in a polymer, thus conferring it bio-mimetic properties. The potential applications of these systems include affinity separations, medical diagnostics, drug delivery, catalysis, etc. Recently, bio-sensing systems using molecularly imprinted membranes, a special form of imprinted polymers, have received the attention of scientists in various fields. In these systems imprinted membranes are used as bio-mimetic recognition elements which are integrated with a transducer component. The direct and rapid determination of an interaction between the recognition element and the target analyte (template was an encouraging factor for the development of such systems as alternatives to traditional bio-assay methods. Due to their high stability, sensitivity and specificity, bio-mimetic sensors-based membranes are used for environmental, food, and clinical uses. This review deals with the development of molecularly imprinted polymers and their different preparation methods. Referring to the last decades, the application of these membranes as bio-mimetic sensor devices will be also reported.

  16. Bio-Mimetic Sensors Based on Molecularly Imprinted Membranes

    Science.gov (United States)

    Algieri, Catia; Drioli, Enrico; Guzzo, Laura; Donato, Laura

    2014-01-01

    An important challenge for scientific research is the production of artificial systems able to mimic the recognition mechanisms occurring at the molecular level in living systems. A valid contribution in this direction resulted from the development of molecular imprinting. By means of this technology, selective molecular recognition sites are introduced in a polymer, thus conferring it bio-mimetic properties. The potential applications of these systems include affinity separations, medical diagnostics, drug delivery, catalysis, etc. Recently, bio-sensing systems using molecularly imprinted membranes, a special form of imprinted polymers, have received the attention of scientists in various fields. In these systems imprinted membranes are used as bio-mimetic recognition elements which are integrated with a transducer component. The direct and rapid determination of an interaction between the recognition element and the target analyte (template) was an encouraging factor for the development of such systems as alternatives to traditional bio-assay methods. Due to their high stability, sensitivity and specificity, bio-mimetic sensors-based membranes are used for environmental, food, and clinical uses. This review deals with the development of molecularly imprinted polymers and their different preparation methods. Referring to the last decades, the application of these membranes as bio-mimetic sensor devices will be also reported. PMID:25196110

  17. Una experiencia del atletismo en Cantabria

    OpenAIRE

    Castillo Saornil, Santos

    2017-01-01

    Tesina titulada "Una experiencia del atletismo en Cantabria" del autor Santos Castillo Saornil y dirigida por el profesor Jesús Patricio Durán Piqueras. Instituto Nacional de Educación Física, curso 1983-1984. Consta de los siguientes capítulos: enseñanza del atletismo, iniciación al atletismo, la lección de iniciación al atletismo, iniciación a las carreras, experiencias personales, conclusiones y bibliografía.

  18. La experiencia regulatoria en Perú

    OpenAIRE

    Fernández-Baca, Jorge

    1998-01-01

    En este artículo se analiza la experiencia regulatoria en Perú desde 1993, año en que se inicia una etapa de reformas estructurales encaminadas a consolidar el proceso de ajuste y liberalización de la economía. Se pone especial énfasis en el caso del Instituto para la Defensa de la Competencia y Protección de la Propiedad Intelectual (Indecopi), ente regulatorio que ha acumulado mayor experiencia en la resolución de conflictos y en la aplicación de sanciones. This article examines the Peru...

  19. La experiencia de paro La experiencia de paro

    Directory of Open Access Journals (Sweden)

    Enric Sanchis

    2003-01-01

    las implicaciones del paro en contextos caracterizadas por la presencia o ausencia de dispositivos de protección social. Se concluye que los consecuencias no económicas del paro actual pueden ser tan graves como lo fueron durante la Gran Depresión. Dada la relevancia que algunos economistas atribuyen a los sistemas de protección del desempleo en la explicación del nivel y duración del paro europeo, en la segunda porte se analiza la teoría de la búsqueda de empleo y sus implicaciones para la política de mercado de trabajo a la luz de la literatura sobre la experiencia de paro. Se concluye que los recortes en los dispositivos de protección tienen, en el mejor de los casos, efectos positivos muy limitados sobre el paro y que podrían verse contrarrestados por efectos de signo contrario sobre las condiciones de trabajo, localidad de vida de los parados y el grado de cohesión social. En una situación coma la española habría que dar prioridad a las políticas activas de empleo, al tratamiento personalizado de los parados y a la persecución del fraude empresarial a la Seguridad Social

  20. Una experiencia carismática de base durante la dictadura militar: Comunidad “Dios con Nosotros”, 1973-1983.

    Directory of Open Access Journals (Sweden)

    Fabián Bustamante Olguín

    2009-10-01

    Full Text Available This article aims to include central, from the field of historiography, the experience of a base community catholic charismatic during the military dictatorship in the neighborhood Manuel Rodriguez now in the district of Lo Prado, between the years 1973 to 1983, plus how to search this small based community charismatic church confronted the dictatorship through a new kind of coexistence that divided the residents of Villa Manuel Rodriguez between periods.For the foregoing is considered essentially the following aspects: first, the importance the importance of the Base Ecclesial Communities (CEBs as a reconstruction of the social fabric to the repression of the early years of military dictatorship and Second, recognizing the heterogeneity of the CEBs primarily because of the totalizing that several studies have uttered these communities by emphasizing the character of political demands, ignoring in this way, their internal dynamics and realities.Based on these considerations, the hypothesis states that the "Dios con Nosotros” to rebuild the social fabric of this new population by religious practice, coupled with people of different political tendencies in a peaceful manner.

  1. La experiencia del curso "bases romanistas del derecho civil" en la facultad de derecho de la Pontificia Universidad Católica del Perú

    Directory of Open Access Journals (Sweden)

    Marcial Rubio Correa

    1986-12-01

    Full Text Available Esta ponencia se inscribe dentro del tema de enseñanza del Derecho que, de acuerdo a las bases establecidas para el V Congreso Latinoamericano de Derecho Romano, es parte de sus trabajos. Es una propuesta que no pretende sustituir, sino antes bien complementar, al curso tradicional de Derecho Romano que se ha dictado desde tiempo atrás.

  2. La experiencia del curso "bases romanistas del derecho civil" en la facultad de derecho de la Pontificia Universidad Católica del Perú

    OpenAIRE

    Rubio Correa, Marcial

    2013-01-01

    Esta ponencia se inscribe dentro del tema de enseñanza del Derecho que, de acuerdo a las bases establecidas para el V Congreso Latinoamericano de Derecho Romano, es parte de sus trabajos. Es una propuesta que no pretende sustituir, sino antes bien complementar, al curso tradicional de Derecho Romano que se ha dictado desde tiempo atrás.

  3. Forcefields based molecular modeling on the mechanical and physical properties of emeraldine base polyaniline

    NARCIS (Netherlands)

    Chen, X.; Yuan, C.A.; Wong, K.Y.; Zhang, G.Q.

    2010-01-01

    Molecular dynamics (MD) and molecular mechanical (MM) analysis are carried out to provide reliable and accurate model for emeraldine base polyaniline. This study validate the forcefields and model with the physical and mechanical properties of the polyaniline. The temperature effects on non-bond

  4. Experiencia del dolor torácico en la mujer con infarto del miocardio

    Directory of Open Access Journals (Sweden)

    EILLEN MARYIBE MILLÁN

    2009-12-01

    Full Text Available Se presentan los resultados de la investigación " La experiencia del dolor torácico en la mujer con infarto agudo del miocardio" . Es un estudio cualitativo fenomenológico, que indagó sobre la experiencia del dolor torácico de la mujer que ha sufrido un infarto agudo del miocardio. Se realizó con nueve mujeres cuyo promedio de edad era de 52 años, en su mayoría amas de casa, entrevistadas personalmente por la investigadora. Se utilizó el sistema de entrevista a profundidad, siendo la base fundamental del estudio las narraciones de las experiencias ante el fenómeno de interés. El estudio permitió identificar los elementos constitutivos de la experiencia de dolor torácico en la mujer durante el infarto, descritos bajo la perspectiva personal de cada entrevistada. Los resultados de la experiencia del dolor permiten señalar que es compleja, atemorizante, con matices dados por las situaciones y vivencias previas, y se acompaña de sentimientos de temor ante la posibilidad de morir, que comprometen los ámbitos físicos, psicológicos y emocionales de la vida de la mujer.

  5. Organization of a radioisotope based molecular biology laboratory

    International Nuclear Information System (INIS)

    2006-12-01

    Polymerase chain reaction (PCR) has revolutionized the application of molecular techniques to medicine. Together with other molecular biology techniques it is being increasingly applied to human health for identifying prognostic markers and drug resistant profiles, developing diagnostic tests and genotyping systems and for treatment follow-up of certain diseases in developed countries. Developing Member States have expressed their need to also benefit from the dissemination of molecular advances. The use of radioisotopes, as a step in the detection process or for increased sensitivity and specificity is well established, making it ideally suitable for technology transfer. Many molecular based projects using isotopes for detecting and studying micro organisms, hereditary and neoplastic diseases are received for approval every year. In keeping with the IAEA's programme, several training activities and seminars have been organized to enhance the capabilities of developing Member States to employ in vitro nuclear medicine technologies for managing their important health problems and for undertaking related basic and clinical research. The background material for this publication was collected at training activities and from feedback received from participants at research and coordination meetings. In addition, a consultants' meeting was held in June 2004 to compile the first draft of this report. Previous IAEA TECDOCS, namely IAEA-TECDOC-748 and IAEA-TECDOC-1001, focused on molecular techniques and their application to medicine while the present publication provides information on organization of the laboratory, quality assurance and radio-safety. The technology has specific requirements of the way the laboratory is organized (e.g. for avoiding contamination and false positives in PCR) and of quality assurance in order to provide accurate information to decision makers. In addition while users of the technology accept the scientific rationale of using radio

  6. La experiencia brasileña

    OpenAIRE

    Barbosa, Phidias

    2011-01-01

    16 transparencias.-- Presentado en: Tercer Seminario internacional TECMERIN "Televisión digital terrestre: confrontando las experiencias brasileña y española", celebrado del 18 al 20 de enero de 2011 en la Universidad Carlos III de Madrid

  7. Aprender a innovar: una experiencia on line

    Directory of Open Access Journals (Sweden)

    Joaquín MORENO MARCHAL

    2014-11-01

    Full Text Available La creatividad y la innovación se han convertido en recursos clave en la denominada sociedad del conocimiento, que bien podría ser también llamada sociedad de la innovación. Pero innovar es una actividad compleja, que integra la aplicación de múltiples capacidades, el pensamiento divergente y convergente, la gestión de equipos humanos, la comunicación. Ahora bien, a innovar se puede, y se debe, aprender. Aprender a innovar es un reto y también una obligación para el conjunto del sistema educativo en todos sus niveles. Partiendo de estas consideraciones este trabajo expone una experiencia de aprendizaje de la creatividad y de la innovación a través de un curso totalmente on line basado en la plataforma MOODLE, en el marco del Programa de Formación Permanente de la Universidad de Cádiz. Se presenta un modelo del proceso de innovación, denominado CREALAB, de elaboración propia. Este modelo se ha utilizado como base del proceso de aprendizaje de la creatividad y de la innovación y en el diseño del curso, está organizado en torno a actividades y tiene un carácter iterativo y realimentado. Se presentan además el conjunto del diseño metodológico y los resultados obtenidos en las dos ediciones celebradas hasta el momento. El diseño del curso totalmente on line y los resultados alcanzados permiten estimar un alto potencial de aplicación, tanto a nivel personal como a nivel organizacional.

  8. Molecular polarization potential maps of the nucleic acid bases

    International Nuclear Information System (INIS)

    Alkorta, I.; Perez, J.J.

    1996-01-01

    Ab initio calculations at the SCF level were carried out to compute the polarization potential map NM of the nucleic acid bases: cytosine, thymine, uracil, adedine, and guanine. For this purpose, the Dunning's 9s5p basis set contracted to a split-valence, was selected to perform the calculations. The molecular polarization potential (MPP) at each point was evaluated by the difference between the interaction energy of the molecule with a unit point charge and the molecular electrostatic potential (MEP) at that point. MEPS and MPPS for the different molecules were computed with a density of 5 points/Angstrom 2 on the van der Waals surface of each molecule, defined using the van der Waals radii. Due to the symmetry of the molecules, only half the points were computed. The total number of points calculated was 558 for cytosine, 621 for thymine, 526 for uracil, 666 for adenine, and 699 for guanine. The results of these calculations are analyzed in terms of their implications on the molecular interactions between pairs of nucleic acid bases. 23 refs., 5 figs., 1 tab

  9. Los saberes del arte. LA experiencia estética en Nietzsche

    Directory of Open Access Journals (Sweden)

    Luis Eduardo Gama

    2008-01-01

    sobre el arte pueda tener al interior de la esfera estética misma: ¿qué es lo específico del arte frente a otras esferas de la acción humana? ¿En qué consiste propiamente la experiencia estética? ¿Qué resulta para el individuo y para la cultura del encuentro con el fenómeno del arte? El presente artículo constituye un primer intento de responder estas cuestiones. Su base de análisis se concentra en El nacimiento de la tragedia, y en menor medida en la fisiología del arte del Crepúsculo de los ídolos. La tesis central que se defiende es que la experiencia estética para Nietzsche es esencialmente una experiencia de conocimiento, de un tipo de saber que da acceso a la verdad.

  10. Experiencia, pragmatismo y líneas de actuación comunes, bases del nuevo modelo de desarrollo rural del País Vasco

    Directory of Open Access Journals (Sweden)

    Alberdi Collantes, Juan Cruz

    2010-07-01

    Full Text Available In 1998 the Basque Country starts up a model of rural development based on the collaboration between local and regional administrations and to limit the dependency of the Europe communitarian subventions. With the beginning of the renovation of the local development plans a reflection based on the committed errors. Methodological systems there are propose prioritizing inductive, feasible and practical expositions, and a functional model to pass to the local level from the regional level. As result we obtain an interesting proposal of development to in a while consider in which many Communities have to reorganize their networks of rural development before the announced reduction of communitarian contributions.

    En el año 1998 el País Vasco pone en marcha un modelo de desarrollo rural fundamentado en la colaboración entre administraciones locales y regionales frente a la dependencia de las subvenciones comunitarias. Con objeto de la necesaria renovación de los Planes Comarcales se produce una reflexión sobre los errores cometidos y se plantean diferentes alternativas que quedan recogidas en unas propuestas metodológicas que van a primar planteamientos inductivos, prácticos y ejecutables y un modo de funcionar que permite llegar con facilidad de la propuesta local a la puesta en común regional. Como resultado obtenemos una interesante propuesta de desarrollo, a tener en cuenta, en un momento en el que muchas Comunidades Autónomas han de reorganizar sus redes de desarrollo rural ante la anunciada reducción de aportaciones comunitarias. [fr] Durant l’année 1998 le Pays Basque met en marche un modèle de développement rural fondé la collaboration entre des administrations locales et régionales face à la dépendance des subventions communautaires. Dans le but de la rénovation nécessaire des Plans Régionaux se produit une réflexion sur les erreurs commises et on pose différentes alternatives qui sont reprises dans des

  11. Aprendizaje basado en la resolución de problemas: una experiencia práctica Problem-based-solving learning: a practical experience

    Directory of Open Access Journals (Sweden)

    E. González-López

    2010-03-01

    Full Text Available El aprendizaje basado en la resolución de problemas incorpora herramientas metodológicas capaces de facilitar la consecución de los objetivos propuestos para la formación de los futuros médicos dentro del marco de la docencia universitaria en el Espacio Europeo de Educación Superior. Promueve una formación más activa, flexible y práctica, que concede mayor protagonismo al trabajo personal tutorizado (aprendizaje autodirigido, en detrimento de las clásicas clases teóricas, eminentemente expositivas, en las que el papel del estudiante es, en general, más pasivo. La Unidad de Medicina de Familia de la Universidad Autónoma de Madrid incorporó el aprendizaje basado en la resolución de problemas en el desarrollo de la asignatura optativa 'Atención Primaria y Medicina de Familia', ofertada como optativa a los alumnos de segundo ciclo de licenciatura (cursos 4.º a 6.º desde el curso 2005-2006. Intentamos con ella promover la formación de médicos capaces de aprender y mantener su competencia durante toda su vida profesional, no sólo en lo referido a la adquisición/integración de conocimientos científicos suficientes, sino también en cuanto al desarrollo de las habilidades necesarias para su adecuada aplicación práctica considerando a cada paciente de modo integral como realidad biopsicosocial, en un contexto sanitario definido, sin olvidar los aspectos bioéticos implícitos al quehacer del médico (respeto hacia el paciente y compromiso social. Revisamos en este artículo el diseño práctico de la asignatura.Learning based on problem-solving incorporates methodological tools that make it easier to fulfil the aims set for the training of future physicians within the framework of university education in the European Higher Education Area. It encourages a more active, flexible and practical training, which grants a leading role to tutor-guided personal work (self-directed learning rather than the classical theoretical, eminently

  12. Una visión panorámica de las experiencias de Telesalud en Perú

    Directory of Open Access Journals (Sweden)

    Ernesto Gozzer Infante

    Full Text Available El artículo presenta las principales experiencias de telesalud realizadas en el Perú entre los años 2002 al 2010. Analiza información de literatura publicada y documentos no publicados acerca de experiencias de telesalud públicas y privadas. A partir de esta información se consultó con 26 expertos acerca de las características de las experiencias de telesalud identificadas. Se generó una base de datos de 38 experiencias, que se describen y analizan en esta publicación. Se presenta reflexiones y recomendaciones para ampliar el uso de la telesalud en el Perú

  13. Clustering the Orion B giant molecular cloud based on its molecular emission

    Science.gov (United States)

    Bron, Emeric; Daudon, Chloé; Pety, Jérôme; Levrier, François; Gerin, Maryvonne; Gratier, Pierre; Orkisz, Jan H.; Guzman, Viviana; Bardeau, Sébastien; Goicoechea, Javier R.; Liszt, Harvey; Öberg, Karin; Peretto, Nicolas; Sievers, Albrecht; Tremblin, Pascal

    2018-02-01

    Context. Previous attempts at segmenting molecular line maps of molecular clouds have focused on using position-position-velocity data cubes of a single molecular line to separate the spatial components of the cloud. In contrast, wide field spectral imaging over a large spectral bandwidth in the (sub)mm domain now allows one to combine multiple molecular tracers to understand the different physical and chemical phases that constitute giant molecular clouds (GMCs). Aims: We aim at using multiple tracers (sensitive to different physical processes and conditions) to segment a molecular cloud into physically/chemically similar regions (rather than spatially connected components), thus disentangling the different physical/chemical phases present in the cloud. Methods: We use a machine learning clustering method, namely the Meanshift algorithm, to cluster pixels with similar molecular emission, ignoring spatial information. Clusters are defined around each maximum of the multidimensional probability density function (PDF) of the line integrated intensities. Simple radiative transfer models were used to interpret the astrophysical information uncovered by the clustering analysis. Results: A clustering analysis based only on the J = 1-0 lines of three isotopologues of CO proves sufficient to reveal distinct density/column density regimes (nH 100 cm-3, 500 cm-3, and >1000 cm-3), closely related to the usual definitions of diffuse, translucent and high-column-density regions. Adding two UV-sensitive tracers, the J = 1-0 line of HCO+ and the N = 1-0 line of CN, allows us to distinguish two clearly distinct chemical regimes, characteristic of UV-illuminated and UV-shielded gas. The UV-illuminated regime shows overbright HCO+ and CN emission, which we relate to a photochemical enrichment effect. We also find a tail of high CN/HCO+ intensity ratio in UV-illuminated regions. Finer distinctions in density classes (nH 7 × 103 cm-3, 4 × 104 cm-3) for the densest regions are also

  14. Experiencia del dolor torácico en la mujer con infarto del miocardio

    OpenAIRE

    EILLEN MARYIBE MILLÁN; LUZ PATRICIA DÍAZ H

    2009-01-01

    Se presentan los resultados de la investigación " La experiencia del dolor torácico en la mujer con infarto agudo del miocardio" . Es un estudio cualitativo fenomenológico, que indagó sobre la experiencia del dolor torácico de la mujer que ha sufrido un infarto agudo del miocardio. Se realizó con nueve mujeres cuyo promedio de edad era de 52 años, en su mayoría amas de casa, entrevistadas personalmente por la investigadora. Se utilizó el sistema de entrevista a profundidad, siendo la base fun...

  15. Molecular Bases Underlying the Hepatoprotective Effects of Coffee

    Directory of Open Access Journals (Sweden)

    Federico Salomone

    2017-01-01

    Full Text Available Coffee is the most consumed beverage worldwide. Epidemiological studies with prospective cohorts showed that coffee intake is associated with reduced cardiovascular and all-cause mortality independently of caffeine content. Cohort and case-control studies reported an inverse association between coffee consumption and the degree of liver fibrosis as well as the development of liver cancer. Furthermore, the beneficial effects of coffee have been recently confirmed by large meta-analyses. In the last two decades, various in vitro and in vivo studies evaluated the molecular determinants for the hepatoprotective effects of coffee. In the present article, we aimed to critically review experimental evidence regarding the active components and the molecular bases underlying the beneficial role of coffee against chronic liver diseases. Almost all studies highlighted the beneficial effects of this beverage against liver fibrosis with the most solid results indicating a pivot role for both caffeine and chlorogenic acids. In particular, in experimental models of fibrosis, caffeine was shown to inhibit hepatic stellate cell activation by blocking adenosine receptors, and emerging evidence indicated that caffeine may also favorably impact angiogenesis and hepatic hemodynamics. On the other side, chlorogenic acids, potent phenolic antioxidants, suppress liver fibrogenesis and carcinogenesis by reducing oxidative stress and counteract steatogenesis through the modulation of glucose and lipid homeostasis in the liver. Overall, these molecular insights may have translational significance and suggest that coffee components need clinical evaluation.

  16. La intimidad y la experiencia en lo público

    Directory of Open Access Journals (Sweden)

    María Teresa Luna

    2007-05-01

    Full Text Available Esta investigación, de corte fenomenológico, se posiciona en los postulados de la fenomenología del mundo social desarrollada por Alfred Schütz; en este sentido se discute la categoría intimidad como experiencia subjetiva en la que se vivencia la configuración del yo y el tú, y en la que se producen y decantan significaciones esenciales para la relación con uno mismo o con una misma, y con los otros u otras, lo cual parece producir esquemas de actuación en lo público, entendido como el espacio físico y simbólico compartido con otros mediatos u otras mediatas. La información fue construida mediante entrevistas conversacionales en las que cuatro profesionales (tres mujeres y un hombre, vinculados a Organizaciones No Gubernamentales de la ciudad de Medellín con un fuerte trabajo en lo público, construyeron narrativas autobiográficas. La unidad de lectura de la información fue el relato –entendido como una historia con un principio, un desarrollo y un final–y el criterio de selección de relatos significativos fue el acontecimiento biográfico, entendido como un evento que produce un quiebre en la propia biografía, sea porque rompe algo o inaugura algo. Los acontecimientos seleccionados fueron aquellos que aportaban información pertinente para comprender la progresiva configuración de la experiencia íntima y su encadenamiento con una cierta forma de experienciar la actuación en lo público. Los resultados muestran que la intimidad es experiencia de posicionamiento en asuntos morales que están en la base de la actuación en lo público, así como también que en las relaciones íntimas –básicamente con los contemporáneos inmediatos como los amigos, las amigas y las parejas– se construyen experiencias como la confianza, el cuidado y el respeto, que son determinantes en la manera de transitar por la esfera pública.

  17. La intimidad y la experiencia en lo público

    Directory of Open Access Journals (Sweden)

    María Teresa Luna C.

    2007-01-01

    Full Text Available Esta investigación, de corte fenomenológico, se posiciona en los postulados de la fenomenología del mundo social desarrollada por Alfred Schütz; en este sentido se discute la categoría intimidad como experiencia subjetiva en la que se vivencia la configuración del yo y el tú, y en la que se producen y decantan significaciones esenciales para la relación con uno mismo o con una misma, y con los otros u otras, lo cual parece producir esquemas de actuación en lo público, entendido como el espacio físico y simbólico compartido con otros mediatos u otras mediatas. La información fue construida mediante entrevistas conversacionales en las que cuatro profesionales (tres mujeres y un hombre, vinculados a Organizaciones No Gubernamentales de la ciudad de Medellín con un fuerte trabajo en lo público, construyeron narrativas autobiográficas. La unidad de lectura de la información fue el relato –entendido como una historia con un principio, un desarrollo y un final–y el criterio de selección de relatos significativos fue el acontecimiento biográfico, entendido como un evento que produce un quiebre en la propia biografía, sea porque rompe algo o inaugura algo. Los acontecimientos seleccionados fueron aquellos que aportaban información pertinente para comprender la progresiva configuración de la experiencia íntima y su encadenamiento con una cierta forma de experienciar la actuación en lo público. Los resultados muestran que la intimidad es experiencia de posicionamiento en asuntos morales que están en la base de la actuación en lo público, así como también que en las relaciones íntimas –básicamente con los contemporáneos inmediatos como los amigos, las amigas y las parejas– se construyen experiencias como la confianza, el cuidado y el respeto, que son determinantes en la manera de transitar por la esfera pública.

  18. Acidity constants from DFT-based molecular dynamics simulations

    International Nuclear Information System (INIS)

    Sulpizi, Marialore; Sprik, Michiel

    2010-01-01

    In this contribution we review our recently developed method for the calculation of acidity constants from density functional theory based molecular dynamics simulations. The method is based on a half reaction scheme in which protons are formally transferred from solution to the gas phase. The corresponding deprotonation free energies are computed from the vertical energy gaps for insertion or removal of protons. Combined to full proton transfer reactions, the deprotonation energies can be used to estimate relative acidity constants and also the Broensted pK a when the deprotonation free energy of a hydronium ion is used as a reference. We verified the method by investigating a series of organic and inorganic acids and bases spanning a wide range of pK a values (20 units). The thermochemical corrections for the biasing potentials assisting and directing the insertion are discussed in some detail.

  19. Fullerene-based Anchoring Groups for Molecular Electronics

    DEFF Research Database (Denmark)

    Martin, Christian A.; Ding, Dapeng; Sørensen, Jakob Kryger

    2008-01-01

    We present results on a new fullerene-based anchoring group for molecular electronics. Using lithographic mechanically controllable break junctions in vacuum we have determined the conductance and stability of single-molecule junctions of 1,4-bis(fullero[c]pyrrolidin-1-yl)benzene. The compound can...... be self-assembled from solution and has a low-bias conductance of 3 × 10-4 G0. Compared to 1,4-benzenedithiol the fullerene-anchored molecule exhibits a considerably lower conductance spread. In addition, the signature of the new compound in histograms is more significant than that of 1,4-benzenediamine...

  20. Aptamer-based molecular recognition for biosensor development.

    Science.gov (United States)

    Zhou, Jing; Battig, Mark R; Wang, Yong

    2010-11-01

    Nucleic acid aptamers are an emerging class of synthetic ligands and have recently attracted significant attention in numerous fields. One is in biosensor development. In principle, nucleic acid aptamers can be discovered to recognize any molecule of interest with high affinity and specificity. In addition, unlike most ligands evolved in nature, synthetic nucleic acid aptamers are usually tolerant of harsh chemical, physical, and biological conditions. These distinguished characteristics make aptamers attractive molecular recognition ligands for biosensing applications. This review first concisely introduces methods for aptamer discovery including upstream selection and downstream truncation, then discusses aptamer-based biosensor development from the viewpoint of signal production.

  1. Molecular tools for the construction of peptide-based materials.

    Science.gov (United States)

    Ramakers, B E I; van Hest, J C M; Löwik, D W P M

    2014-04-21

    Proteins and peptides are fundamental components of living systems where they play crucial roles at both functional and structural level. The versatile biological properties of these molecules make them interesting building blocks for the construction of bio-active and biocompatible materials. A variety of molecular tools can be used to fashion the peptides necessary for the assembly of these materials. In this tutorial review we shall describe five of the main techniques, namely solid phase peptide synthesis, native chemical ligation, Staudinger ligation, NCA polymerisation, and genetic engineering, that have been used to great effect for the construction of a host of peptide-based materials.

  2. Algunas experiencias de innovación educativa

    Directory of Open Access Journals (Sweden)

    de Haro, J. José

    2009-09-01

    Full Text Available In this article we show some experiences in educational innovation area performed by teachers with students of ESO and Bachelor at Amor de Dios school in Barcelona (www.amordedios. org. We also discuss the characteristics of blogs, wikis and social networks, as well as their potential usage, all based on the experience carried out with the students. We also present some useful guidelines about selection of the various systems depending on teachers’ needs.Se presentan algunas de las experiencias llevadas a cabo en el ámbito de la innovación educativa con alumnos de ESO y Bachillerato en el centro concertado de educación primaria y secundaria Amor de Dios de Barcelona (www.amordedios.org. Se discuten las características de blogs, wikis y redes sociales, así como sus posibilidades de uso, todo ello en base a las experiencias realizadas con los alumnos. Igualmente se presentan algunas directrices que pueden ayudar para la selección de unos sistemas u otros según las necesidades educativas del profesor.

  3. Plasmon-Based Colorimetric Nanosensors for Ultrasensitive Molecular Diagnostics.

    Science.gov (United States)

    Tang, Longhua; Li, Jinghong

    2017-07-28

    Colorimetric detection of target analytes with high specificity and sensitivity is of fundamental importance to clinical and personalized point-of-care diagnostics. Because of their extraordinary optical properties, plasmonic nanomaterials have been introduced into colorimetric sensing systems, which provide significantly improved sensitivity in various biosensing applications. Here we review the recent progress on these plasmonic nanoparticles-based colorimetric nanosensors for ultrasensitive molecular diagnostics. According to their different colorimetric signal generation mechanisms, these plasmonic nanosensors are classified into two categories: (1) interparticle distance-dependent colorimetric assay based on target-induced forming cross-linking assembly/aggregate of plasmonic nanoparticles; and (2) size/morphology-dependent colorimetric assay by target-controlled growth/etching of the plasmonic nanoparticles. The sensing fundamentals and cutting-edge applications will be provided for each of them, particularly focusing on signal generation and/or amplification mechanisms that realize ultrasensitive molecular detection. Finally, we also discuss the challenge and give our future perspective in this emerging field.

  4. Stable Molecular Diodes Based on π-π Interactions of the Molecular Frontier Orbitals with Graphene Electrodes.

    Science.gov (United States)

    Song, Peng; Guerin, Sarah; Tan, Sherman Jun Rong; Annadata, Harshini Venkata; Yu, Xiaojiang; Scully, Micheál; Han, Ying Mei; Roemer, Max; Loh, Kian Ping; Thompson, Damien; Nijhuis, Christian A

    2018-03-01

    In molecular electronics, it is important to control the strength of the molecule-electrode interaction to balance the trade-off between electronic coupling strength and broadening of the molecular frontier orbitals: too strong coupling results in severe broadening of the molecular orbitals while the molecular orbitals cannot follow the changes in the Fermi levels under applied bias when the coupling is too weak. Here, a platform based on graphene bottom electrodes to which molecules can bind via π-π interactions is reported. These interactions are strong enough to induce electronic function (rectification) while minimizing broadening of the molecular frontier orbitals. Molecular tunnel junctions are fabricated based on self-assembled monolayers (SAMs) of Fc(CH 2 ) 11 X (Fc = ferrocenyl, X = NH 2 , Br, or H) on graphene bottom electrodes contacted to eutectic alloy of gallium and indium top electrodes. The Fc units interact more strongly with graphene than the X units resulting in SAMs with the Fc at the bottom of the SAM. The molecular diodes perform well with rectification ratios of 30-40, and they are stable against bias stressing under ambient conditions. Thus, tunnel junctions based on graphene with π-π molecule-electrode coupling are promising platforms to fabricate stable and well-performing molecular diodes. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Valoración por los estudiantes de la licenciatura en psicopedagogía, de una experiencia innovadora basada en estrategias de aprendizaje colaborativo y el uso del Courselab / Innovative experience evaluation in initial high school teacher based in...

    Directory of Open Access Journals (Sweden)

    Rocío SERRANO RODRÍGUEZ

    2012-03-01

    valoración positiva tanto de la experiencia como del propio desarrollo de la asignatura.       A technological society in permanent evolution requires teaching professionals with continuous training. Among the main teaching skills that teachers must currently acquire  during process of initial training, we emphasize the educational use of Information and Communication Technologies  (in Spanish its acronym is TIC and teamwork. Through this innovation experience focused on developing a workflow based on cooperative learning using CourseLab application, specific student skills are required in PC use,  navigation through Internet and ability for teamwork and problem resolution. Definitely, we pretend to complete training of future teachers in ICT environments, so they could perform teaching / learning processes  in order to match students interests and motivations, and may contribute to improvement of school success. Results of this study indicate that training teachers demand the use of similar tools to motivate themselves and adapt to teaching and learning processes. We conclude with a positive assessment of both experience and development of the subject.

  6. Molecular medicine of fragile X syndrome: based on known molecular mechanisms.

    Science.gov (United States)

    Luo, Shi-Yu; Wu, Ling-Qian; Duan, Ran-Hui

    2016-02-01

    Extensive research on fragile X mental retardation gene knockout mice and mutant Drosophila models has largely expanded our knowledge on mechanism-based treatment of fragile X syndrome (FXS). In light of these findings, several clinical trials are now underway for therapeutic translation to humans. Electronic literature searches were conducted using the PubMed database and ClinicalTrials.gov. The search terms included "fragile X syndrome", "FXS and medication", "FXS and therapeutics" and "FXS and treatment". Based on the publications identified in this search, we reviewed the neuroanatomical abnormalities in FXS patients and the potential pathogenic mechanisms to monitor the progress of FXS research, from basic studies to clinical trials. The pathological mechanisms of FXS were categorized on the basis of neuroanatomy, synaptic structure, synaptic transmission and fragile X mental retardation protein (FMRP) loss of function. The neuroanatomical abnormalities in FXS were described to motivate extensive research into the region-specific pathologies in the brain responsible for FXS behavioural manifestations. Mechanism-directed molecular medicines were classified according to their target pathological mechanisms, and the most recent progress in clinical trials was discussed. Current mechanism-based studies and clinical trials have greatly contributed to the development of FXS pharmacological therapeutics. Research examining the extent to which these treatments provided a rescue effect or FMRP compensation for the developmental impairments in FXS patients may help to improve the efficacy of treatments.

  7. Evaluar la viabilidad de penetrar en la categoría de repostería internacional en una tienda de experiencia, con base en una investigación de mercado efectuada en la ciudad de Pereira

    OpenAIRE

    Sánchez Betancurt, Juliana Andrea; Peláez Preciado, Harold

    2017-01-01

    Este estudio de mercado se llevó a cabo por medio de la etnografía participativa, como herramienta de investigación para el análisis de comportamientos, tendencias y decisiones de compra de un segmento de consumidores de postres en la ciudad de Pereira, a partir de la cual se obtuvo información contundente para obtener las conclusiones del presente trabajo de investigación -- El objetivo de la investigación era describir, desde el marketing etnográfico y sensorial, la experiencia de consumo e...

  8. Molecular signatures-based prediction of enzyme promiscuity.

    Science.gov (United States)

    Carbonell, Pablo; Faulon, Jean-Loup

    2010-08-15

    Enzyme promiscuity, a property with practical applications in biotechnology and synthetic biology, has been related to the evolvability of enzymes. At the molecular level, several structural mechanisms have been linked to enzyme promiscuity in enzyme families. However, it is at present unclear to what extent these observations can be generalized. Here, we introduce for the first time a method for predicting catalytic and substrate promiscuity using a graph-based representation known as molecular signature. Our method, which has an accuracy of 85% for the non-redundant KEGG database, is also a powerful analytical tool for characterizing structural determinants of protein promiscuity. Namely, we found that signatures with higher contribution to the prediction of promiscuity are uniformly distributed in the protein structure of promiscuous enzymes. In contrast, those signatures that act as promiscuity determinants are significantly depleted around non-promiscuous catalytic sites. In addition, we present the study of the enolase and aminotransferase superfamilies as illustrative examples of characterization of promiscuous enzymes within a superfamily and achievement of enzyme promiscuity by protein reverse engineering. Recognizing the role of enzyme promiscuity in the process of natural evolution of enzymatic function can provide useful hints in the design of directed evolution experiments. We have developed a method with potential applications in the guided discovery and enhancement of latent catalytic capabilities surviving in modern enzymes. http://www.issb.genopole.fr~faulon.

  9. Bases moleculares de alfa-talasemia en la Argentina

    Directory of Open Access Journals (Sweden)

    Karen G Scheps

    2015-04-01

    Full Text Available La α-talasemia, es uno de los desórdenes hereditarios más frecuentes mundialmente. Al presente, el diagnóstico molecular es la única herramienta que permite el diagnóstico certero. El propósito de este trabajo fue caracterizar las bases moleculares de estos síndromes en nuestro medio, y establecer relaciones genotipo-fenotipo. Mediante la complementación de distintas técnicas de biología molecular e hibridación fluorescente in situ (FISH, se logró poner en evidencia la presencia de mutaciones α-talasémicas en 145 de 184 (78.8% pacientes estudiados con perfil hematológico compatible con α-talasemia. Dentro de este grupo, las deleciones correspondieron al defecto genético más frecuente, prevaleciendo la mutación -α3.7 en genotipos heterocigotas y homocigotas. Asimismo, en pacientes con fenotipo α0 las deleciones prevalentes fueron -MED y -CAL/CAMP. Este estudio permitió también describir una deleción de la región sub-telomérica en un paciente con α-talasemia y retraso mental. En el 7.6% de los pacientes caracterizados clínicamente como posibles α-talasémicos (microcitosis con valores de Hb A2 inferiores al 3.5%, se hallaron mutaciones β-talasémicas en estado heterocigota. Se lograron establecer perfiles hematológicos asociados a los genotipos α+ y α0 para pacientes adultos y niños. Esperamos que este trabajo pueda servir como guía para reconocer posibles portadores α-talasémicos. También permite destacar el trabajo en conjunto de médicos hematólogos, el laboratorio (bioquímico y de biología molecular y de los médicos genetistas, con el fin de proporcionar adecuado consejo genético.

  10. Fullerene-based anchoring groups for molecular electronics.

    Science.gov (United States)

    Martin, Christian A; Ding, Dapeng; Sørensen, Jakob Kryger; Bjørnholm, Thomas; van Ruitenbeek, Jan M; van der Zant, Herre S J

    2008-10-08

    We present results on a new fullerene-based anchoring group for molecular electronics. Using lithographic mechanically controllable break junctions in vacuum we have determined the conductance and stability of single-molecule junctions of 1,4-bis(fullero[c]pyrrolidin-1-yl)benzene. The compound can be self-assembled from solution and has a low-bias conductance of 3 x 10(-4) G0. Compared to 1,4-benzenedithiol the fullerene-anchored molecule exhibits a considerably lower conductance spread. In addition, the signature of the new compound in histograms is more significant than that of 1,4-benzenediamine, probably owing to a more stable adsorption motif. Statistical analyses of the breaking of the junctions confirm the stability of the fullerene-gold bond.

  11. Chemically engineered graphene-based 2D organic molecular magnet.

    Science.gov (United States)

    Hong, Jeongmin; Bekyarova, Elena; de Heer, Walt A; Haddon, Robert C; Khizroev, Sakhrat

    2013-11-26

    Carbon-based magnetic materials and structures of mesoscopic dimensions may offer unique opportunities for future nanomagnetoelectronic/spintronic devices. To achieve their potential, carbon nanosystems must have controllable magnetic properties. We demonstrate that nitrophenyl functionalized graphene can act as a room-temperature 2D magnet. We report a comprehensive study of low-temperature magnetotransport, vibrating sample magnetometry (VSM), and superconducting quantum interference (SQUID) measurements before and after radical functionalization. Following nitrophenyl (NP) functionalization, epitaxially grown graphene systems can become organic molecular magnets with ferromagnetic and antiferromagnetic ordering that persists at temperatures above 400 K. The field-dependent, surface magnetoelectric properties were studied using scanning probe microscopy (SPM) techniques. The results indicate that the NP-functionalization orientation and degree of coverage directly affect the magnetic properties of the graphene surface. In addition, graphene-based organic magnetic nanostructures were found to demonstrate a pronounced magneto-optical Kerr effect (MOKE). The results were consistent across different characterization techniques and indicate room-temperature magnetic ordering along preferred graphene orientations in the NP-functionalized samples. Chemically isolated graphene nanoribbons (CINs) were observed along the preferred functionality directions. These results pave the way for future magnetoelectronic/spintronic applications based on promising concepts such as current-induced magnetization switching, magnetoelectricity, half-metallicity, and quantum tunneling of magnetization.

  12. Light-operated machines based on threaded molecular structures.

    Science.gov (United States)

    Credi, Alberto; Silvi, Serena; Venturi, Margherita

    2014-01-01

    Rotaxanes and related species represent the most common implementation of the concept of artificial molecular machines, because the supramolecular nature of the interactions between the components and their interlocked architecture allow a precise control on the position and movement of the molecular units. The use of light to power artificial molecular machines is particularly valuable because it can play the dual role of "writing" and "reading" the system. Moreover, light-driven machines can operate without accumulation of waste products, and photons are the ideal inputs to enable autonomous operation mechanisms. In appropriately designed molecular machines, light can be used to control not only the stability of the system, which affects the relative position of the molecular components but also the kinetics of the mechanical processes, thereby enabling control on the direction of the movements. This step forward is necessary in order to make a leap from molecular machines to molecular motors.

  13. Molecular Diode Studies Based on a Highly Sensitive Molecular Measurement Technique.

    Science.gov (United States)

    Iwane, Madoka; Fujii, Shintaro; Kiguchi, Manabu

    2017-04-26

    In 1974, molecular electronics pioneers Mark Ratner and Arieh Aviram predicted that a single molecule could act as a diode, in which electronic current can be rectified. The electronic rectification property of the diode is one of basic functions of electronic components and since then, the molecular diode has been investigated as a first single-molecule device that would have a practical application. In this review, we first describe the experimental fabrication and electronic characterization techniques of molecular diodes consisting of a small number of molecules or a single molecule. Then, two main mechanisms of the rectification property of the molecular diode are discussed. Finally, representative results for the molecular diode are reviewed and a brief outlook on crucial issues that need to be addressed in future research is discussed.

  14. Esclerosis múltiple. : nuestra experiencia

    OpenAIRE

    Houlne, M.; Zalazar, M.; Sagaz, A.; López Laur, José Daniel

    2006-01-01

    Objetivos: analizar la experiencia obtenida y evaluar los resultados urodinámicos del estudio de 18 pacientes con esclerosis múltiple. Material y Métodos: se estudiaron 18 casos, valorándose la historia clínica, ecografía vesical y renal, analizándolos urodinámicamente con uroflujometría, residuo post miccional (RPM), cistotonometría y electromiografía esfinteriana. Urocultivo y antibiograma de orina. Resultados: del análisis de toda...

  15. Las franjas electorales en la experiencia chilena

    Directory of Open Access Journals (Sweden)

    Juan Ignacio García Rodríguez

    2013-07-01

    Full Text Available Expone la experiencia chilena sobre el establecimiento y regulación de las franjas electorales, para lo cual analiza la constitucionalidad de la franja, los principios involucrados, las disposiciones regulatorias, el papel del Consejo Nacional de Televisión, la jurisprudencia que sobre el tema ha sido emitida por el Tribunal Calificador de Elecciones y los retos que el sistema de franjas electorales enfrenta a futuro como lo es su aplicación a las elecciones primarias de los partidos políticos.

  16. Experiencias de adolescentes embarazadas en control prenatal

    OpenAIRE

    Hilda Evelia Prías-Vanegas; Clarybel Miranda-Mellado

    2009-01-01

    Objetivo: describir e interpretar las experiencias relacionadas con los sentimientos e ideas experimentados por las adolescentes al conocer su estado de embarazo. Método: se trabajó con un grupo de 22 adolescentes de instituciones públicas de I nivel de salud de Sincelejo, Colombia. El estudio, realizado en 2005, se abordó desde un enfoque cualitativo, con información recogida en entrevistas personales, grabadas con consentimiento de las jóvenes. Resultados: el embarazo genera en la adolescen...

  17. Cell-based quantification of molecular biomarkers in histopathology specimens.

    Science.gov (United States)

    Al-Kofahi, Yousef; Lassoued, Wiem; Grama, Kedar; Nath, Sumit K; Zhu, Jianliang; Oueslati, Ridha; Feldman, Michael; Lee, William M F; Roysam, Badrinath

    2011-07-01

    To investigate the use of a computer-assisted technology for objective, cell-based quantification of molecular biomarkers in specified cell types in histopathology specimens, with the aim of advancing current visual estimation and pixel-level (rather than cell-based) quantification methods. Tissue specimens were multiplex-immunostained to reveal cell structures, cell type markers, and analytes, and imaged with multispectral microscopy. The image data were processed with novel software that automatically delineates and types each cell in the field, measures morphological features, and quantifies analytes in different subcellular compartments of specified cells.The methodology was validated with the use of cell blocks composed of differentially labelled cultured cells mixed in known proportions, and evaluated on human breast carcinoma specimens for quantifying human epidermal growth factor receptor 2, estrogen receptor, progesterone receptor, Ki67, phospho-extracellular signal-related kinase, and phospho-S6. Automated cell-level analyses closely matched human assessments, but, predictably, differed from pixel-level analyses of the same images. Our method reveals the type, distribution, morphology and biomarker state of each cell in the field, and allows multiple biomarkers to be quantified over specified cell types, regardless of their abundance. It is ideal for studying specimens from patients in clinical trials of targeted therapeutic agents, for investigating minority stromal cell subpopulations, and for phenotypic characterization to personalize therapy and prognosis. © 2011 Blackwell Publishing Limited.

  18. Pathological Bases for a Robust Application of Cancer Molecular Classification

    Directory of Open Access Journals (Sweden)

    Salvador J. Diaz-Cano

    2015-04-01

    Full Text Available Any robust classification system depends on its purpose and must refer to accepted standards, its strength relying on predictive values and a careful consideration of known factors that can affect its reliability. In this context, a molecular classification of human cancer must refer to the current gold standard (histological classification and try to improve it with key prognosticators for metastatic potential, staging and grading. Although organ-specific examples have been published based on proteomics, transcriptomics and genomics evaluations, the most popular approach uses gene expression analysis as a direct correlate of cellular differentiation, which represents the key feature of the histological classification. RNA is a labile molecule that varies significantly according with the preservation protocol, its transcription reflect the adaptation of the tumor cells to the microenvironment, it can be passed through mechanisms of intercellular transference of genetic information (exosomes, and it is exposed to epigenetic modifications. More robust classifications should be based on stable molecules, at the genetic level represented by DNA to improve reliability, and its analysis must deal with the concept of intratumoral heterogeneity, which is at the origin of tumor progression and is the byproduct of the selection process during the clonal expansion and progression of neoplasms. The simultaneous analysis of multiple DNA targets and next generation sequencing offer the best practical approach for an analytical genomic classification of tumors.

  19. Magnetic and electronic properties of porphyrin-based molecular nanowires

    Directory of Open Access Journals (Sweden)

    Jia-Jia Zheng

    2016-01-01

    Full Text Available Using spin-polarized density functional theory calculations, we performed theoretical investigations on the electronic and magnetic properties of transition metal embedded porphyrin-based nanowires (TM-PNWs, TM = Cr, Mn, Co, Ni, Cu, and Zn. Our results indicate that Ni-PNW and Zn-PNW are nonmagnetic while the rest species are magnetic, and the magnetic moments in TM-PNWs and their corresponding isolated monomer structures are found to be the same. In addition, the spin coupling in the magnetic nanowires can be ignored leading to their degenerate AFM and FM states. These results can be ascribed to the weak intermetallic interactions because of the relatively large distances between neighbor TM atoms. Among all TM-PNW structures considered here, only Mn-PNW shows a half-metallic property while the others are predicted to be semiconducting. The present work paves a new way of obtaining ferromagnetic porphyrin-based nanowires with TM atoms distributed separately and orderly, which are expected to be good candidates for catalysts, energy storage and molecular spintronics.

  20. MrGrid: a portable grid based molecular replacement pipeline.

    Science.gov (United States)

    Schmidberger, Jason W; Bate, Mark A; Reboul, Cyril F; Androulakis, Steve G; Phan, Jennifer M N; Whisstock, James C; Goscinski, Wojtek J; Abramson, David; Buckle, Ashley M

    2010-04-06

    The crystallographic determination of protein structures can be computationally demanding and for difficult cases can benefit from user-friendly interfaces to high-performance computing resources. Molecular replacement (MR) is a popular protein crystallographic technique that exploits the structural similarity between proteins that share some sequence similarity. But the need to trial permutations of search models, space group symmetries and other parameters makes MR time- and labour-intensive. However, MR calculations are embarrassingly parallel and thus ideally suited to distributed computing. In order to address this problem we have developed MrGrid, web-based software that allows multiple MR calculations to be executed across a grid of networked computers, allowing high-throughput MR. MrGrid is a portable web based application written in Java/JSP and Ruby, and taking advantage of Apple Xgrid technology. Designed to interface with a user defined Xgrid resource the package manages the distribution of multiple MR runs to the available nodes on the Xgrid. We evaluated MrGrid using 10 different protein test cases on a network of 13 computers, and achieved an average speed up factor of 5.69. MrGrid enables the user to retrieve and manage the results of tens to hundreds of MR calculations quickly and via a single web interface, as well as broadening the range of strategies that can be attempted. This high-throughput approach allows parameter sweeps to be performed in parallel, improving the chances of MR success.

  1. Molecular dosimetry based on radiation induced degradation of polyisobutylene

    International Nuclear Information System (INIS)

    Joerkov Thomsen, Kristina

    1999-01-01

    This project investigates the possibility of qualitative measurement of radiation doses through detection of changes in the average molecular weight in the polymer Polyisobutylene (PIB). Changes in molecular weight and molecular weight distribution is detected by Gel Permeation Chromatography (GPC). The aim of the project is to decide whether or not it is possible to determine a quality difference between α-radiation ( 241 Am, 5,5 MeV) and γ-radiation ( 60 Co, 1,25 MeV) in the dose range 0,5 to 10 kGy by irradiation of PIB. Irradiation with 60 Co changes the average number molecular weight M n by 12% per kGy and the average weight molecular weight M w by 23% per kGy. The presence of antioxidant in the irradiated sample inhibits a change in average molecular weight by 5% and 16% for M n and M w respectively. (au)

  2. Modelo de capacidad dinámica de aprendizaje organizacional: experiencia de la biotecnología en Cuba

    Directory of Open Access Journals (Sweden)

    Marle Pérez De Armas

    2016-06-01

    Full Text Available La experiencia y práctica internacional fundamentan el conocimiento como recurso estratégico y resultado del aprendizaje organizacional, lo que conduce a plantear la Capacidad Dinámica de Aprendizaje Organizacional vinculada con la obtención de resultados de desempeños positivos y fuente de ventajas competitivas. En este sentido, la empresa de alta tecnología (EAT del sector de la biotecnología en Cuba representa una experiencia singular lo que se vincula con el problema científico, ya que se necesita explicar, sobre bases científicas, cómo el desarrollo de la Capacidad Dinámica de Aprendizaje Organizacional contribuye a fundamentar el éxito alcanzado por empresas líderes del sector, y que a su vez posibiliten su extensión a otras de su tipo en el sector. A partir de la utilización de la metodología de estudio de caso aplicada al Centro de Inmunología Molecular como caso piloto y el juicio de expertos se obtiene como, principal resultado, un modelo conceptual que fundamenta y explica el éxito alcanzado por empresas líderes de alta tecnología del sector biotecnológico cubano desde el desarrollo de la Capacidad Dinámica de Aprendizaje Organizacional y sus tres dimensiones claves: elementos de gestión técnico-organizativos, comportamiento organizacional y actores externos.

  3. Modelo de capacidad dinámica de aprendizaje organizacional: experiencia de la biotecnológia en Cuba

    Directory of Open Access Journals (Sweden)

    Marle Pérez de Armas

    2016-01-01

    Full Text Available La experiencia y práctica internacional fundamentan el conocimiento como recurso estratégico y resultado del aprendizaje organizacional, lo que conduce a plantear la Capacidad Dinámica de Aprendizaje Organizacional vinculada con la obtención de resultados de desempeños positivos y fuente de ventajas competitivas. En este sentido, la empresa de alta tecnología (EAT del sector de la biotecnología en Cuba representa una experiencia singular lo que se vincula con el problema científico, ya que se necesita explicar, sobre bases científicas, cómo el desarrollo de la Capacidad Dinámica de Aprendizaje Organizacional contribuye a fundamentar el éxito alcanzado por empresas líderes del sector, y que a su vez posibiliten su extensión a otras de su tipo en el sector. A partir de la utilización de la metodología de estudio de caso aplicada al Centro de Inmunología Molecular como caso piloto y el juicio de expertos se obtiene como, principal resultado, un modelo conceptual que fundamenta y explica el éxito alcanzado por empresas líderes de alta tecnología del sector biotecnológico cubano desde el desarrollo de la Capacidad Dinámica de Aprendizaje Organizacional y sus tres dimensiones claves: elementos de gestión técnico-organizativos, comportamiento organizacional y actores externos.

  4. Tiempo de Respuestas y Experiencia de Usuario Estudio Experimental

    Directory of Open Access Journals (Sweden)

    Delvis Echeverria

    2016-12-01

    Full Text Available La investigación está fundamentada por un estudio experimental, enfocado en la evaluación del comportamiento de los usuarios finales interactuando con tiempos de respuestas en aplicaciones reales. Se tomará como base el aporte de los autores Doherty y Thadani, investigadores de IBM relacionado con los tiempos de respuestas, y las investigaciones de Jacob Nielsen. Se llevarán a cabo un test con usuarios finales, y se expondrán optimizaciones a través de del uso de herramientas que contribuirán a mejorar los tiempos de respuestas de las aplicaciones web. Todo esto engloba una primera instancia de un proyecto que se está llevando a cabo en la empresa GeneXus Consulting, pretendiéndose lograr un punto de encuentro entre el rendimiento de las aplicaciones y la experiencia de usuario.

  5. A diez años del inicio de la incubación de “empresas de base tecnológica” en Argentina : balance de la evolución del fenómeno y análisis de experiencias recientes

    OpenAIRE

    Hoeser, Utz; Versino, Mariana

    2006-01-01

    Hoeser, U., Versino, M. (2006). A diez años del inicio de la incubación de “empresas de base tecnológica” en Argentina: balance de la evolución del fenómeno y análisis de experiencias recientes. Redes, 12(24), 15-41. A una década del inicio de la incubación de “empresas de base tecnológica” en Argentina, este artículo brinda un panorama de la evolución del fenómeno desde sus comienzos y realiza al mismo tiempo el análisis de algunos de los proyectos en funcionamiento. El trabajo se basa en...

  6. Toward molecular trait-based ecology through integration of biogeochemical, geographical and metagenomic data

    DEFF Research Database (Denmark)

    Raes, Jeroen; Letunic, Ivica; Yamada, Takuji

    2011-01-01

    provincialism). Molecular functional richness and diversity show a distinct latitudinal gradient peaking at 20° N and correlate with primary production. The latter can also be predicted from the molecular functional composition of an environmental sample. Together, our results show that the functional community...... composition derived from metagenomes is an important quantitative readout for molecular trait-based biogeography and ecology....

  7. APRENDIENDO CON LAS TIC: UNA EXPERIENCIA UNIVERSITARIA

    Directory of Open Access Journals (Sweden)

    María Gabriela Regueyra Edelman

    2011-01-01

    Full Text Available Se comparte en este artículo la experiencia del uso de las TIC en dos cursos que se imparten en la carrera de Trabajo Social de la Universidad de Costa Rica. Se detallan los recursos tecnológicos utilizados y el uso que se da a cada uno: Facebook, Blogger, Moodle, correo electrónico, se complementa la experiencia con la incorporación de las opiniones de la población estudiantil matriculada en los cursos y destacando los retos que el uso de las TIC presenta a la población docentes en particular y a la Universidad de Costa Rica en general. El artículo retoma discusión de la Sociedad del Conocimiento y la Información, y las TIC como procesos que han transformado la sociedad actual, con su incorporación tanto en el campo económico, social y laboral como en los ámbitos educativo, familiar y personal, lo que ha generado nuevas interacciones sociales y una brecha entre la población que tiene acceso a la tecnología y la que no lo tiene, situación que ha impactado fundamentalmente el ámbito educativo, donde se han ido incorporando las TIC de manera progresiva, con algunas reservas tanto de la población docente como de la población estudiantil.

  8. una experiencia de intervención

    Directory of Open Access Journals (Sweden)

    Cecilia Villarreal Montoya

    2007-01-01

    Full Text Available El artículo resume la experiencia de intervención con una familia de la escuela de Villa Esperanza de Pavas. Se trata de un matrimonio con dificultades para disciplinar a sus tres hijos varones de ocho, seis, y cuatro años. En primer lugar, se exponen los principios teóricos y metodológicos, para luego mostrar la aplicación de ellos en el proceso vivido por la familia. Se aplica el modelo de intervención estructural, que busca que la misma familia logre realizar, paso a paso, los cambios requeridos en la dinámica y estructura familiar. En la situación específica de esta familia, se observa el fortalecimiento de la pareja como tal y como madre y padre en la medida que van logrando asumir la autoridad en forma compartida para disciplinar a los hijos. Al compartir esta experiencia, la autora pretende estimular a profesionales en Orientación a asumir el reto de considerar a las familias de la comunidad estudiantil, de las instituciones educativas donde laboran, como parte importante en el quehacer orientador.

  9. Optical materials based on molecular nano/microcrystals and ...

    Indian Academy of Sciences (India)

    Wintec

    tics and attributes, and (iii) extensive application potential. There is ... Molecular scale de- vices of great current interest in areas such as spintronics, electronics and photonics (Kasai et al 1999) can be visu- alized as the logical extension of the molecular nano- ... gestion of the colloid at different temperatures (figure 1).

  10. Molecular clips based on propanediurea : synthesis and physical properties

    NARCIS (Netherlands)

    Jansen, Robertus Johannes

    2002-01-01

    This thesis describes the synthesis and physical properties of a series of molecular clips derived from the concave molecule propanediurea. These molecular clips are cavity-containing receptors that can bind a variety of aromatic guests. This binding is a result of hydrogen bonding and pi-pi

  11. Optical materials based on molecular nano/microcrystals and ...

    Indian Academy of Sciences (India)

    Wintec

    Abstract. Methodologies that we developed recently for the fabrication of molecular crystals with size varia- tion in the nano to micro regime and polyelectrolyte templated mono and multilayer Langmuir–Blodgett films, are reviewed. The electronic absorption and strong fluorescence in the molecular nano/microcrystals are.

  12. Molecular microenvironments: Solvent interactions with nucleic acid bases and ions

    Science.gov (United States)

    Macelroy, R. D.; Pohorille, A.

    1986-01-01

    The possibility of reconstructing plausible sequences of events in prebiotic molecular evolution is limited by the lack of fossil remains. However, with hindsight, one goal of molecular evolution was obvious: the development of molecular systems that became constituents of living systems. By understanding the interactions among molecules that are likely to have been present in the prebiotic environment, and that could have served as components in protobiotic molecular systems, plausible evolutionary sequences can be suggested. When stable aggregations of molecules form, a net decrease in free energy is observed in the system. Such changes occur when solvent molecules interact among themselves, as well as when they interact with organic species. A significant decrease in free energy, in systems of solvent and organic molecules, is due to entropy changes in the solvent. Entropy-driven interactioins played a major role in the organization of prebiotic systems, and understanding the energetics of them is essential to understanding molecular evolution.

  13. UPAR targeted molecular imaging of cancers with small molecule-based probes.

    Science.gov (United States)

    Ding, Feng; Chen, Seng; Zhang, Wanshu; Tu, Yufeng; Sun, Yao

    2017-10-15

    Molecular imaging can allow the non-invasive characterization and measurement of biological and biochemical processes at the molecular and cellular levels in living subjects. The imaging of specific molecular targets that are associated with cancers could allow for the earlier diagnosis and better treatment of diseases. Small molecule-based probes play prominent roles in biomedical research and have high clinical translation ability. Here, with an emphasis on small molecule-based probes, we review some recent developments in biomarkers, imaging techniques and multimodal imaging in molecular imaging and highlight the successful applications for molecular imaging of cancers. Copyright © 2017 Elsevier Ltd. All rights reserved.

  14. Symbol Synchronization for Diffusion-Based Molecular Communications.

    Science.gov (United States)

    Jamali, Vahid; Ahmadzadeh, Arman; Schober, Robert

    2017-12-01

    Symbol synchronization refers to the estimation of the start of a symbol interval and is needed for reliable detection. In this paper, we develop several symbol synchronization schemes for molecular communication (MC) systems where we consider some practical challenges, which have not been addressed in the literature yet. In particular, we take into account that in MC systems, the transmitter may not be equipped with an internal clock and may not be able to emit molecules with a fixed release frequency. Such restrictions hold for practical nanotransmitters, e.g., modified cells, where the lengths of the symbol intervals may vary due to the inherent randomness in the availability of food and energy for molecule generation, the process for molecule production, and the release process. To address this issue, we develop two synchronization-detection frameworks which both employ two types of molecule. In the first framework, one type of molecule is used for symbol synchronization and the other one is used for data detection, whereas in the second framework, both types of molecule are used for joint symbol synchronization and data detection. For both frameworks, we first derive the optimal maximum likelihood (ML) symbol synchronization schemes as performance upper bounds. Since ML synchronization entails high complexity, for each framework, we also propose three low-complexity suboptimal schemes, namely a linear filter-based scheme, a peak observation-based scheme, and a threshold-trigger scheme, which are suitable for MC systems with limited computational capabilities. Furthermore, we study the relative complexity and the constraints associated with the proposed schemes and the impact of the insertion and deletion errors that arise due to imperfect synchronization. Our simulation results reveal the effectiveness of the proposed synchronization schemes and suggest that the end-to-end performance of MC systems significantly depends on the accuracy of the symbol

  15. MrGrid: a portable grid based molecular replacement pipeline.

    Directory of Open Access Journals (Sweden)

    Jason W Schmidberger

    Full Text Available BACKGROUND: The crystallographic determination of protein structures can be computationally demanding and for difficult cases can benefit from user-friendly interfaces to high-performance computing resources. Molecular replacement (MR is a popular protein crystallographic technique that exploits the structural similarity between proteins that share some sequence similarity. But the need to trial permutations of search models, space group symmetries and other parameters makes MR time- and labour-intensive. However, MR calculations are embarrassingly parallel and thus ideally suited to distributed computing. In order to address this problem we have developed MrGrid, web-based software that allows multiple MR calculations to be executed across a grid of networked computers, allowing high-throughput MR. METHODOLOGY/PRINCIPAL FINDINGS: MrGrid is a portable web based application written in Java/JSP and Ruby, and taking advantage of Apple Xgrid technology. Designed to interface with a user defined Xgrid resource the package manages the distribution of multiple MR runs to the available nodes on the Xgrid. We evaluated MrGrid using 10 different protein test cases on a network of 13 computers, and achieved an average speed up factor of 5.69. CONCLUSIONS: MrGrid enables the user to retrieve and manage the results of tens to hundreds of MR calculations quickly and via a single web interface, as well as broadening the range of strategies that can be attempted. This high-throughput approach allows parameter sweeps to be performed in parallel, improving the chances of MR success.

  16. Liquid hydrocarbon fuels containing high molecular weight Mannich bases

    Energy Technology Data Exchange (ETDEWEB)

    Udelhofen, J.H.; Watson, R.W.

    1980-11-04

    Reaction products obtained from the Mannich condensation of high molecular weight alkyl-substituted hydroxy aromatic compounds, amines and aldehydes provide improved detergency in liquid hydrocarbon fuels. Optionally, a non-volatile hydrocarbon carrier fluid may be included.

  17. Optical fiber-based photomechanical molecular delivery system

    Science.gov (United States)

    Nakano, Koki; Sato, Shunichi; Kawauchi, Satoko; Ashida, Hiroshi; Nishidate, Izumi

    2014-02-01

    Molecular delivery based on nanosecond pulsed laser-induced photomechanical waves (PMWs) enables endoscopic application by using an optical fiber for laser transmission. In our previous fiber system, a laser target, which was a black natural rubber film as a laser absorbing material covered with an optically transparent polyethylene terephthalate disk to confine the laser-induced plasma, was attached to the output end of a 1 mm core diameter quartz fiber. There were two problems in that system: 1) the outer diameter was large (~2.7 mm) and 2) available peak pressure rapidly decreased with increasing pulse number. In this study, we developed a new fiber delivery system to overcome these problems. As a laser absorbing material, we used a cap-type silicone rubber containing carbon black, into which the fiber output end can simply be inserted. The fiber end surface works to confine the laser-induced plasma. The outer diameter of the fiber system was reduced to ~1.4 mm. At an output laser fluence of 1.2 J/cm2, peak pressure of the first PMW pulse exceeded ~40 MPa. With successive 10 laser pulses, decreasing rate of the peak pressure was 22%, which was considerably lower than that with the previous fiber system (82%), enabling generation of at least successive 30 pulses of PMW with the same cap-type target. With this fiber system, we attempted transfer of plasmid DNA encoding EGFP (enhanced green fluorescence protein) to the rat skin as a test tissue in vivo, showing site-selective efficient gene expression.

  18. Congenital neutropenia: diagnosis, molecular bases and patient management

    Directory of Open Access Journals (Sweden)

    Chantelot Christine

    2011-05-01

    Full Text Available Abstract The term congenital neutropenia encompasses a family of neutropenic disorders, both permanent and intermittent, severe ( When neutropenia is detected, an attempt should be made to establish the etiology, distinguishing between acquired forms (the most frequent, including post viral neutropenia and auto immune neutropenia and congenital forms that may either be isolated or part of a complex genetic disease. Except for ethnic neutropenia, which is a frequent but mild congenital form, probably with polygenic inheritance, all other forms of congenital neutropenia are extremely rare and have monogenic inheritance, which may be X-linked or autosomal, recessive or dominant. About half the forms of congenital neutropenia with no extra-hematopoetic manifestations and normal adaptive immunity are due to neutrophil elastase (ELANE mutations. Some patients have severe permanent neutropenia and frequent infections early in life, while others have mild intermittent neutropenia. Congenital neutropenia may also be associated with a wide range of organ dysfunctions, as for example in Shwachman-Diamond syndrome (associated with pancreatic insufficiency and glycogen storage disease type Ib (associated with a glycogen storage syndrome. So far, the molecular bases of 12 neutropenic disorders have been identified. Treatment of severe chronic neutropenia should focus on prevention of infections. It includes antimicrobial prophylaxis, generally with trimethoprim-sulfamethoxazole, and also granulocyte-colony-stimulating factor (G-CSF. G-CSF has considerably improved these patients' outlook. It is usually well tolerated, but potential adverse effects include thrombocytopenia, glomerulonephritis, vasculitis and osteoporosis. Long-term treatment with G-CSF, especially at high doses, augments the spontaneous risk of leukemia in patients with congenital neutropenia.

  19. Experiencias y aprendizajes con juegos cooperativos

    Directory of Open Access Journals (Sweden)

    Evelyn Cerdas Agüero

    2013-03-01

    Full Text Available El presente trabajo tiene como objetivo presentar experiencias y aprendizajes que  han logrado algunos grupos de docentes con los que se ha trabajado por medio de talleres de juegos cooperativos para la paz. Los talleres se han facilitado desde la actividad de extensión Aula Activa: juegos cooperativos para la Educación para la Paz que se ha implementado en el  Instituto de Estudios Latinoamericanos (IDELA desde el 2006. En este trabajo  nos enfocamos en el trabajo con docentes del Ministerio de Educación Pública (MEP de Costa Rica, proceso que deja una serie de aprendizajes actitudinales, de valores, habilidades y cognocitivos.

  20. experiencias de investigación

    Directory of Open Access Journals (Sweden)

    Patricia Aranda G.

    2008-01-01

    Full Text Available El objetivo de este trabajo es contribuir a la discusión en torno a la construcción de una epidemiología sociocultural a partir del análisis de seis investigaciones realizadas en el Programa Salud y Sociedad de El Colegio de Sonora durante los últimos diez años. Todas ellas estudian aspectos relacionados con la prevención y detección oportuna del cáncer cervicouterino desde diferentes ángulos y perspectivas. La revisión de estas experiencias nos invita a distinguir diversos acercamientos entre la sociología, la antropología y la epidemiología, pero sobre todo a hacer hincapié en la necesaria complementariedad entre sus abordajes teórico- metodológicos.

  1. Una experiencia lexicográfica

    Directory of Open Access Journals (Sweden)

    José Aldemar Álvarez Valencia

    2006-01-01

    Full Text Available Las dinámicas actuales de las sociedades modernas y postmodernas hacen que haya una constante creación y flujo de unidades léxicas cuyo origen se hace cada vez más difícil de identificar. Este documento se propone reportar una experiencia investigativa en el área de la lexicografía que se llevó a cabo en algunos pueblos de la región de Cundinamarca. A través de grabaciones de audio de conversaciones informales, entrevistas y cuestionarios se buscó elaborar un glosario de naturaleza dialectal. Las conclusiones indican que debido a la movilidad de los habitantes de la ciudad de Bogotá hacia los pueblos de Cundinamarca y viceversa, es difuso determinar un vocabulario específico.

  2. Walter Benjamin: historia, experiencia y modernidad

    Directory of Open Access Journals (Sweden)

    Mario Alejandro Molano

    2014-01-01

    Full Text Available Desde finales del siglo XX, las investigaciones sobre modernidad, orientadas hacia distintos segmentos del campo cultural, han venido ganando un enorme terreno. Las obras de Walter Benjamin, leídas en esta perspectiva, cobran un gran valor. Se busca explorar cuatro temas benjaminianos: a algunos aspectos de su concepto de historia; b el concepto de experiencia, para mostrar su dimensión histórico-crítica con respecto al ascenso de la cultura moderna; c las afinidades entre el modo en que se desarrolla la visión alegórica en el drama barroco alemán y el modo en que Baudelaire afronta las problemáticas de la modernidad; d elementos de algunas formas culturales del arte moderno que entusiasman a Benjamin.

  3. Molecular materials and devices: developing new functional systems based on the coordination chemistry approach

    Directory of Open Access Journals (Sweden)

    Toma Henrique E.

    2003-01-01

    Full Text Available At the onset of the nanotechnology age, molecular designing of materials and single molecule studies are opening wide possibilities of using molecular systems in electronic and photonic devices, as well as in technological applications based on molecular switching or molecular recognition. In this sense, inorganic chemists are privileged by the possibility of using the basic strategies of coordination chemistry to build up functional supramolecular materials, conveying the remarkable chemical properties of the metal centers and the characteristics of the ancillary ligands. Coordination chemistry also provides effective self-assembly strategies based on specific metal-ligand affinity and stereochemistry. Several molecular based materials, derived from inorganic and metal-organic compounds are focused on this article, with emphasis on new supramolecular porphyrins and porphyrazines, metal-clusters and metal-polyimine complexes. Such systems are also discussed in terms of their applications in catalysis, sensors and molecular devices.

  4. Nanohashtag structures based on carbon nanotubes and molecular linkers

    Science.gov (United States)

    Frye, Connor W.; Rybolt, Thomas R.

    2018-03-01

    Molecular mechanics was used to study the noncovalent interactions between single-walled carbon nanotubes and molecular linkers. Groups of nanotubes have the tendency to form tight, parallel bundles (||||). Molecular linkers were introduced into our models to stabilize nanostructures with carbon nanotubes held in perpendicular orientations. Molecular mechanics makes it possible to estimate the strength of noncovalent interactions holding these structures together and to calculate the overall binding energy of the structures. A set of linkers were designed and built around a 1,3,5,7-cyclooctatetraene tether with two corannulene containing pincers that extend in opposite directions from the central cyclooctatetraene portion. Each pincer consists of a pairs of "arms." These molecular linkers were modified so that the "hand" portions of each pair of "arms" could close together to grab and hold two carbon nanotubes in a perpendicular arrangement. To illustrate the possibility of more complicated and open perpendicular CNTs structures, our primary goal was to create a model of a nanohashtag (#) CNT conformation that is more stable than any parallel CNT arrangements with bound linker molecules forming clumps of CNTs and linkers in non-hashtag arrangements. This goal was achieved using a molecular linker (C280H96) that utilizes van der Waals interactions to two perpendicular oriented CNTs. Hydrogen bonding was then added between linker molecules to augment the stability of the hashtag structure. In the hashtag structure with hydrogen bonding, four (5,5) CNTs of length 4.46 nm (18 rings) and four linkers (C276H92N8O8) stabilized the hashtag so that the average binding energy per pincer was 118 kcal/mol.

  5. Molecular beam detector on the MX7304 mass spectrometer base

    International Nuclear Information System (INIS)

    Akimov, V.M.; Rusin, L.Yu.; Tsyganov, F.A.

    1991-01-01

    A modified monitor for the MKh-7304 mass spectrometer installed in one of differentially evacuated chambers of the time-of-flight spectrometer. The limit vacuum under operational conditions is 10 -8 torr. The results of testing the molecular beams when recording time-of-flight spectra of Ar, Xe, N 2 are given. It is revealed that the vacuum system time conctant decrease as compared with the system with standard monitor gives an opportunity to register reliability the time-of-flight spectra of molecular beams

  6. Lectura crítica: tres experiencias venezolanas

    Directory of Open Access Journals (Sweden)

    Adolfo Herrera E.

    2015-01-01

    Full Text Available Las tres experiencias seleccionadas tienen que ver con la difusión de mensajes, lo que las introduce en un mecanismo de amplio espectro informativo, y esto podría llamarse el ingrediente popular.

  7. Full Length Research Paper LTR-retrotransposons-based molecular ...

    African Journals Online (AJOL)

    LTR-retrotransposons possess unique properties that make them appropriate for investigating relationships between closely related species and populations. The aim of the current study was to employ Ty1-copia group retrotransposons as molecular markers in cultivated Egyptian cottons, G. barbadense L. Restriction site ...

  8. Laser-based molecular spectroscopy for chemical analysis: laser fundamentals.

    NARCIS (Netherlands)

    Moore, D.S.; Vo-Dinh, T.; Velthorst, N.H.; Schrader, B.

    1996-01-01

    This report is 15th in a series on Spectrochemical Methods of Analysis issued by IUPAC Commission V.4. It is concerned with the fundamental properties of lasers as used in analytical molecular spectroscopy in the optical wavelength region. The present report has five main sections: Introduction to

  9. Molecular characterization of Cymbidium kanran cultivars based on ...

    African Journals Online (AJOL)

    Fifty-four Cymbidium kanran cultivars from China, Japan and Korea were examined and analyzed by using the successive screening of 3'-end extended random primer amplified polymorphic DNA (ERAPD) markers to determine their molecular diversity and relationships. In ERAPD analyses, the strandspecific DNA ...

  10. Molecular phylogenetic implications in Brassica napus based on ...

    Indian Academy of Sciences (India)

    Brassica napus L. (canola, rapeseed) is one of the most important oil crops in many countries (Abdelmigid 2012;. Fayyaz et al. 2014), and thought to have originated from a cross where the maternal donor was closely related to two diploid species, B. oleracea (CC, 2n = 18) and B. rapa (AA, 2n = 20). Here, molecular ...

  11. Molecular-based rapid inventories of sympatric diversity: A ...

    Indian Academy of Sciences (India)

    2012-10-15

    Oct 15, 2012 ... Molecular markers offer a universal source of data for quantifying biodiversity. DNA barcoding uses a standardized genetic marker and a curated reference database to identify known species and to reveal cryptic diversity within well- sampled clades. Rapid biological inventories, e.g. rapid assessment ...

  12. LTR-retrotransposons-based molecular markers in cultivated ...

    African Journals Online (AJOL)

    GRACE

    2006-07-03

    Jul 3, 2006 ... LTR-retrotransposons represent a standard component of the Gossypium Genome (Zaki and Abdel Ghany,. 2003). The analysis of the molecular existence and distribution of ancient and active LTR-retrotransposons, therefore, provides a comprehensive evaluation of the evolutionary history of Gossypium.

  13. Molecular characterization of Cymbidium kanran cultivars based on ...

    African Journals Online (AJOL)

    TUOYO

    2010-08-09

    Aug 9, 2010 ... Fifty-four Cymbidium kanran cultivars from China, Japan and Korea were examined and analyzed by using the successive screening of 3′-end extended random primer amplified polymorphic DNA (ERAPD) markers to determine their molecular diversity and relationships. In ERAPD analyses, the strand-.

  14. Molecular filter-based diagnostics in high speed flows

    Science.gov (United States)

    Elliott, Gregory S.; Samimy, MO; Arnette, Stephen A.

    1993-01-01

    The use of iodine molecular filters in nonintrusive planar velocimetry methods is examined. Detailed absorption profiles are obtained to highlight the effects that determine the profile shape. It is shown that pressure broadening induced by the presence of a nonabsorbing vapor can be utilized to significantly change the slopes bounding the absorbing region while remaining in the optically-thick regime.

  15. Molecular evaluations of thirty one clones of poplar based on RAPD and SSR molecular markers

    Directory of Open Access Journals (Sweden)

    Singh M.K.

    2014-01-01

    Full Text Available Poplar is an important tree species valued all over the world for its wood importance. Despite limited knowledge of the levels of genetic diversity and relatedness, their cultivation as a source of plywood is widespread. In order to facilitate reasoned scientific decisions on its management and conservation and prepare for selective breeding programme, genetic analysis of 31 genotypes was performed using RAPD and SSR molecular markers. Twenty six RAPD primers and 14 SSR primers amplified a total of 236 and 85 scoreable bands of which 86.44% and 86.02% were polymorphic. The mean coefficient of gene differentiation (Gst was 0.388 and 0.341 indicating that 61.2% and 65.9% of the genetic variation resided within the populations. Analysis of molecular variance (AMOVA indicated that majority of genetic variation (94.6% using RAPD and 89% using SSR occurred among genotypes, while the variation between the three groups (categorized as tall, medium and small plants height was 5.4% (using RAPD and 11% (using SSR. The dendrogram obtained from NJ and STRUCTURE analysis revealed splitting of genotypes into four clusters with clear distinction between short, medium and tall height genotypes, indicated that genetic differentiations measure with respect to RAPD and SSR. However, both the markers were equally useful in providing some understanding about the genetic relationship of different genotypes of poplar that are important in the conservation and exploitation of poplar genetic resources.

  16. [Development of molecular pharmacognosy in China based on bibliometric analysis].

    Science.gov (United States)

    Liu, Yang; Wang, Jun-Wen; Tong, Yuan-Yuan; Yang, Ce; Huang, Man-Ting; Lei, Lei; Li, Hai-Yan

    2016-03-01

    The method of bibliometrics was used to analyze the literature about the application of molecular biotechnique to pharmacognosy which were searched and obtained from the CNKI database and Shanghai intellectual property information platform from the year 1995 to 2015.It was found that 22 462 articles were published and the 63% were funded, 50 core institutions and 888 authors, 18 core journals were engaged in this subject.496 items of patents were authorized and 90 kinds of Chinese Materia Medica were involved.In the view of the quantity and quality of published literature, the scale and influence of journals, institutions, and the extent of subject categories have made remarkable achievement. Molecular pharmacognosy has completed the germination stage of a new subject, and has been in a relatively mature and stable development status. Copyright© by the Chinese Pharmaceutical Association.

  17. [Personalized urooncology based on molecular uropathology: what is the future?].

    Science.gov (United States)

    Dahl, E; Haller, F

    2013-07-01

    Targeted therapies and biomarker validation are key drivers in the advancement of personalized oncology which is a growing topic in all clinical areas. Compared with other professions, such as pulmonology and gynecology, development in urology has so far been retarded but has recently gained increasing momentum. A basis for this is the currently growing and in future accelerated application of new knowledge derived from molecular biology in the field of uropathology. The rapid gain of knowledge is driven by a whole new class of analytical methods, such as massively parallel sequencing (deep sequencing or next generation sequencing), which enables analysis of virtually a new universe of potential biomarkers. This article describes the emerging paradigm shift in molecular pathological diagnostics of urological tumors using the example of prostate cancer.

  18. Adsorbate-driven cooling of carbene-based molecular junctions

    Czech Academy of Sciences Publication Activity Database

    Foti, Giuseppe; Vázquez, Héctor

    2017-01-01

    Roč. 8, Oct (2017), s. 2060-2068 ISSN 2190-4286 R&D Projects: GA ČR GA15-19672S EU Projects: European Commission(XE) 702114 - HEATEXMOL Institutional support: RVO:68378271 Keywords : adsorbate * carbene * current-induced heating and cooling * molecular junction * vibrations Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 3.127, year: 2016

  19. Extending the molecular clutch beyond actin-based cell motility

    International Nuclear Information System (INIS)

    Havrylenko, Svitlana; Mezanges, Xavier; Batchelder, Ellen; Plastino, Julie

    2014-01-01

    Many cell movements occur via polymerization of the actin cytoskeleton beneath the plasma membrane at the front of the cell, forming a protrusion called a lamellipodium, while myosin contraction squeezes forward the back of the cell. In what is known as the ‘molecular clutch’ description of cell motility, forward movement results from the engagement of the acto-myosin motor with cell-matrix adhesions, thus transmitting force to the substrate and producing movement. However during cell translocation, clutch engagement is not perfect, and as a result, the cytoskeleton slips with respect to the substrate, undergoing backward (retrograde) flow in the direction of the cell body. Retrograde flow is therefore inversely proportional to cell speed and depends on adhesion and acto-myosin dynamics. Here we asked whether the molecular clutch was a general mechanism by measuring motility and retrograde flow for the Caenorhabditis elegans sperm cell in different adhesive conditions. These cells move by adhering to the substrate and emitting a dynamic lamellipodium, but the sperm cell does not contain an acto-myosin cytoskeleton. Instead the lamellipodium is formed by the assembly of major sperm protein, which has no biochemical or structural similarity to actin. We find that these cells display the same molecular clutch characteristics as acto-myosin containing cells. We further show that retrograde flow is produced both by cytoskeletal assembly and contractility in these cells. Overall this study shows that the molecular clutch hypothesis of how polymerization is transduced into motility via adhesions is a general description of cell movement regardless of the composition of the cytoskeleton. (paper)

  20. Electron dopable molecular wires based on the extended viologens

    Czech Academy of Sciences Publication Activity Database

    Kolivoška, Viliam; Gál, Miroslav; Pospíšil, Lubomír; Valášek, Michal; Hromadová, Magdaléna

    2011-01-01

    Roč. 13, č. 23 (2011), s. 11422-11429 ISSN 1463-9076 R&D Projects: GA ČR GA203/08/1157; GA ČR GA203/09/0705; GA AV ČR IAA400400802; GA MŠk(CZ) MEB041006 Institutional research plan: CEZ:AV0Z40400503; CEZ:AV0Z40550506 Keywords : electron transfer * spectroelectrochemistry * molecular wires Subject RIV: CG - Electrochemistry Impact factor: 3.573, year: 2011

  1. Extending the molecular clutch beyond actin-based cell motility.

    Science.gov (United States)

    Havrylenko, Svitlana; Mezanges, Xavier; Batchelder, Ellen; Plastino, Julie

    2014-10-01

    Many cell movements occur via polymerization of the actin cytoskeleton beneath the plasma membrane at the front of the cell, forming a protrusion called a lamellipodium, while myosin contraction squeezes forward the back of the cell. In what is known as the "molecular clutch" description of cell motility, forward movement results from the engagement of the acto-myosin motor with cell-matrix adhesions, thus transmitting force to the substrate and producing movement. However during cell translocation, clutch engagement is not perfect, and as a result, the cytoskeleton slips with respect to the substrate, undergoing backward (retrograde) flow in the direction of the cell body. Retrograde flow is therefore inversely proportional to cell speed and depends on adhesion and acto-myosin dynamics. Here we asked whether the molecular clutch was a general mechanism by measuring motility and retrograde flow for the Caenorhabditis elegans sperm cell in different adhesive conditions. These cells move by adhering to the substrate and emitting a dynamic lamellipodium, but the sperm cell does not contain an acto-myosin cytoskeleton. Instead the lamellipodium is formed by the assembly of Major Sperm Protein (MSP), which has no biochemical or structural similarity to actin. We find that these cells display the same molecular clutch characteristics as acto-myosin containing cells. We further show that retrograde flow is produced both by cytoskeletal assembly and contractility in these cells. Overall this study shows that the molecular clutch hypothesis of how polymerization is transduced into motility via adhesions is a general description of cell movement regardless of the composition of the cytoskeleton.

  2. Epidemiological bases and molecular mechanisms linking obesity, diabetes, and cancer.

    Science.gov (United States)

    Gutiérrez-Salmerón, María; Chocarro-Calvo, Ana; García-Martínez, José Manuel; de la Vieja, Antonio; García-Jiménez, Custodia

    2017-02-01

    The association between diabetes and cancer was hypothesized almost one century ago. Today, a vast number of epidemiological studies support that obese and diabetic populations are more likely to experience tissue-specific cancers, but the underlying molecular mechanisms remain unknown. Obesity, diabetes, and cancer share many hormonal, immune, and metabolic changes that may account for the relationship between diabetes and cancer. In addition, antidiabetic treatments may have an impact on the occurrence and course of some cancers. Moreover, some anticancer treatments may induce diabetes. These observations aroused a great controversy because of the ethical implications and the associated commercial interests. We report an epidemiological update from a mechanistic perspective that suggests the existence of many common and differential individual mechanisms linking obesity and type 1 and 2 diabetes mellitus to certain cancers. The challenge today is to identify the molecular links responsible for this association. Classification of cancers by their molecular signatures may facilitate future mechanistic and epidemiological studies. Copyright © 2016 SEEN. Publicado por Elsevier España, S.L.U. All rights reserved.

  3. Comprehensive characterization of molecular interactions based on nanomechanics.

    Directory of Open Access Journals (Sweden)

    Murali Krishna Ghatkesar

    Full Text Available Molecular interaction is a key concept in our understanding of the biological mechanisms of life. Two physical properties change when one molecular partner binds to another. Firstly, the masses combine and secondly, the structure of at least one binding partner is altered, mechanically transducing the binding into subsequent biological reactions. Here we present a nanomechanical micro-array technique for bio-medical research, which not only monitors the binding of effector molecules to their target but also the subsequent effect on a biological system in vitro. This label-free and real-time method directly and simultaneously tracks mass and nanomechanical changes at the sensor interface using micro-cantilever technology. To prove the concept we measured lipid vesicle (approximately 748*10(6 Da adsorption on the sensor interface followed by subsequent binding of the bee venom peptide melittin (2840 Da to the vesicles. The results show the high dynamic range of the instrument and that measuring the mass and structural changes simultaneously allow a comprehensive discussion of molecular interactions.

  4. De la experiencia universitaria a la actividad política profesional. Breves apuntes de una experiencia personal

    OpenAIRE

    Ibeas Vueltas, Nieves

    2013-01-01

    La autora comenta sus propias experiencias como feminista comprometida en dos esferas aparentemente diferentes e incompatibles, mostrando que, necesariamente, éstas se hallan estrechamente relacionadas. La autora ha empleado tanto su experiencia académica como personal para arrojar luz sobre la persistente invisibilidad de las mujeres en nuestra cultura, pese a su creciente presencia en las actividades políticas. Las mujeres siguen sin ser percibidas como individuos; no sólo los hombres sino ...

  5. Drug Repositioning by Kernel-Based Integration of Molecular Structure, Molecular Activity, and Phenotype Data

    Science.gov (United States)

    Wang, Yongcui; Chen, Shilong; Deng, Naiyang; Wang, Yong

    2013-01-01

    Computational inference of novel therapeutic values for existing drugs, i.e., drug repositioning, offers the great prospect for faster and low-risk drug development. Previous researches have indicated that chemical structures, target proteins, and side-effects could provide rich information in drug similarity assessment and further disease similarity. However, each single data source is important in its own way and data integration holds the great promise to reposition drug more accurately. Here, we propose a new method for drug repositioning, PreDR (Predict Drug Repositioning), to integrate molecular structure, molecular activity, and phenotype data. Specifically, we characterize drug by profiling in chemical structure, target protein, and side-effects space, and define a kernel function to correlate drugs with diseases. Then we train a support vector machine (SVM) to computationally predict novel drug-disease interactions. PreDR is validated on a well-established drug-disease network with 1,933 interactions among 593 drugs and 313 diseases. By cross-validation, we find that chemical structure, drug target, and side-effects information are all predictive for drug-disease relationships. More experimentally observed drug-disease interactions can be revealed by integrating these three data sources. Comparison with existing methods demonstrates that PreDR is competitive both in accuracy and coverage. Follow-up database search and pathway analysis indicate that our new predictions are worthy of further experimental validation. Particularly several novel predictions are supported by clinical trials databases and this shows the significant prospects of PreDR in future drug treatment. In conclusion, our new method, PreDR, can serve as a useful tool in drug discovery to efficiently identify novel drug-disease interactions. In addition, our heterogeneous data integration framework can be applied to other problems. PMID:24244318

  6. MOLECULAR-DYNAMICS SIMULATIONS OF CARBOHYDRATE-BASED SURFACTANTS IN SURFACTANT WATER OIL SYSTEMS

    NARCIS (Netherlands)

    VANBUUREN, AR; BERENDSEN, HJC

    Molecular dynamics simulations of two monolayers of carbohydrate-based surfactants (decyl alpha-glucoside and decyl beta-glucoside) at the interface between liquid decane and liquid water have been performed with the purpose to study the properties of these monolayers on a molecular and atomic

  7. Molecular modeling of protonic acid doping of emeraldine base polyaniline for chemical sensors

    NARCIS (Netherlands)

    Chen, X.; Yuan, C.A.; Wong, C.K.Y.; Ye, H.; Leung, S.Y.Y.; Zhang, G.

    2012-01-01

    We proposed a molecular modeling methodology to study the protonic acid doping of emeraldine base polyaniline which can used in gas detection. The commercial forcefield COMPASS was used for the polymer and protonic acid molecules. The molecular model, which is capable of representing the polyaniline

  8. Gestión del marketing sensorial sobre la experiencia del consumidor

    Directory of Open Access Journals (Sweden)

    Leonardo Ortegón-Cortázar

    2016-01-01

    Full Text Available El rápido desarrollo de mercados con productos competitivos de difícil diferenciación y consumidores mejor informados que demandan experiencias memorables, justifican estudiar los elementos sensoriales que pueden potenciar e influir positivamente sobre dichas experiencias. El objetivo de este artículo es analizar el estado del arte respecto a la gestión y uso del marketing sensorial sobre la experiencia del consumidor. El diseño de investigación es no experimental documental, con un tipo de estudio descriptivo, empleando fuentes de recolección de información secundarias, mediante un arqueo bibliográfico de revistas de impacto que figuran en bases de datos de libre acceso. Los resultados revelan la dominancia del sentido de la visión sobre la persuasión y las actividades de marketing, mientras que el sentido del olfato demuestra mayor influencia sobre el nivel de recuerdo y evocación de información. Se concluye la utilidad de jerarquizar por nivel de influencia las actividades de estimulación sensorial en marketing a partir del funcionamiento y participación de los sentidos humanos y poder combinar dichas estimulaciones como medio para maximizar la experiencia del consumidor y distinguir la oferta de valor, considerando el grado de diferenciación, la favorabilidad y la fuerza de la actividad sensorial basada en planeación estratégica empresarial.

  9. El trabajo colegiado, un espacio para narrar las experiencias desde la práctica docente

    Directory of Open Access Journals (Sweden)

    Maríadel Rosario Landín Miranda

    2016-01-01

    Full Text Available Gestionar el aprendizaje y reaprendizaje durante el profesorado es todo un reto y todo un campo de estudio, por ello, en este trabajo, presentamos nuestra experiencia en la implementación de un proyecto de intervención que tuvo como propósito principal, generar un espacio colegiado para el aprendizaje de las experiencias docentes. El proyecto se implementó en la Escuela Secundaria Artículo 3° de Poza Rica, Veracruz, México, durante el periodo de agosto de 2014 a julio de 2015. La metodología base usada para el desarrollo del proyecto, fue la metodología APRA (Acceso, Permanencia y Rendimiento Académico, que es una propuesta de intervención que considera los elementos fundamentales que apoyan los procesos sistemáticos de cambio y mejora institucional. La estrategia de trabajo transversal empleada durante la intervención fue la narrativa, apoyada de otras estrategias, como el cuaderno docente, la narración de experiencias docentes, el trabajo colegiado con retroalimentación grupal y la autoevaluación.

  10. Experiencias con Ipads en la escuela primaria

    Directory of Open Access Journals (Sweden)

    Martin Ebner

    2014-01-01

    Full Text Available Los ordenadores-tablet están acaparando toda la atención en estos momentos y forman parte de nuestra vida cotidiana. Por ello, no es de extrañar que en el ámbito educativo se hayan arbitrado fórmulas para incorporarlos en las aulas. La presente investigación pretende mostrar las estrategias llevadas a cabo en determinadas experiencias con iPads en escuelas primarias austriacas. Por un lado, se describe el desarrollo de las aplicaciones (apps educativas apropiadas para su empleo en aulas. Y por otro, cada lección apoyada en las tecnologías es analizada y evaluada desde una perspectiva técnica. Las aportaciones más representativas de la investigación evidencian las diversas fórmulas de utilización de este tipo de ordenadores para promover una influencia positiva en la enseñanza, también se apuntan recomendaciones prácticas sobre cómo deberían ser usados en aulas.

  11. EXPERIENCIA INTEGRADORA PARA EDUCACIÓN AMBIENTAL

    Directory of Open Access Journals (Sweden)

    Jorge F. Coronel

    2015-01-01

    Full Text Available En este trabajo se relacionó la práctica experimental de laboratorio co n el análisis de problemas ambientales. El objetivo de este trabajo es analizar una propuesta que vinculó el trabajo experimental con la situación del ambiente local para promover el cuidado de la naturaleza y su uso con sostenibilidad . Esta estrategia brindó un enfoque integrador aportando a los alumnos de profesorado una alternativa de aprendizaje con exper iencias sencillas para el estudio cualitativo de l ambiente local y motivar a l análisis de problemas asociad o s. Las experiencias permitieron caracterizar las muestras de suelo, agua y aire del lugar de residencia de los alumnos. La información experimental obtenida potenció la discusión de la situación ambiental actual. E l enfoque de enseñanza basado en problemas socio - científicos posibilit ó la visión interdisciplinar del tema , redimensionando valores y acciones para el cuidado ambiental y el desarrollo sustentable.

  12. Experiencias de adolescentes embarazadas en control prenatal

    Directory of Open Access Journals (Sweden)

    Hilda Evelia Prías-Vanegas

    2009-01-01

    Full Text Available Objetivo: describir e interpretar las experiencias relacionadas con los sentimientos e ideas experimentados por las adolescentes al conocer su estado de embarazo. Método: se trabajó con un grupo de 22 adolescentes de instituciones públicas de I nivel de salud de Sincelejo, Colombia. El estudio, realizado en 2005, se abordó desde un enfoque cualitativo, con información recogida en entrevistas personales, grabadas con consentimiento de las jóvenes. Resultados: el embarazo genera en la adolescente sentimientos de displacer relacionados con miedo, tristeza, dolor, sufrimiento, culpa, vergüenza y decepción, acompañados de ideas de negación, evasión, duda, arrepentimiento y deseos de abortar, los cuales no aparecen cuando la adolescente cuenta con el apoyo de su compañero sentimental o el de sus padres. Conclusión: las adolescentes necesitan apoyo, comprensión y ayuda, dado que están más sensibles, lábiles, inseguras y con baja autoestima, situación que requiere que el equipo de salud desarrolle y muestre competencias en el área humanística, acercamiento personal, empatía y trato humanizado e individualizado en la atención de la población de adolescentes embarazadas.

  13. BASES MOLECULARES DA ABSORÇÃO DO FERRO

    OpenAIRE

    A. A. MACHADO; C. IZUMI; O. de FREITAS

    2009-01-01

    O ferro é um elemento essencial a todos os organismos vivos e alterações em sua homeostase resultam em quadro de deficiência ou acúmulo, ambos com alta prevalência e relevância clínica. A última década foi marcada pela geração de conhecimentos importantes, que estão contribuindo para a elucidação dos mecanismos moleculares da homeostase do ferro. Foram identificadas ...

  14. Molecular interactions of nucleic acid bases. From ab initio calculations to molecular dynamics simulations

    Czech Academy of Sciences Publication Activity Database

    Šponer, Jiří

    2002-01-01

    Roč. 223, - (2002), s. 212 ISSN 0065-7727. [Annual Meeting of the American Chemistry Society /223./. 07.04.2002-11.04.2002, Orlando ] Institutional research plan: CEZ:AV0Z5004920 Keywords : quantum chemistry * base pairing * base stacking Subject RIV: BO - Biophysics

  15. Hybrid nanomembrane-based capacitors for the determination of the dielectric constant of semiconducting molecular ensembles.

    Science.gov (United States)

    Petrini, Paula Andreia; Lopes da Silva, Ricardo Magno; de Oliveira, Rafael Furlan; Merces, Leandro; Bufon, Carlos César Bof

    2018-04-06

    Considerable advances in the field of molecular electronics have been achieved over the recent years. One persistent challenge, however, is the exploitation of the electronic properties of molecules fully integrated into devices. Typically, the molecular electronic properties are investigated using sophisticated techniques incompatible with a practical device technology, such as the scanning tunneling microscope (STM). The incorporation of molecular materials in devices is not a trivial task since the typical dimensions of electrical contacts are much larger than the molecular ones. To tackle this issue, we report on hybrid capacitors using mechanically-compliant nanomembranes to encapsulate ultrathin molecular ensembles for the investigation of molecular dielectric properties. As the prototype material, copper (II) phthalocyanine (CuPc) has been chosen as information on its dielectric constant (kCuPc) at the molecular scale is missing. Here, hybrid nanomembrane-based capacitors containing metallic nanomembranes, insulating Al2O3 layers, and the CuPc molecular ensemble have been fabricated and evaluated. The Al2O3 is used to prevent short circuits through the capacitor plates as the molecular layer is considerably thin (< 30 nm). From the electrical measurements of devices with molecular layers of different thicknesses, the CuPc dielectric constant has been reliably determined (kCuPc = 4.5 ± 0.5). These values suggest a mild contribution of molecular orientation in the CuPc dielectric properties. The reported nanomembrane-based capacitor is a viable strategy for the dielectric characterization of ultrathin molecular ensembles integrated into a practical, real device technology. © 2018 IOP Publishing Ltd.

  16. Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation.

    Science.gov (United States)

    Komeiji, Yuto; Ishikawa, Takeshi; Mochizuki, Yuji; Yamataka, Hiroshi; Nakano, Tatsuya

    2009-01-15

    Fragment Molecular Orbital based-Molecular Dynamics (FMO-MD, Komeiji et al., Chem Phys Lett 2003, 372, 342) is an ab initio MD method suitable for large molecular systems. Here, FMO-MD was implemented to conduct full quantum simulations of chemical reactions in explicit solvation. Several FMO-MD simulations were performed for a sphere of water to find a suitable simulation protocol. It was found that annealing of the initial configuration by a classical MD brought the subsequent FMO-MD trajectory to faster stabilization, and also that use of bond constraint in the FMO-MD heating stage effectively reduced the computation time. Then, the blue moon ensemble method (Sprik and Ciccotti, J Chem Phys 1998, 109, 7737) was implemented and was tested by calculating free energy profiles of the Menschutkin reaction (H3N + CH3Cl --> +H3NCH3 + Cl-) in the presence and absence of the solvent water via FMO-MD. The obtained free energy profiles were consistent with the Hammond postulate in that stabilization of the product by the solvent, namely hydration of Cl-, shifted the transition state to the reactant-side. Based on these FMO-MD results, plans for further improvement of the method are discussed. Copyright 2008 Wiley Periodicals, Inc.

  17. Fishing the molecular bases of Treacher Collins syndrome.

    Directory of Open Access Journals (Sweden)

    Andrea M J Weiner

    Full Text Available Treacher Collins syndrome (TCS is an autosomal dominant disorder of craniofacial development, and mutations in the TCOF1 gene are responsible for over 90% of TCS cases. The knowledge about the molecular mechanisms responsible for this syndrome is relatively scant, probably due to the difficulty of reproducing the pathology in experimental animals. Zebrafish is an emerging model for human disease studies, and we therefore assessed it as a model for studying TCS. We identified in silico the putative zebrafish TCOF1 ortholog and cloned the corresponding cDNA. The derived polypeptide shares the main structural domains found in mammals and amphibians. Tcof1 expression is restricted to the anterior-most regions of zebrafish developing embryos, similar to what happens in mouse embryos. Tcof1 loss-of-function resulted in fish showing phenotypes similar to those observed in TCS patients, and enabled a further characterization of the mechanisms underlying craniofacial malformation. Besides, we initiated the identification of potential molecular targets of treacle in zebrafish. We found that Tcof1 loss-of-function led to a decrease in the expression of cellular proliferation and craniofacial development. Together, results presented here strongly suggest that it is possible to achieve fish with TCS-like phenotype by knocking down the expression of the TCOF1 ortholog in zebrafish. This experimental condition may facilitate the study of the disease etiology during embryonic development.

  18. Fishing the molecular bases of Treacher Collins syndrome.

    Science.gov (United States)

    Weiner, Andrea M J; Scampoli, Nadia L; Calcaterra, Nora B

    2012-01-01

    Treacher Collins syndrome (TCS) is an autosomal dominant disorder of craniofacial development, and mutations in the TCOF1 gene are responsible for over 90% of TCS cases. The knowledge about the molecular mechanisms responsible for this syndrome is relatively scant, probably due to the difficulty of reproducing the pathology in experimental animals. Zebrafish is an emerging model for human disease studies, and we therefore assessed it as a model for studying TCS. We identified in silico the putative zebrafish TCOF1 ortholog and cloned the corresponding cDNA. The derived polypeptide shares the main structural domains found in mammals and amphibians. Tcof1 expression is restricted to the anterior-most regions of zebrafish developing embryos, similar to what happens in mouse embryos. Tcof1 loss-of-function resulted in fish showing phenotypes similar to those observed in TCS patients, and enabled a further characterization of the mechanisms underlying craniofacial malformation. Besides, we initiated the identification of potential molecular targets of treacle in zebrafish. We found that Tcof1 loss-of-function led to a decrease in the expression of cellular proliferation and craniofacial development. Together, results presented here strongly suggest that it is possible to achieve fish with TCS-like phenotype by knocking down the expression of the TCOF1 ortholog in zebrafish. This experimental condition may facilitate the study of the disease etiology during embryonic development.

  19. Specific interactions and binding energies between thermolysin and potent inhibitors: molecular simulations based on ab initio molecular orbital method.

    Science.gov (United States)

    Hirakawa, Tatsuya; Fujita, Seiya; Ohyama, Tatsuya; Dedachi, Kenichi; Khan, Mahmud Tareq Hassan; Sylte, Ingebrigt; Kurita, Noriyuki

    2012-03-01

    Biochemical functions of the metalloprotease thermolysin (TLN) are controlled by various inhibitors. In a recent study we identified 12 compounds as TLN inhibitors by virtual screening and in vitro competitive binding assays. However, the specific interactions between TLN and these inhibitors have not been clarified. We here investigate stable structures of the solvated TLN-inhibitor complexes by classical molecular mechanics simulations and elucidate the specific interactions between TLN and these inhibitors at an electronic level by using ab initio fragment molecular orbital (FMO) calculations. The calculated binding energies between TLN and the inhibitors are qualitatively consistent with the experimental results, and the FMO results elucidate important amino acid residues of TLN for inhibitor binding. Based on the calculated results, we propose a novel potent inhibitor having a large binding affinity to TLN. Copyright © 2011 Elsevier Inc. All rights reserved.

  20. Molecular basis of Acute Myelogenous Leukemia As bases moleculares da leucemia mielóide aguda

    Directory of Open Access Journals (Sweden)

    Eduardo M. Rego

    2002-01-01

    Full Text Available Acute Myelogenous Leukemia (AML is frequently associated with recurring chromosomal translocations, which lead to the fusion of two genes encoding transcription factors. As the moieties of these fusion proteins retain part of the functional domains of the wild-type proteins, they may interfere directly or indirectly with the transcriptional regulation of the leukemic cell, conferring survival advantage. The majority of the transcription factors commonly involved in recurring chromosomal translocations may be grouped in one of the following families: core binding factor (CBF, retinoic acid receptor alpha (RARalpha, homeobox (HOX family, and mixed lineage leukemia (MLL. In vivo analysis of the molecular basis of leukemogenesis through the generation of transgenic mouse models revealed that a common theme is the recruitment of transcriptional co-activators and co-repressors by these fusion proteins. However, the expression of the fusion protein is not sufficient to induce full blown leukemia, as evidenced in part by the long latencies required for disease development in the transgenic models of leukemia, and therefore, second mutagenic events may contribute to AML pathogenesis.A leucemia mielóide aguda (LMA está freqüentemente associada a translocações cromossômicas recorrentes. Em muitos casos, os genes presentes nos pontos de quebra cromossômica são conhecidos e, quase todos codificam para fatores de transcrição. O gene híbrido, resultante da justaposição de exons de genes distintos, codifica para proteínas de fusão. Como estas retêm a maior parte dos domínios funcionais das proteínas selvagens, elas interferem direta ou indiretamente com regulação da transcrição gênica, conferindo vantagem à sobrevivência das células leucêmicas. A maioria dos fatores de transcrição afetados pelas translocações cromossômicas associadas a LMA pode ser agrupada numa das seguintes famílias: dos core binding factors (CBF, do receptor

  1. Molecular MR Imaging of CD44 in Breast Cancer with Hyaluronan-Based Contrast Agents

    Science.gov (United States)

    2009-09-01

    both Gd groups for MR imaging and cytotoxic moieties can be used as a unique biocompatible platform for theranostic applications in breast cancer ...TITLE: Molecular MR Imaging of CD44 in Breast Cancer with Hyaluronan-Based Contrast Agents PRINCIPAL INVESTIGATOR: Dmitri Artemov, Ph.D...AUG 2009 - 4. TITLE AND SUBTITLE Molecular MR Imaging of CD44 in Breast Cancer with Hyaluronan-Based Contrast Agents 5a. CONTRACT

  2. De mis apreciaciones ingenuas sobre las drogas, a las basadas en la experiencia de 30 años como terapeuta From my naive opinions on drugs to my present considerations based on 30 years of experience as therapist

    Directory of Open Access Journals (Sweden)

    Ricardo González Menéndez

    2004-04-01

    Full Text Available Con el propósito de argumentar su total rechazo actual a las ingenuas concepciones sobre las drogas que explicaron su inicial subvaloración e indiferencia profesional ante el alcoholismo y otras adicciones durante sus 10 primeros años de ejercicio, el autor reflexiona sobre algunas vivencias y conocimientos adquiridos durante sus últimos 30 años como jefe de un servicio docente especializado en adicciones. Parte de la inferencia de que tal vez otros facultativos y técnicos del equipo de salud pudieran tener concepciones similares, que podría en algún grado contribuir a modificar con sus experiencias, y pretende también, mediante el uso de un lenguaje asequible y muchas veces coloquial, transmitir al Médico de Familia informaciones (y alguna bibliografía básica que pudieran ser de cierto valor para sus trascendentes gestiones comunitarias de educación para la salud, orientadas a la promoción de estilos de vida saludables y a la prevención del alcoholismo y otras drogadicciones, afecciones cuya significación humana considera solamente comparable con las guerras, las hambrunas y la miseria extrema.With the objective of explaining his complete rejection to the naive conceptions about drugs that explained his initial underestimations and professional indifference toward alcohol consumption and other addictions during his first 10 years of medical practice, the authors makes reflections on some of his personal experience and adquired knowledge duing his last 30 working years as head of a teaching service specialized on addictions. He takes as a basis the possibility that maybe other physicians and technicians of the health team might have conceptions similar to those that he had before and in some way, he could help to change them by explaining these persons his own experience in this regard. He also attempts to transfer the family physician in a colloquial and accesible language the information (and some basic bibliography that may be

  3. Accelerating convergence of molecular dynamics-based structural relaxation

    DEFF Research Database (Denmark)

    Christensen, Asbjørn

    2005-01-01

    the influence of spectral properties and dimensionality of the molecular system on the algorithm efficiency. We test two algorithms, the MinMax and Lanczos, for spectral estimation from an MD trajectory, and use this to derive a practical scheme of time step adaptation in MD relaxation algorithms to improve...... efficiency. We also discuss the implementation aspects. Secondly, we explore the final state refinement acceleration by a combination with the conjugate gradient technique, where the key ingredient is an implicit corrector step. Finally, we test the feasibility of passive Hessian matrix accumulation from...... an MD trajectory, as another route for final phase acceleration. Our suggestions may be implemented within most MD quench implementations with a few, straightforward lines of code, thus maintaining the appealing simplicity of the MD quench algorithms. In this paper, we also bridge the conceptual gap...

  4. Molecular bases of cellular senescence: Hayflick phenomenon 50 years later

    Directory of Open Access Journals (Sweden)

    Patrycja Sosińska

    2016-03-01

    Full Text Available Normal human somatic cells have strictly limited proliferative capacity and reach a state of senescence when it becomes exhausted. It is believed that senescence is a response to extensive and irreparable DNA injury, localized in telomeric and/or non-telomeric regions of the genome. Main cause of this damage is oxidative stress, increasing due to deteriorated function of mitochondria. Senescent cells accumulate in tissues during aging, which is causatively linked with the development of various pathologies in elderly individuals, including cancer. This paper, prepared exactly 50 years after Leonard Hayflick’s discovery of the relationship between cellular senescence and organismal aging is aimed at presenting the current knowledge about molecular determinants of senescence, with particular emphasis paid to the role of oxidative stress, effectors of senescence at the level of cell cycle, markers of this phenomenon, and the effect of senescent cells on the development of certain age-related diseases.

  5. ChemPreview: an augmented reality-based molecular interface.

    Science.gov (United States)

    Zheng, Min; Waller, Mark P

    2017-05-01

    Human computer interfaces make computational science more comprehensible and impactful. Complex 3D structures such as proteins or DNA are magnified by digital representations and displayed on two-dimensional monitors. Augmented reality has recently opened another door to access the virtual three-dimensional world. Herein, we present an augmented reality application called ChemPreview with the potential to manipulate bio-molecular structures at an atomistic level. ChemPreview is available at https://github.com/wallerlab/chem-preview/releases, and is built on top of the Meta 1 platform https://www.metavision.com/. ChemPreview can be used to interact with a protein in an intuitive way using natural hand gestures, thereby making it appealing to computational chemists or structural biologists. The ability to manipulate atoms in real world could eventually provide new and more efficient ways of extracting structural knowledge, or designing new molecules in silico. Copyright © 2017 Elsevier Inc. All rights reserved.

  6. Initiating Heavy-atom Based Phasing by Multi-Dimensional Molecular Replacement

    DEFF Research Database (Denmark)

    Pedersen, Bjørn Panyella; Gourdon, Pontus; Liu, Xiangyu

    2014-01-01

    -based approaches, which however may fail when only poorly diffracting derivative crystals are available, as often the case for e.g. membrane proteins. Here we present an approach for heavy atom site identification based on a Molecular Replacement Parameter Matrix (MRPM) search. It involves an n-dimensional search...... to test a wide spectrum of molecular replacement parameters, such as clusters of different conformations. The result is scored by the ability to identify heavy-atom positions, from anomalous difference Fourier maps, that allow meaningful phases to be determined. The strategy was successfully applied...... but correct molecular replacement solutions with maximum contrast to prime experimental phasing efforts....

  7. Genetic diversity analysis of common beans based on molecular markers

    Directory of Open Access Journals (Sweden)

    Homar R. Gill-Langarica

    2011-01-01

    Full Text Available A core collection of the common bean (Phaseolus vulgaris L., representing genetic diversity in the entire Mexican holding, is kept at the INIFAP (Instituto Nacional de Investigaciones Forestales, Agricolas y Pecuarias, Mexico Germplasm Bank. After evaluation, the genetic structure of this collection (200 accessions was compared with that of landraces from the states of Oaxaca, Chiapas and Veracruz (10 genotypes from each, as well as a further 10 cultivars, by means of four amplified fragment length polymorphisms (AFLP +3/+3 primer combinations and seven simple sequence repeats (SSR loci, in order to define genetic diversity, variability and mutual relationships. Data underwent cluster (UPGMA and molecular variance (AMOVA analyses. AFLP analysis produced 530 bands (88.5% polymorphic while SSR primers amplified 174 alleles, all polymorphic (8.2 alleles per locus. AFLP indicated that the highest genetic diversity was to be found in ten commercial-seed classes from two major groups of accessions from Central Mexico and Chiapas, which seems to be an important center of diversity in the south. A third group included genotypes from Nueva Granada, Mesoamerica, Jalisco and Durango races. Here, SSR analysis indicated a reduced number of shared haplotypes among accessions, whereas the highest genetic components of AMOVA variation were found within accessions. Genetic diversity observed in the common-bean core collection represents an important sample of the total Phaseolus genetic variability at the main Germplasm Bank of INIFAP. Molecular marker strategies could contribute to a better understanding of the genetic structure of the core collection as well as to its improvement and validation.

  8. Transforming bases to bytes: Molecular computing with DNA

    Indian Academy of Sciences (India)

    Despite the popular image of silicon-based computers for computation, an embryonic field of mole- cular computation is emerging, where molecules in solution perform computational ..... [4] Mao C, Sun W, Shen Z and Seeman N C 1999. A nanomechanical device based on the B-Z transition of DNA; Nature 397 144–146.

  9. Molecular-based recursive partitioning analysis model for glioblastoma in the temozolomide era a correlative analysis based on nrg oncology RTOG 0525

    NARCIS (Netherlands)

    Bell, Erica Hlavin; Pugh, Stephanie L.; McElroy, Joseph P.; Gilbert, Mark R.; Mehta, Minesh; Klimowicz, Alexander C.; Magliocco, Anthony; Bredel, Markus; Robe, Pierre|info:eu-repo/dai/nl/413970957; Grosu, Anca L.; Stupp, Roger; Curran, Walter; Becker, Aline P.; Salavaggione, Andrea L.; Barnholtz-Sloan, Jill S.; Aldape, Kenneth; Blumenthal, Deborah T.; Brown, Paul D.; Glass, Jon; Souhami, Luis; Lee, R. Jeffrey; Brachman, David; Flickinger, John; Won, Minhee; Chakravarti, Arnab

    2017-01-01

    IMPORTANCE: There is a need for a more refined, molecularly based classification model for glioblastoma (GBM) in the temozolomide era. OBJECTIVE: To refine the existing clinically based recursive partitioning analysis (RPA) model by incorporating molecular variables. DESIGN, SETTING, AND

  10. Establishment of a Molecular Serotyping Scheme and a Multiplexed Luminex-Based Array for Enterobacter aerogenes.

    Science.gov (United States)

    Guo, Xi; Wang, Min; Wang, Lu; Wang, Yao; Chen, Tingting; Wu, Pan; Chen, Min; Liu, Bin; Feng, Lu

    2018-01-01

    Serotyping based on surface polysaccharide antigens is important for the clinical detection and epidemiological surveillance of pathogens. Polysaccharide gene clusters (PSgcs) are typically responsible for the diversity of bacterial surface polysaccharides. Through whole-genome sequencing and analysis, eight putative PSgc types were identified in 23 Enterobacter aerogenes strains from several geographic areas, allowing us to present the first molecular serotyping system for E. aerogenes . A conventional antigenic scheme was also established and correlated well with the molecular serotyping system that was based on PSgc genetic variation, indicating that PSgc-based molecular typing and immunological serology provide equally valid results. Further, a multiplex Luminex-based array was developed, and a double-blind test was conducted with 97 clinical specimens from Shanghai, China, to validate our array. The results of these analyses indicated that strains containing PSgc4 and PSgc7 comprised the predominant groups. We then examined 86 publicly available E. aerogenes strain genomes and identified an additional seven novel PSgc types, with PSgc10 being the most abundant type. In total, our study identified 15 PSgc types in E. aerogenes , providing the basis for a molecular serotyping scheme. From these results, differing epidemic patterns were identified between strains that were predominant in different regions. Our study highlights the feasibility and reliability of a serotyping system based on PSgc diversity, and for the first time, presents a molecular serotyping system, as well as an antigenic scheme for E. aerogenes , providing the basis for molecular diagnostics and epidemiological surveillance of this important emerging pathogen.

  11. Descifrando las bases moleculares de la resistencia cuantitativa

    Directory of Open Access Journals (Sweden)

    Camilo Lopez

    2011-05-01

    Full Text Available Uno de los factores mas importantes que afectan los cultivos son las enfermedades ocasionadas por los patógenos. La resistencia vegetal ha sido clásicamente dividida en dos tipos: i competa, vertical o cualitativa que es gobernada por un solo gen y ii incompleta, horizontal o cuantitativa la cual es gobernada por varios genes. Aunque la resistencia cuantitativa provee resistencia de amplio espectro y es durable, los mecanismo moleculares subyacentes no han sido estudiados en detalle. En esta revisión se propone un modelo basado en la co-localización de genes similares a los clásicos genes de resistencia cualitativa con QTLs (Quantitative Trait Loci para explicar el mecanismo involucrado en el reconocimiento del patógeno durante la resistencia cuantitativa. Además se presenta información acerca del progreso obtenido en los últimos tres años para entender este tipo de resistencia, que culminó con la clonación de varios genes asociados a la resistencia cuantitativa. En conjunto, estos datos proveen nuevas luces sobre la naturaleza genética de este tipo de resistencia y de cómo puede ser empleada en programas de mejoramiento genético.

  12. Molecular Bases and Phenotypic Determinants of Aromatase Excess Syndrome

    Directory of Open Access Journals (Sweden)

    Maki Fukami

    2012-01-01

    Full Text Available Aromatase excess syndrome (AEXS is a rare autosomal dominant disorder characterized by gynecomastia. This condition is caused by overexpression of CYP19A1 encoding aromatase, and three types of cryptic genomic rearrangement around CYP19A1, that is, duplications, deletions, and inversions, have been identified in AEXS. Duplications appear to have caused CYP19A1 overexpression because of an increased number of physiological promoters, whereas deletions and inversions would have induced wide CYP19A1 expression due to the formation of chimeric genes consisting of a noncoding exon(s of a neighboring gene and CYP19A1 coding exons. Genotype-phenotype analysis implies that phenotypic severity of AEXS is primarily determined by the expression pattern of CYP19A1 and the chimeric genes and by the structural property of the fused exons with a promoter function (i.e., the presence or the absence of a natural translation start codon. These results provide novel information about molecular mechanisms of human genetic disorders and biological function of estrogens.

  13. Assessing ligand efficiencies using template-based molecular ...

    Indian Academy of Sciences (India)

    Keywords. TIBO; structure based drug design (SBDD); template; Tabu-clustering; HIV-1 reverse transcriptase (HIVRT); non-nucleoside reverse transcriptase inhibitor (NNRTI); pIC50; multiple linear regression (MLR); artificial neural network (ANN).

  14. La experiencia de la maternidad en mujeres feministas

    Directory of Open Access Journals (Sweden)

    Natalie Sánchez Benítez

    2016-01-01

    Full Text Available El siguiente artículo sitúa sus relexiones sobre la maternidad desde el feminismo y describe cuáles son las e xperiencias de la maternidad cuando se es mujer feminista, para el caso especí- ico de la organización Casa de la Mujer. Los ejes de análisis son: i la experiencia ambivalente del deseo; ii las experiencias de exclusión y vulneración; iii pareja y crianza, encuentros y desencuentros; y iv autonomía. Se concluye que en la experiencia hay varios elementos que potencian la reconiguración subjetiva de las mujeres madres y no madres, feministas y no feministas.

  15. Bases biomoleculares do fotoenvelhecimento Molecular basis of photoaging

    Directory of Open Access Journals (Sweden)

    Suelen Montagner

    2009-07-01

    Full Text Available Com o aumento da expectativa de vida, o estudo do processo de envelhecimento orgânico tem sido estimulado. O envelhecimento da pele, órgão que espelha os sinais do tempo, é processo de deterioração progressiva, tempo-dependente, e pode ser intensificado pela exposição solar, então designado fotoenvelhecimento. O dano das radiações sobre diversas estruturas celulares e cutâneas leva a alterações morfológicas nesses componentes, fruto de modificações biomoleculares. Muitas pesquisas são desenvolvidas com o intuito de combater ou minimizar os efeitos do fotoenvelhecimento, porém a principal estratégia nesse sentido continua sendo a prevenção, só conseguida pelo progressivo desvendar dos mecanismos fisiopatogênicos envolvidos nesse processo.As a result of the increase in life expectancy, the study of the organic process of aging has been stimulated. Skin ageing, which reflects the signs of time, is a time-dependent process of progressive deterioration that can be intensified by sun exposure, which is known as photoaging. The damage of radiation on various cell structures and on the skin results in molecular and morphological changes to these components. Many research studies are performed to try to minimize the effects of photoaging; however, the main strategy to manage it is still prevention, which will only be achieved once we learn about the mechanisms involved in the process.

  16. Experiencia en la evaluación de impacto ambiental de carreteras

    Directory of Open Access Journals (Sweden)

    Villarino Valdivieso, Teresa

    1993-08-01

    Full Text Available This article reviews technical and administrative problems to be dealt with in Spain in the application of the procedure of Environmental Impact Assessment based on the experience of the last five years. Special attention is paid to main road infrastructures.

    El presente artículo pasa revista a los problemas técnicos y administrativos que presenta en España la aplicación del procedimiento de Evaluación del Impacto Ambiental en base a la experiencia acumulada durante los últimos cinco años. Se presta especial atención al caso de las grandes infraestructuras viarias.

  17. El CV de un nadador desconocido: relatos y experiencias

    OpenAIRE

    Milito, Carlos

    2011-01-01

    El objetivo de la ponencia es relatar las experiencias relacionadas con el aprendizaje de la natación y la necesidad de comprobar si podía mantenerme a flote y recorrer metros en el agua, sin la pretensión de competir con otros, sino conmigo mismo. Esas experiencias están intensamente asociadas con el deseo de aprender a nadar y de cómo esa práctica se incorpora a la vida cotidiana. Para conseguir el objetivo, es necesario establecer un recorrido arbitrario; infancia, escuela primaria y depor...

  18. Experiencia migratoria y procesos identitarios de japoneses en Madrid

    Directory of Open Access Journals (Sweden)

    Débora BETRISEY

    2009-01-01

    Full Text Available Este trabajo analiza las experiencias migratorias de mujeres y hombres japoneses que residen en la ciudad de Madrid (España y ocupan diversas posiciones sociales. El objetivo que perseguimos con nuestro análisis es centrarnos en dichas experiencias como un aspecto relevante de las luchas simbólicas que van progresivamente construyendo las posiciones, prácticas e identidades de unos grupos en relación con los otros en diversos ámbitos urbanos (trabajo, vecindad, educativos, etc..

  19. John Dewey: "En el principio fue la experiencia"

    OpenAIRE

    Carla CARRERAS PLANAS

    2016-01-01

    El concepto de experiencia es central en la ¿losofía de Dewey, hasta el punto de convertirse en el eje a cuyo alrededor gira el debate entre la “vieja” ¿losofía tradicional y la “nueva” ¿losofía que él propone. El mundo externo ya no es un mundo externo sino un medio en el que todo aquello dotado de vida -por tanto también el hombre- interacciona de una manera u otra. Desde esta perspectiva, la experiencia deja de ser solamente un modo de co...

  20. Experiencias exitosas de liderazgo en enfermería

    OpenAIRE

    Mery Luz Valderrama Sanabria

    2014-01-01

    Introducción: El objetivo de la investigación fue describir la experiencia de profesionales de enfermería en cargos administrativos en salud para fomentar el liderazgo en el futuro profesional de enfermería. Materiales y Métodos: Investigación cualitativa tipo descriptivo, con diseño narrativo de tópicos puesto que se enfoca en una temática que hace referencia al liderazgo en enfermería. Resultados: Se obtuvieron tres categorías: Experiencias exitosas, de la cual surgieron dos subcategorías: ...

  1. Un nuevo contexto para la experiencia de usuario

    OpenAIRE

    Capossio, Ana Paula

    2014-01-01

    ¿Cómo afecta la incorporación de metodologías de diseño centrado en el usuario (DCU) al momento de diseñar una experiencia para una instalación interactiva? Uno de los factores más importantes para una obra de arte interactivo es el usuario, ya que es el que interactúa directamente con la interfaz de la obra. El desafío del artista es conseguir diseñar una interfaz que los usuarios comprendan y entiendan el significado de la obra. Para poder lograr una mejor experiencia de usuario, el arti...

  2. Three decades of structure- and property-based molecular design

    DEFF Research Database (Denmark)

    Müller, Klaus

    2014-01-01

    of bioinformatics. It describes the strategic shift to large compound libraries and high-throughput screening with the development of novel compound storage and ultra-high-throughput screening facilities, as well as the strategic return to focused screening of small motif-based compound libraries...

  3. EXPERIENCIAS CONSTRUCTIVAS DEL TERREMOTO DE LORCA

    Directory of Open Access Journals (Sweden)

    José-Carlos Salcedo Hernández

    2012-01-01

    Full Text Available El terremoto de Lorca del 11 de mayo de 2011 es el más importante que ha sufrido el territorio peninsular español en los últimos 55 años, desde el terremoto de Albolote (Granada de 1956 que, casualmente, fue del mismo tipo y tuvo idéntica magnitud de 5,1 grados en la escala Richter. En estos 55 años, la tipología de los edificios ha cambiado completamente, pasando de edificios de muros de fábrica de hasta dos plantas de altura, a la generalización de edificios de pisos de una media de 6 plantas, de pilares y vigas con nudos rígidos y forjados de hormigón. Es importante extraer experiencias constructivas del comportamiento que han tenido los edificios de Lorca, porque es el único caso real de que disponemos, para la mejora de la seguridad estructural antisísmica de los edificios en España. En Lorca se ha constatado el mal comportamiento de las estructuras de fábrica de ladrillo con las que está construido el patrimonio histórico. Se ha probado que, con la sola excepción de un edificio, las estructuras nuevas de hormigón y acero han superado una aceleración sísmica del triple de la prevista por la norma sismorresistente NCSE-02, con la que fueron calculadas. Por el contrario, se ha constatado un pésimo comportamiento de los elementos de fábrica (petos, cerramientos, tabiques, etc, de ladrillo con fracasos generalizados, que son los que produjeron los enormes daños materiales en las viviendas y los daños personales. Estos elementos no son «estructurales», pero la norma NCSE-02 establecía para ellos unas condiciones que no debieron aplicarse en las construcciones realizadas desde su implantación.

  4. Foraging on the potential energy surface: a swarm intelligence-based optimizer for molecular geometry.

    Science.gov (United States)

    Wehmeyer, Christoph; Falk von Rudorff, Guido; Wolf, Sebastian; Kabbe, Gabriel; Schärf, Daniel; Kühne, Thomas D; Sebastiani, Daniel

    2012-11-21

    We present a stochastic, swarm intelligence-based optimization algorithm for the prediction of global minima on potential energy surfaces of molecular cluster structures. Our optimization approach is a modification of the artificial bee colony (ABC) algorithm which is inspired by the foraging behavior of honey bees. We apply our modified ABC algorithm to the problem of global geometry optimization of molecular cluster structures and show its performance for clusters with 2-57 particles and different interatomic interaction potentials.

  5. Integrative pathway knowledge bases as a tool for systems molecular medicine.

    Science.gov (United States)

    Liang, Mingyu

    2007-08-20

    There exists a sense of urgency to begin to generate a cohesive assembly of biomedical knowledge as the pace of knowledge accumulation accelerates. The urgency is in part driven by the emergence of systems molecular medicine that emphasizes the combination of systems analysis and molecular dissection in the future of medical practice and research. A potentially powerful approach is to build integrative pathway knowledge bases that link organ systems function with molecules.

  6. Rapid Prototyping of Chemical Microsensors Based on Molecularly Imprinted Polymers Synthesized by Two-Photon Stereolithography.

    Science.gov (United States)

    Gomez, Laura Piedad Chia; Spangenberg, Arnaud; Ton, Xuan-Anh; Fuchs, Yannick; Bokeloh, Frank; Malval, Jean-Pierre; Tse Sum Bui, Bernadette; Thuau, Damien; Ayela, Cédric; Haupt, Karsten; Soppera, Olivier

    2016-07-01

    Two-photon stereolithography is used for rapid prototyping of submicrometre molecularly imprinted polymer-based 3D structures. The structures are evaluated as chemical sensing elements and their specific recognition properties for target molecules are confirmed. The 3D design capability is exploited and highlighted through the fabrication of an all-organic molecularly imprinted polymeric microelectromechanical sensor. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. New polynomial-based molecular descriptors with low degeneracy.

    Directory of Open Access Journals (Sweden)

    Matthias Dehmer

    Full Text Available In this paper, we introduce a novel graph polynomial called the 'information polynomial' of a graph. This graph polynomial can be derived by using a probability distribution of the vertex set. By using the zeros of the obtained polynomial, we additionally define some novel spectral descriptors. Compared with those based on computing the ordinary characteristic polynomial of a graph, we perform a numerical study using real chemical databases. We obtain that the novel descriptors do have a high discrimination power.

  8. Molecular monolayers for electrical passivation and functionalization of silicon-based solar energy devices

    NARCIS (Netherlands)

    Veerbeek, Janneke; Firet, Nienke J.; Vijselaar, Wouter; Elbersen, R.; Gardeniers, Han; Huskens, Jurriaan

    2017-01-01

    Silicon-based solar fuel devices require passivation for optimal performance yet at the same time need functionalization with (photo)catalysts for efficient solar fuel production. Here, we use molecular monolayers to enable electrical passivation and simultaneous functionalization of silicon-based

  9. Molecular variability of oat based on gene specific markers

    Directory of Open Access Journals (Sweden)

    Želmíra Balážová

    2017-01-01

    Full Text Available Microsoft Office User 14.00 Oat (Avena sativa L. is a grass planted as a cereal crop. Cultivation of oat is increasing in the recent years because of its good nutrition value. The aim of our study was to analyze genetic variability of oat accessions based on SCoT markers. Eighteen primers were used to study polymorfism of 8 oat genotypes. All 18 primers produced polymorphic and reproducible data. Altogether 153 different fragments were amplified of which 67 were polymorphic with an average number of 3.72 polymorphic fragments per genotype. The number of polymorphic fragments ranged from one (SCoT9, SCoT62 to nine (SCoT40. The percentage of polymorphic bands ranged from 14.29% (SCoT9 to 60% (SCoT59 with an average of 41.62%. Genetic polymorphism was characterized based on diversity index (DI, probability of identity (PI and polymorphic information content (PIC. The diversity index of the tested SCoT markers ranged from 0 (SCoT9, SCoT62 to 0.878 (SCoT40 with an average of 0.574. The polymorphic information content ranged from 0 (SCoT9, SCoT62 to 0.876 (SCoT40 with an average of 0.524. Dendrogram based on hierarchical cluster analysis using UPGMA algorithm grouped genotypes into two main clusters. Two genotypes, Taiko and Vok were genetically the closest. Results showed the utility of SCoT markers for estimation of genetic diversity of oat genotypes leading to genotype identification.  Normal 0 21 false false false EN-GB X-NONE X-NONE

  10. [Molecular identification in genus of Lilium based on DNA barcoding].

    Science.gov (United States)

    Zheng, Si-Hao; Li, Ya-Kang; Ren, Wei-Guang; Huang, Lin-Fang

    2014-12-01

    To establish a new method for identifying genus of Lilium by DNA barcoding technology, ITS, ITS2, psbA-trnH, matK and rbcL sequences were analyzed in term of variation of inter- and intra-species, barcoding gap, neighbor-joining tree to distinguish genus of Lilium based on 978 sequences from experimental and GenBank database, and identification efficiency was evaluated by Nearest distance and BLAST1 methods. The results showed that DNA barcoding could identify different species in genus of Lilium. ITS sequence performed higher identification efficiency, and had significant difference between intra- and inter-species. And NJ tree could also divide species into different clades. Results indicate that DNA barcoding can identify genus of Lilium accurately. ITS sequence can be the optimal barcode to identify species of Lilium.

  11. Singlet oxygen-based electrosensing by molecular photosensitizers

    Science.gov (United States)

    Trashin, Stanislav; Rahemi, Vanoushe; Ramji, Karpagavalli; Neven, Liselotte; Gorun, Sergiu M.; de Wael, Karolien

    2017-07-01

    Enzyme-based electrochemical biosensors are an inspiration for the development of (bio)analytical techniques. However, the instability and reproducibility of the reactivity of enzymes, combined with the need for chemical reagents for sensing remain challenges for the construction of useful devices. Here we present a sensing strategy inspired by the advantages of enzymes and photoelectrochemical sensing, namely the integration of aerobic photocatalysis and electrochemical analysis. The photosensitizer, a bioinspired perfluorinated Zn phthalocyanine, generates singlet-oxygen from air under visible light illumination and oxidizes analytes, yielding electrochemically-detectable products while resisting the oxidizing species it produces. Compared with enzymatic detection methods, the proposed strategy uses air instead of internally added reactive reagents, features intrinsic baseline correction via on/off light switching and shows C-F bonds-type enhanced stability. It also affords selectivity imparted by the catalytic process and nano-level detection, such as 20 nM amoxicillin in μl sample volumes.

  12. Effect of molecular packing on corannulene-based materials electroluminescence.

    Science.gov (United States)

    Zoppi, Laura; Martin-Samos, Layla; Baldridge, Kim K

    2011-09-07

    The present investigation reports for the first time a detailed theoretical analysis of the optical absorption spectra of corannulene-based materials using state-of-the-art first-principles many-body GW-BSE theory. The study specifically addresses the nature of optical excitations for predictions regarding suitability for device fabrication. The well-defined structure-correlation relationship in functionalized corannulenes is used in a focused investigation of the predicted optoelectronic properties in both the isolated state and bulk crystals. The findings suggest that the excitonic properties are strongly dependent on the specific substituent group as well as the crystalline arrangement. Arylethynyl-substituted corannulene derivatives are shown to be the most suitable for device purposes.

  13. Soybean domestication: the origin, genetic architecture and molecular bases.

    Science.gov (United States)

    Sedivy, Eric J; Wu, Faqiang; Hanzawa, Yoshie

    2017-04-01

    Domestication provides an important model for the study of evolution, and information learned from domestication research aids in the continued improvement of crop species. Recent progress in de novo assembly and whole-genome resequencing of wild and cultivated soybean genomes, in addition to new archeological discoveries, sheds light on the origin of this important crop and provides a clearer view on the modes of artificial selection that drove soybean domestication and diversification. This novel genomic information enables the search for polymorphisms that underlie variation in agronomic traits and highlights genes that exhibit a signature of selection, leading to the identification of a number of candidate genes that may have played important roles in soybean domestication, diversification and improvement. These discoveries provide a novel point of comparison on the evolutionary bases of important agronomic traits among different crop species. © 2017 The Authors. New Phytologist © 2017 New Phytologist Trust.

  14. Explorando la agencia de las mujeres encarceladas a través de sus experiencias amorosas

    OpenAIRE

    de Miguel Calvo, Estibaliz

    2017-01-01

    El presente trabajo explora la agencia de las mujeres encarceladas a través de sus experiencias emocionales, una agencia caracterizada por la redefinición de la propia identidad y por las decisiones en la vida emocional, que resultan disruptivas de las lógicas carcelarias. La base de este análisis es la investigación cualitativa con entrevistas semiestructuradas y observación participante desarrolladas en el departamento de mujeres de la cárcel de Nanclares de Oca (Álava). El amor de pareja c...

  15. Aprendizaje Basado en Proyectos: desarrollo de una experiencia en aula universitaria

    OpenAIRE

    Rodriguez Andara, Alejandro

    2014-01-01

    Nivel educativo: Grado. Duración (en horas): De 21 a 30 horas El presente recurso trata sobre la aplicación de la metodología Aprendizaje Basado en Proyectos (PBL) en la asignatura Sitemas de Gestión Integrada, la cual se imparte en los programas de estudios de las seis titulaciones de Grado en ingeniería que se desarrollan en la Escuela Universitaria de Ingeniería de Vitoria-Gasteiz. Se explican las bases para desarrollar el proyecto y los resultados de la experiencia.

  16. Historiar la experiencia. Ideas sobre la historia de ahora

    Directory of Open Access Journals (Sweden)

    Daniel Molina Jiménez

    2014-02-01

    Full Text Available El cambio estímulo-respuesta en la sociedad de nuestro tiempo, ha generado una pérdida de valor significativo de la historia. La volatilidad del tiempo ha provocado que el pasado se simbolice. Sin embargo estas condiciones cognitivas pueden ser aprovechadas por el historiador para construir un tipo de historia sobre ahora, entendiéndolo  como momento decisivo en el que se forja la experiencia y la experiencia del hecho, infiriendo un tipo de información histórica computada como dato en las fuentes a través del valor de la memoria que, como historia contemporánea desaparecería.Palabras clave: historia, experiencia, valor, experiencia del hecho, memoria____________________Abstract:Stimulus response change in the society of our time, has generated a significant loss of value of the history. The transience of time has caused the past symbolize. However, these cognitive conditions can be exploited by the historian to build up a kind of history about now, exerting as decisive moment in the that is forging the experience and the experience of the fact, positing a type of historical information computed as a data point in the sources via.Keywords: history, experience, value, experience of the fact, memory

  17. Experiencia en el aula de secundaria con fractales

    OpenAIRE

    Gallardo, Sandra; Martínez-Santaolalla, Manuel José; Molina, Marta; Peñas, María; Cañadas, María C.; Crisóstomo, Edson

    2006-01-01

    Presentamos una experiencia docente en un aula de 2º ESO en la que trabajamos los fractales mediante el uso de material de carácter manipulativo. La metodología seguida se basa en la construcción de casos particulares con el fin de llegar al concepto de fractal.

  18. Large resistance change on magnetic tunnel junction based molecular spintronics devices

    Science.gov (United States)

    Tyagi, Pawan; Friebe, Edward

    2018-05-01

    Molecular bridges covalently bonded to two ferromagnetic electrodes can transform ferromagnetic materials and produce intriguing spin transport characteristics. This paper discusses the impact of molecule induced strong coupling on the spin transport. To study molecular coupling effect the octametallic molecular cluster (OMC) was bridged between two ferromagnetic electrodes of a magnetic tunnel junction (Ta/Co/NiFe/AlOx/NiFe/Ta) along the exposed side edges. OMCs induced strong inter-ferromagnetic electrode coupling to yield drastic changes in transport properties of the magnetic tunnel junction testbed at the room temperature. These OMCs also transformed the magnetic properties of magnetic tunnel junctions. SQUID and ferromagnetic resonance studies provided insightful data to explain transport studies on the magnetic tunnel junction based molecular spintronics devices.

  19. Gd-based macromolecules and nanoparticles as magnetic resonance contrast agents for molecular imaging.

    Science.gov (United States)

    Huang, Ching-Hui; Tsourkas, Andrew

    2013-01-01

    As we move towards an era of personalized medicine, molecular imaging contrast agents are likely to see an increasing presence in routine clinical practice. Magnetic resonance (MR) imaging has garnered particular interest as a platform for molecular imaging applications due its ability to monitor anatomical changes concomitant with physiologic and molecular changes. One promising new direction in the development of MR contrast agents involves the labeling and/or loading of nanoparticles with gadolinium (Gd). These nanoplatforms are capable of carrying large payloads of Gd, thus providing the requisite sensitivity to detect molecular signatures within disease pathologies. In this review, we discuss some of the progress that has recently been made in the development of Gd-based macromolecules and nanoparticles and outline some of the physical and chemical properties that will be important to incorporate into the next generation of contrast agents, including high Gd chelate stability, high "relaxivity per particle" and "relaxivity density", and biodegradability.

  20. Molecular Phylogenetic: Organism Taxonomy Method Based on Evolution History

    Directory of Open Access Journals (Sweden)

    N.L.P Indi Dharmayanti

    2011-03-01

    Full Text Available Phylogenetic is described as taxonomy classification of an organism based on its evolution history namely its phylogeny and as a part of systematic science that has objective to determine phylogeny of organism according to its characteristic. Phylogenetic analysis from amino acid and protein usually became important area in sequence analysis. Phylogenetic analysis can be used to follow the rapid change of a species such as virus. The phylogenetic evolution tree is a two dimensional of a species graphic that shows relationship among organisms or particularly among their gene sequences. The sequence separation are referred as taxa (singular taxon that is defined as phylogenetically distinct units on the tree. The tree consists of outer branches or leaves that represents taxa and nodes and branch represent correlation among taxa. When the nucleotide sequence from two different organism are similar, they were inferred to be descended from common ancestor. There were three methods which were used in phylogenetic, namely (1 Maximum parsimony, (2 Distance, and (3 Maximum likehoood. Those methods generally are applied to construct the evolutionary tree or the best tree for determine sequence variation in group. Every method is usually used for different analysis and data.

  1. Molecular MRI based on hyper-polarized xenon

    International Nuclear Information System (INIS)

    Tassali, Nawal

    2012-01-01

    Magnetic Resonance Imaging (MRI) has a high importance in medicine as it enables the observation of the organs inside the body without the use of radiative or invasive techniques. However it is known to suffer from poor sensitivity. To circumvent this limitation, a key solution resides in the use of hyper-polarized species. Among the entities with which we can drastically increase nuclear polarization, xenon has very specific properties through its interactions with its close environment that lead to a wide chemical shift bandwidth. The goal is thus to use it as a tracer. This PhD thesis focuses on the concept of 129 Xe MRI-based sensors for the detection of biological events. In this approach, hyper-polarized xenon is vectorized to biological targets via functionalized host systems, and then localized thanks to fast dedicated MRI sequences. The conception and set-up of a spin-exchange optical pumping device is first described. Then studies about the interaction of the hyper-polarized noble gas with new cryptophanes susceptible to constitute powerful host molecules are detailed. Also the implementation of recent MRI sequences optimized for the transient character of the hyper-polarization and taking profit of the xenon in-out exchange is described. Applications of this approach for the detection of metallic ions and cellular receptors are studied. Finally, our first in vivo results on a small animal model are presented. (author) [fr

  2. Detecting Molecular Properties by Various Laser-Based Techniques

    Energy Technology Data Exchange (ETDEWEB)

    Hsin, Tse-Ming [Iowa State Univ., Ames, IA (United States)

    2007-01-01

    Four different laser-based techniques were applied to study physical and chemical characteristics of biomolecules and dye molecules. These techniques are liole burning spectroscopy, single molecule spectroscopy, time-resolved coherent anti-Stokes Raman spectroscopy and laser-induced fluorescence microscopy. Results from hole burning and single molecule spectroscopy suggested that two antenna states (C708 & C714) of photosystem I from cyanobacterium Synechocystis PCC 6803 are connected by effective energy transfer and the corresponding energy transfer time is ~6 ps. In addition, results from hole burning spectroscopy indicated that the chlorophyll dimer of the C714 state has a large distribution of the dimer geometry. Direct observation of vibrational peaks and evolution of coumarin 153 in the electronic excited state was demonstrated by using the fs/ps CARS, a variation of time-resolved coherent anti-Stokes Raman spectroscopy. In three different solvents, methanol, acetonitrile, and butanol, a vibration peak related to the stretch of the carbonyl group exhibits different relaxation dynamics. Laser-induced fluorescence microscopy, along with the biomimetic containers-liposomes, allows the measurement of the enzymatic activity of individual alkaline phosphatase from bovine intestinal mucosa without potential interferences from glass surfaces. The result showed a wide distribution of the enzyme reactivity. Protein structural variation is one of the major reasons that are responsible for this highly heterogeneous behavior.

  3. Intra-tumor heterogeneity in breast cancer has limited impact on transcriptomic-based molecular profiling.

    Science.gov (United States)

    Karthik, Govindasamy-Muralidharan; Rantalainen, Mattias; Stålhammar, Gustav; Lövrot, John; Ullah, Ikram; Alkodsi, Amjad; Ma, Ran; Wedlund, Lena; Lindberg, Johan; Frisell, Jan; Bergh, Jonas; Hartman, Johan

    2017-11-29

    Transcriptomic profiling of breast tumors provides opportunity for subtyping and molecular-based patient stratification. In diagnostic applications the specimen profiled should be representative of the expression profile of the whole tumor and ideally capture properties of the most aggressive part of the tumor. However, breast cancers commonly exhibit intra-tumor heterogeneity at molecular, genomic and in phenotypic level, which can arise during tumor evolution. Currently it is not established to what extent a random sampling approach may influence molecular breast cancer diagnostics. In this study we applied RNA-sequencing to quantify gene expression in 43 pieces (2-5 pieces per tumor) from 12 breast tumors (Cohort 1). We determined molecular subtype and transcriptomic grade for all tumor pieces and analysed to what extent pieces originating from the same tumors are concordant or discordant with each other. Additionally, we validated our finding in an independent cohort consisting of 19 pieces (2-6 pieces per tumor) from 6 breast tumors (Cohort 2) profiled using microarray technique. Exome sequencing was also performed on this cohort, to investigate the extent of intra-tumor genomic heterogeneity versus the intra-tumor molecular subtype classifications. Molecular subtyping was consistent in 11 out of 12 tumors and transcriptomic grade assignments were consistent in 11 out of 12 tumors as well. Molecular subtype predictions revealed consistent subtypes in four out of six patients in this cohort 2. Interestingly, we observed extensive intra-tumor genomic heterogeneity in these tumor pieces but not in their molecular subtype classifications. Our results suggest that macroscopic intra-tumoral transcriptomic heterogeneity is limited and unlikely to have an impact on molecular diagnostics for most patients.

  4. Biomedical wellness monitoring system based upon molecular markers

    Science.gov (United States)

    Ingram, Whitney

    2012-06-01

    We wish to assist caretakers with a sensor monitoring systems for tracking the physiological changes of homealone patients. One goal is seeking biomarkers and modern imaging sensors like stochastic optical reconstruction microscopy (STORM), which has achieved visible imaging at the nano-scale range. Imaging techniques like STORM can be combined with a fluorescent functional marker in a system to capture the early transformation signs from wellness to illness. By exploiting both microscopic knowledge of genetic pre-disposition and the macroscopic influence of epigenetic factors we hope to target these changes remotely. We adopt dual spectral infrared imaging for blind source separation (BSS) to detect angiogenesis changes and use laser speckle imaging for hypertension blood flow monitoring. Our design hypothesis for the monitoring system is guided by the user-friendly, veteran-preferred "4-Non" principles (noninvasive, non-contact, non-tethered, non-stop-to-measure) and by the NIH's "4Ps" initiatives (predictive, personalized, preemptive, and participatory). We augment the potential storage system with the recent know-how of video Compressive Sampling (CSp) from surveillance cameras. In CSp only major changes are saved, which reduces the manpower cost of caretakers and medical analysts. This CSp algorithm is based on smart associative memory (AM) matrix storage: change features and detailed scenes are written by the outer-product and read by the inner product without the usual Harsh index for image searching. From this approach, we attempt to design an effective household monitoring approach to save healthcare costs and maintain the quality of life of seniors.

  5. Molecular property investigations of an ortho-hydroxy Schiff base type compound with the first-principle molecular dynamics approach.

    Science.gov (United States)

    Jezierska-Mazzarello, Aneta; Vuilleumier, Rodolphe; Panek, Jarosław J; Ciccotti, Giovanni

    2010-01-14

    The structure, proton transfer, and vibrational dynamics under ambient conditions of a selected ortho-hydroxy Schiff base type compound, 2-(N-methyl-alpha-iminoethyl)-4-chlorophenol, containing a very short intramolecular hydrogen bond, were investigated computationally in the gas phase and in the crystal by density functional theory (DFT) based first-principle molecular dynamics (FPMD). It is found that the proton is well localized on the nitrogen side of the O...H...N bridge in the crystal phase, in agreement with X-ray diffraction experiments, while a more labile proton is located most of the time on the oxygen side in a vacuum. Environmental effects on this very strong hydrogen bond thus appear crucial and lead to drastic changes of the infrared (IR) spectrum: The computed gas-phase IR spectrum shows a very broad absorption band that covers frequencies from about 1000 to 3000 cm(-1) assigned to the labile proton. In mere contrast, a much more localized absorption band around 2600-2700 cm(-1) is predicted in the crystal phase. Finally, effects of the quantization of the proton motion on the hydrogen bond structure were estimated in two ways. First, we constructed the one-dimensional (1D) potential energy surface (PES) for the proton along the O...H...N bridge in a vacuum. The 1D Schrodinger equation was then solved. Next, path integral molecular dynamics (PIMD) was performed in the solid state. Inclusion of quantum effects does not affect the observed change of the most probable tautomer, upon going from the gas phase to the crystal.

  6. Spin-polarized transport properties of a pyridinium-based molecular spintronics device

    Science.gov (United States)

    Zhang, J.; Xu, B.; Qin, Z.

    2018-05-01

    By applying a first-principles approach based on non-equilibrium Green's functions combined with density functional theory, the transport properties of a pyridinium-based "radical-π-radical" molecular spintronics device are investigated. The obvious negative differential resistance (NDR) and spin current polarization (SCP) effect, and abnormal magnetoresistance (MR) are obtained. Orbital reconstruction is responsible for novel transport properties such as that the MR increases with bias and then decreases and that the NDR being present for both parallel and antiparallel magnetization configurations, which may have future applications in the field of molecular spintronics.

  7. Exploring viscosity, polarity and temperature sensitivity of BODIPY-based molecular rotors.

    Science.gov (United States)

    Vyšniauskas, Aurimas; López-Duarte, Ismael; Duchemin, Nicolas; Vu, Thanh-Truc; Wu, Yilei; Budynina, Ekaterina M; Volkova, Yulia A; Peña Cabrera, Eduardo; Ramírez-Ornelas, Diana E; Kuimova, Marina K

    2017-09-27

    Microviscosity is a key parameter controlling the rate of diffusion and reactions on the microscale. One of the most convenient tools for measuring microviscosity is by fluorescent viscosity sensors termed 'molecular rotors'. BODIPY-based molecular rotors in particular proved extremely useful in combination with fluorescence lifetime imaging microscopy, for providing quantitative viscosity maps of living cells as well as measuring dynamic changes in viscosity over time. In this work, we investigate several new BODIPY-based molecular rotors with the aim of improving on the current viscosity sensing capabilities and understanding how the structure of the fluorophore is related to its function. We demonstrate that due to subtle structural changes, BODIPY-based molecular rotors may become sensitive to temperature and polarity of their environment, as well as to viscosity, and provide a photophysical model explaining the nature of this sensitivity. Our data suggests that a thorough understanding of the photophysics of any new molecular rotor, in environments of different viscosity, temperature and polarity, is a must before moving on to applications in viscosity sensing.

  8. Model of self assembled monolayer based molecular diodes made of ferrocenyl-alkanethiols

    Science.gov (United States)

    Duche, David; Planchoke, Ujwol; Dang, Florian-Xuan; Le Rouzo, Judikael; Bescond, Marc; Simon, Jean-Jacques; Balaban, Teodor Silviu; Escoubas, Ludovic

    2017-03-01

    There has been significant work investigating the use of self assembled monolayers (SAMs) made of ferrocenyl terminated alkanethiols for realizing molecular diodes, leading to remarkably large forward-to-reverse current rectification ratios. In this study, we use a multiband barrier tunneling model to examine the electrical properties of SAM-based molecular diodes made of HSC9Fc, HSC11Fc, and HSCiFcC13-i (0 ≤ i ≤ 13). Using our simple physical model, we reproduce the experimental data of charge transport across various ferrocenyl substituted alkanethiols performed by Nijhuis, Reus, and Whitesides [J. Am. Chem. Soc. 132, 18386-184016 (2010)] and Yuan et al. [Nat. Commun. 6, 6324 (2015)]. Especially, the model allows predicting the rectification direction in HSCiFcC13-i (0 ≤ i ≤ 13) based molecular diodes depending on the position of the ferrocenyl (Fc) moiety within the molecules. We show that the asymmetry of the barrier length at both sides of the Highest Occupied Molecular Orbital of the ferrocenyl moiety strongly contributes to the rectifying properties of ferrocenyl-alkanethiol based molecular junctions. Furthermore, our results reveal that bound and quasi-bound states play an important role in the charge transport.

  9. Molecular basis sets - a general similarity-based approach for representing chemical spaces.

    Science.gov (United States)

    Raghavendra, Akshay S; Maggiora, Gerald M

    2007-01-01

    A new method, based on generalized Fourier analysis, is described that utilizes the concept of "molecular basis sets" to represent chemical space within an abstract vector space. The basis vectors in this space are abstract molecular vectors. Inner products among the basis vectors are determined using an ansatz that associates molecular similarities between pairs of molecules with their corresponding inner products. Moreover, the fact that similarities between pairs of molecules are, in essentially all cases, nonzero implies that the abstract molecular basis vectors are nonorthogonal, but since the similarity of a molecule with itself is unity, the molecular vectors are normalized to unity. A symmetric orthogonalization procedure, which optimally preserves the character of the original set of molecular basis vectors, is used to construct appropriate orthonormal basis sets. Molecules can then be represented, in general, by sets of orthonormal "molecule-like" basis vectors within a proper Euclidean vector space. However, the dimension of the space can become quite large. Thus, the work presented here assesses the effect of basis set size on a number of properties including the average squared error and average norm of molecular vectors represented in the space-the results clearly show the expected reduction in average squared error and increase in average norm as the basis set size is increased. Several distance-based statistics are also considered. These include the distribution of distances and their differences with respect to basis sets of differing size and several comparative distance measures such as Spearman rank correlation and Kruscal stress. All of the measures show that, even though the dimension can be high, the chemical spaces they represent, nonetheless, behave in a well-controlled and reasonable manner. Other abstract vector spaces analogous to that described here can also be constructed providing that the appropriate inner products can be directly

  10. EXPERIENCIAS EXTRASENSORIALES Y EXPERIENCIAS ALUCINATORIAS: EXAMINANDO LA HIPÓTESIS DEL CONTINUO DE EXPERIENCIAS ESQUIZOTÍPICAS/ EXTRASENSORIAL AND HALLUCINATORY EXPERIENCES: EXAMINING THE CONTINUOUS THEORY ON SCHIZOTYPAL EXPERIENCES

    Directory of Open Access Journals (Sweden)

    Alejandro Parra*

    2010-05-01

    Full Text Available RESUMENUna experiencia extrasensorial es aquella en la que parece que la mente de una persona ha adquirido la informaciónremota, es decir, aparentemente sin la mediación de los sentidos humanos conocidos o procesos de inferencia lógica. Portanto, lo «extrasensorial» en la experiencia extrasensorial corresponde a juzgar por las apariencias y no necesariamente a larealidad, mientras que lo «extrasensorial» en la percepcion extrasensorial se refiere a la naturaleza de una presunta realidadparanormal. Se ponen a prueba dos hipótesis específicas: Una muestra de estudiantes argentinos que reportan haber tenidoexperiencias extrasensoriales tienen mayor capacidad de experimentar (1 alucinaciones visuales y táctiles, y (2 propensióna la esquizotipia en comparación con quienes no tuvieron experiencias extrasensoriales. Los resultados mostraron mayornivel de esquizotipia cognitivo-perceptual y propensión a la alucinación en individuos con experiencias que quienes no lastuvieron. Los resultados sugieren que hay procesos disociativos subyacentes, como absorción y propensión a la fantasía,que parecen estar asociadas a las experiencias extrasensoriales.ABSTRACTAn extrasensory experience is one in which it appears that the experient’s mind has acquired information directly, thatis, seemingly without either the mediation of the recognized human senses or the processes of logical inference. The«extrasensory» in extrasensory experience therefore pertains to appearances and not necessarily to reality, whereas the«extrasensory» in extrasensory perception refers to the nature of a hypothesized paranormal reality. Two specific hypothesesare tested: A sample of Argentinean participants who have reported Extrasensorial experiences have a higher capacity for (1visual and tactile hallucination, and (2 schizotypy proneness than non--experients. The results showed a higher level ofcognitive-perceptual schizotypy and hallucination proneness in

  11. La experiencia del proyecto EMILIA en Barcelona. El usuario como experto: concepto, modalidades y experiencia desde el Proyecto Emilia.

    OpenAIRE

    Paz Flores; Carmen Masferrer; Eithne Leahy; Roser Izquierdo; Eduard Palomer

    2010-01-01

    Se relata la experiencia del proyecto EMILIA y se ofrece una visión global de qué se entiende por “usuario experto” y “implicación de los usuarios” en salud mental. Se discuten sus implicaciones para los profesionales, usuarios y el sistema sanitario.

  12. Validation of risk stratification models in acute myeloid leukemia using sequencing-based molecular profiling.

    Science.gov (United States)

    Wang, M; Lindberg, J; Klevebring, D; Nilsson, C; Mer, A S; Rantalainen, M; Lehmann, S; Grönberg, H

    2017-10-01

    Risk stratification of acute myeloid leukemia (AML) patients needs improvement. Several AML risk classification models based on somatic mutations or gene-expression profiling have been proposed. However, systematic and independent validation of these models is required for future clinical implementation. We performed whole-transcriptome RNA-sequencing and panel-based deep DNA sequencing of 23 genes in 274 intensively treated AML patients (Clinseq-AML). We also utilized the The Cancer Genome Atlas (TCGA)-AML study (N=142) as a second validation cohort. We evaluated six previously proposed molecular-based models for AML risk stratification and two revised risk classification systems combining molecular- and clinical data. Risk groups stratified by five out of six models showed different overall survival in cytogenetic normal-AML patients in the Clinseq-AML cohort (P-value0.5). Risk classification systems integrating mutational or gene-expression data were found to add prognostic value to the current European Leukemia Net (ELN) risk classification. The prognostic value varied between models and across cohorts, highlighting the importance of independent validation to establish evidence of efficacy and general applicability. All but one model replicated in the Clinseq-AML cohort, indicating the potential for molecular-based AML risk models. Risk classification based on a combination of molecular and clinical data holds promise for improved AML patient stratification in the future.

  13. Prediction of Sliding Friction Coefficient Based on a Novel Hybrid Molecular-Mechanical Model.

    Science.gov (United States)

    Zhang, Xiaogang; Zhang, Yali; Wang, Jianmei; Sheng, Chenxing; Li, Zhixiong

    2018-08-01

    Sliding friction is a complex phenomenon which arises from the mechanical and molecular interactions of asperities when examined in a microscale. To reveal and further understand the effects of micro scaled mechanical and molecular components of friction coefficient on overall frictional behavior, a hybrid molecular-mechanical model is developed to investigate the effects of main factors, including different loads and surface roughness values, on the sliding friction coefficient in a boundary lubrication condition. Numerical modelling was conducted using a deterministic contact model and based on the molecular-mechanical theory of friction. In the contact model, with given external loads and surface topographies, the pressure distribution, real contact area, and elastic/plastic deformation of each single asperity contact were calculated. Then asperity friction coefficient was predicted by the sum of mechanical and molecular components of friction coefficient. The mechanical component was mainly determined by the contact width and elastic/plastic deformation, and the molecular component was estimated as a function of the contact area and interfacial shear stress. Numerical results were compared with experimental results and a good agreement was obtained. The model was then used to predict friction coefficients in different operating and surface conditions. Numerical results explain why applied load has a minimum effect on the friction coefficients. They also provide insight into the effect of surface roughness on the mechanical and molecular components of friction coefficients. It is revealed that the mechanical component dominates the friction coefficient when the surface roughness is large (Rq > 0.2 μm), while the friction coefficient is mainly determined by the molecular component when the surface is relatively smooth (Rq friction coefficient are recommended.

  14. Well-Defined Polyethylene-Based Random, Block, and Bilayered Molecular Cobrushes

    KAUST Repository

    Zhang, Hefeng

    2015-06-09

    Novel well-defined polyethylene-based random, block, and bilayered molecular cobrushes were synthesized through the macromonomer strategy. Two steps were involved in this approach: (i) synthesis of norbornyl-terminated macromonomers of polyethylene (PE), polycaprolactone (PCL), poly(ethylene oxide) (PEO), and polystyrene (PS), as well as polyethylene-b-polycaprolactone (PE-b-PCL), by esterification of the hydroxyl-terminated precursors (PE, PCL, PEO, PS, and PE-b-PCL) with 5-norbornene-2-carboxylic acid and (ii) ring-opening metathesis (co)polymerization of the resulting macromonomers to afford the PE-based molecular cobrushes. The PE-macromonomers were synthesized by polyhomologation of dimethylsulfoxonium methylide, while the others by anionic polymerization. Proton nuclear magnetic resonance spectroscopy (1H NMR) and high-temperature gel permeation chromatography (HT-GPC) were used to imprint the molecular characteristics of all macromonomers and molecular brushes and differential scanning calorimetry (DSC) for the thermal properties. The bilayered molecular cobrushes of P(PE-b-PCL) adopt a wormlike morphology on silica wafer as visualized by atomic force microscopy (AFM). © 2015 American Chemical Society.

  15. Base de linhas moleculares para síntese espectral estelar

    Science.gov (United States)

    Milone, A.; Sanzovo, G.

    2003-08-01

    A análise das abundâncias quí micas fotosféricas em estrelas do tipo solar ou tardia, através do cálculo teórico de seus espectros, emprega a espectroscopia de alta resolução e necessita de uma base representativa de linhas atômicas e moleculares com suas respectivas constantes bem determinadas. Nesse trabalho, utilizamos como ponto de partida as extensas listas de linhas espectrais de sistemas eletrônicos de algumas moléculas diatômicas compiladas por Kurucz para a construção de uma base de linhas moleculares para a sí ntese espectral estelar. Revisamos as determinações dos fatores rotacionais de Honl-London das forças de oscilador das linhas moleculares, para cada banda vibracional de alguns sistemas eletrônicos, seguindo a regra usual de normalização. Usamos as forças de oscilador eletrônicas da literatura. Os fatores vibracionais de Franck-Condon de cada banda foram especialmente recalculados empregando-se novas constantes moleculares. Reproduzimos, com êxito, as absorções espectrais de determinadas bandas eletrônicas-vibracionais das espécies moleculares C12C12, C12N14 e Mg24H em espectros de estrelas de referência como o Sol e Arcturus.

  16. Development of new candidate gene and EST-based molecular markers for Gossypium species

    Science.gov (United States)

    New source of molecular markers accelerates the efforts in improving cotton fiber traits and aid in developing high-density integrated genetic maps. We developed new markers based on candidate genes and G. arboreum expressed sequence tag (EST) sequences, and validated them through amplification, ge...

  17. Synthesis and molecular structure of chiral metallo-based sterically overcrowded alkenes

    NARCIS (Netherlands)

    Wiel, Matthijs K.J. ter; Meetsma, Auke; Feringa, Bernard

    2002-01-01

    A four step synthesis of pyridyl-2-yl-thioxanthen-9-ylidene-isoquinolines is described. The corresponding palladium complexes are the first examples of a novel class of chiral, metallo-based, sterically overcrowded alkenes. The crystal and molecular structure of the palladium dichloride complex

  18. Maximizing genetic differentiation in core collections by PCA-based clustering of molecular marker data

    NARCIS (Netherlands)

    Heerwaarden, van J.; Odong, T.L.; Eeuwijk, van F.A.

    2013-01-01

    Developing genetically diverse core sets is key to the effective management and use of crop genetic resources. Core selection increasingly uses molecular marker-based dissimilarity and clustering methods, under the implicit assumption that markers and genes of interest are genetically correlated. In

  19. Application of Group-Based QSAR and Molecular Docking in the ...

    African Journals Online (AJOL)

    Selection of training and test sets. Fragment-based molecular descriptor calculations resulted in a pool of 325 different two-dimensional descriptors divided into 110,. 100, and 115 descriptors for fragment R1, R2, and R3, respectively. The sphere exclusion method with a dissimilarity value of +1 resulted in a training set of ...

  20. Encapsulation and solid state sequestration of gases by calix[6]arene-based molecular containers.

    Science.gov (United States)

    Lavendomme, Roy; Ajami, Daniela; Moerkerke, Steven; Wouters, Johan; Rissanen, Kari; Luhmer, Michel; Jabin, Ivan

    2017-06-13

    Two calix[6]arene-based molecular containers were synthesized in high yields. These containers can encapsulate small guests through a unique "rotating door" complexation process. The sequestration of greenhouse gases is clearly demonstrated. They can be stored in the solid state for long periods and released via dissolution of the inclusion complex.

  1. Molecular Docking of Enzyme Inhibitors: A Computational Tool for Structure-Based Drug Design

    Science.gov (United States)

    Rudnitskaya, Aleksandra; Torok, Bela; Torok, Marianna

    2010-01-01

    Molecular docking is a frequently used method in structure-based rational drug design. It is used for evaluating the complex formation of small ligands with large biomolecules, predicting the strength of the bonding forces and finding the best geometrical arrangements. The major goal of this advanced undergraduate biochemistry laboratory exercise…

  2. Reversible, High Molecular Weight Palladium and Platinum Coordination Polymers Based on Phosphorus Ligands

    NARCIS (Netherlands)

    Paulusse, Jos Marie Johannes; Huijbers, Jeroen P.J.; Sijbesma, Rint P.

    2005-01-01

    A general strategy for the preparation and characterization of high molecular weight coordination polymers based on bifunctional phosphorus ligands and palladium or platinum dichloride is described. Metal-to-ligand stoichiometry is of key importance for the formation of linear coordination polymers

  3. Fast parallel DNA-based algorithms for molecular computation: the set-partition problem.

    Science.gov (United States)

    Chang, Weng-Long

    2007-12-01

    This paper demonstrates that basic biological operations can be used to solve the set-partition problem. In order to achieve this, we propose three DNA-based algorithms, a signed parallel adder, a signed parallel subtractor and a signed parallel comparator, that formally verify our designed molecular solutions for solving the set-partition problem.

  4. Molecular modeling of the conductivity changes of the emeraldine base polyaniline due to protonic acid doping

    NARCIS (Netherlands)

    Chen, X.; Yuan, C.A.; Wong, C.K.Y.; Zhang, G.

    2012-01-01

    We propose a molecular modeling strategy, which is capable of predicting the conductivity change of emeraldine base polyaniline polymer due to different degree of protonic acid doping. The method is comprised of two key steps: (1) generating the amorphous unit cells with given number of polymer

  5. Molecularly imprinted fluorescent probe based on FRET for selective and sensitive detection of doxorubicin

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Zhifeng, E-mail: 897061147@qq.com [College of Chemistry and Materials Science, Hengyang Normal University, Key Laboratory of Functional Organometallic Materials of Hunan Province University, Hengyang 421008 (China); Deng, Peihong; Li, Junhua [College of Chemistry and Materials Science, Hengyang Normal University, Key Laboratory of Functional Organometallic Materials of Hunan Province University, Hengyang 421008 (China); Xu, Li [Department of Applied Chemistry, College of Materials and Energy, South China Agricultural University, Guangzhou 510642 (China); Tang, Siping [College of Chemistry and Materials Science, Hengyang Normal University, Key Laboratory of Functional Organometallic Materials of Hunan Province University, Hengyang 421008 (China)

    2017-04-15

    Highlights: • FRET-based molecularly imprinted probe for detection of doxorubicin was prepared. • The detection limit of the probe was 13.8 nM for doxorubicin. • The FRET-based probe had a higher selectivity for the template than ordinary MIMs. - Abstract: In this work, a new type of fluorescent probe for detection of doxorubicin has been constructed by the combined use of fluorescence resonance energy transfer (FRET) technology and molecular imprinting technique (MIT). Using doxorubicin as the template, the molecularly imprinted polymer thin layer was fabricated on the surfaces of carbon dot (CD) modified silica by sol-gel polymerization. The excitation energy of the fluorescent donor (CDs) could be transferred to the fluorescent acceptor (doxorubicin). The FRET based fluorescent probe demonstrated high sensitivity and selectivity for doxorubicin. The detection limit was 13.8 nM. The fluorescent probe was successfully applied for detecting doxorubicin in doxorubicin-spiked plasmas with a recovery of 96.8–103.8%, a relative standard deviation (RSD) of 1.3–2.8%. The strategy for construction of FRET-based molecularly imprinted materials developed in this work is very promising for analytical applications.

  6. Photo- and electro-chromism of diarylethene modified ITO electrodes - towards molecular based read-write-erase information storage

    NARCIS (Netherlands)

    Areephong, J.; Browne, W.R.; Katsonis, N.; Feringa, B.L.

    2006-01-01

    Molecular memory devices based on dithienylethene switch modified ITO electrodes undergo reversible ring opening/closing both photo- and electro-chemically with non-destructive electrochemical readout.

  7. Marcos, horizontes visuales y experiencia del lugar

    Directory of Open Access Journals (Sweden)

    Enrique de Teresa

    2012-12-01

    Full Text Available

    Resumen

    "Habiendo educado mis ojos en el espectáculo de las cosas, intento deciros lo bello que he encontrado" Le Corbusier (El viaje de Oriente

    Desde la temprana fecha de 1911, en que realiza su viaje a Oriente, Le Corbusier nos muestra la capacidad mediadora que tiene la arquitectura para vincular los espacios, para conectar visualmente interior y exterior, para hacernos redescubrir la naturaleza acentuando nuestra percepción consciente. Sus dibujos sobre Villa Adriana, Pompeya, Atenas, etc., son un ejemplo de cómo percibir y plasmar en croquis su observación de la arquitectura y su ámbito exterior, de la captación del papel mediador entre arquitectura y lugar.
    En sus textos posteriores, y especialmente en "Vers une  architecture" (1923, así como a través de la experiencia de sus casas en los años veinte, nos mostrará el valor de las  operaciones que acotan, enmarcan y proporcionan una   dimensión de los espacios y del paisaje. Lo que hace de manera explícita y precisa en el texto "Une petite maison" (1923.
    Alvar Aalto y, posteriormente, Álvaro Siza, recogerán esta  capacidad de mediación entre arquitectura y lugar, buscando estimular la mirada para alentar la consciencia y el goce de los espacios y de la naturaleza. Las estrategias de la visión que  proponen, sobre todo en el último caso, lo llegan a  emparentar con el compromiso de enseñarnos a mirar y  experimentar del Land Art.
    Más allá de las imágenes expresivas y del lenguaje se tratará de ver, mediante ejemplos concretos, como la arquitectura se configura como vehículo de una percepción renovada y  alentadora de los espacios y del lugar.

    Palabras clave

    percepción, arquitectura, mediación, lugar, espacio

    Abstract

    "Having educated my eyes in the spectacle of things, I try to tell you what I have found beautiful." Le Corbusier (The

  8. Looking toward the future: novel strategies based on molecular pathogenesis of acute lymphoblastic leukemia.

    Science.gov (United States)

    Abutalib, Syed A; Wetzler, Meir; Stock, Wendy

    2009-10-01

    There has been exponential growth in our understanding of the pathobiology of acute lymphoblastic leukemia (ALL) leading to the discovery of new prognostic markers and potential new treatment strategies. The inferior treatment outcome observed in adults with ALL in comparison with children with ALL means that new therapeutic approaches are required, preferably based on novel molecular insights. In this concluding article, the important themes that have been discussed in earlier articles are reviewed. Looking toward the future, the authors highlight several of the new therapeutic agents and discuss some of the recently described molecular genetic aberrations that might serve as therapeutic targets for future drug development.

  9. The any particle molecular orbital grid-based Hartree-Fock (APMO-GBHF) approach.

    Science.gov (United States)

    Posada, Edwin; Moncada, Félix; Reyes, Andrés

    2018-02-28

    The any particle molecular orbital grid-based Hartree-Fock approach (APMO-GBHF) is proposed as an initial step to perform multi-component post-Hartree-Fock, explicitly correlated, and density functional theory methods without basis set errors. The method has been applied to a number of electronic and multi-species molecular systems. Results of these calculations show that the APMO-GBHF total energies are comparable with those obtained at the APMO-HF complete basis set limit. In addition, results reveal a considerable improvement in the description of the nuclear cusps of electronic and non-electronic densities.

  10. First-principles study of the electronic transport properties of the anthraquinone-based molecular switch

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, P., E-mail: ss_zhaop@ujn.edu.c [School of Science, University of Jinan, Jinan 250022 (China); Liu, D.S. [School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 (China); Department of Physics, Jining University, Qufu 273155 (China); Wang, P.J.; Zhang, Z. [School of Science, University of Jinan, Jinan 250022 (China); Fang, C.F.; Ji, G.M. [School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 (China)

    2011-02-15

    By applying non-equilibrium Green's function (NEGF) formalism combined with first-principles density functional theory (DFT), we have investigated the electronic transport properties of the anthraquinone-based molecular switch. The molecule that comprises the switch can be converted between the hydroquinone (HQ) and anthraquinone (AQ) forms via redox reactions. The transmission spectra of these two forms are remarkably distinctive. Our results show that the current through the HQ form is significantly larger than that through the AQ form, which suggests that this system has attractive potential application in future molecular switch technology.

  11. First-principles study of the electronic transport properties of the anthraquinone-based molecular switch

    International Nuclear Information System (INIS)

    Zhao, P.; Liu, D.S.; Wang, P.J.; Zhang, Z.; Fang, C.F.; Ji, G.M.

    2011-01-01

    By applying non-equilibrium Green's function (NEGF) formalism combined with first-principles density functional theory (DFT), we have investigated the electronic transport properties of the anthraquinone-based molecular switch. The molecule that comprises the switch can be converted between the hydroquinone (HQ) and anthraquinone (AQ) forms via redox reactions. The transmission spectra of these two forms are remarkably distinctive. Our results show that the current through the HQ form is significantly larger than that through the AQ form, which suggests that this system has attractive potential application in future molecular switch technology.

  12. Radiation-chemical yields of molecular hydrogen formation in cyclohexane based alcohols

    International Nuclear Information System (INIS)

    Val'ter, A.I.; Kovalev, G.V.

    1988-01-01

    Molecular hydrogen radiation-chemical yields in γ-irradiated cyclohexanol, 1.2-cis- and 1.2-trans-cyclohexandiols and inositol are determined within the general problem frameworks of radiolysis mechanism for cyclohexanering-base alcohols. Irradiation was conducted at 77 and 293 K, dose rate - 4 Gy/s. Hydrogen concentration in all irradiated alcohols depends linearly on the dose. Radiation-chemical yields of H 2 and of stabilized radicals, as well, in the irradiated crystalline alcohols are analyzed depending on the irradiation temperature, alcohol molecular structure

  13. PyRosetta: a script-based interface for implementing molecular modeling algorithms using Rosetta

    OpenAIRE

    Chaudhury, Sidhartha; Lyskov, Sergey; Gray, Jeffrey J.

    2010-01-01

    Summary: PyRosetta is a stand-alone Python-based implementation of the Rosetta molecular modeling package that allows users to write custom structure prediction and design algorithms using the major Rosetta sampling and scoring functions. PyRosetta contains Python bindings to libraries that define Rosetta functions including those for accessing and manipulating protein structure, calculating energies and running Monte Carlo-based simulations. PyRosetta can be used in two ways: (i) interactive...

  14. Molecular biology-based methods for quantification of bacteria in mixed culture: perspectives and limitations.

    Science.gov (United States)

    Nagarajan, Karthiga; Loh, Kai-Chee

    2014-08-01

    Species-specific enumeration of mixed community is invaluable as it facilitates a better understanding of the significance of the individual strains, their interactions, and the underlying mechanisms of community dynamics. Mixed microbial community has been characterized by microbiological, biochemical, or molecular biology-based methods. While microbiological and biochemical techniques do not provide adequate quantitative information of the members of the consortia and require additional techniques for a more comprehensive analysis, molecular biology-based methods analyze the microbial consortium based on specific DNA sequences and do not require isolation and culturing of bacteria for quantitative analysis. These methods outshine conventional culture-based techniques in terms of better sensitivity, reproducibility, and reliability. Quantitative molecular biology methods have been classified as PCR-based and probe hybridization methods. The PCR-based methods includes quantitative real-time PCR and terminal restriction fragment length polymorphism, while fluorescent in situ hybridization and DNA microarrays fall under probe hybridization methods. The workflow, the quantification methods, and their potential applications are discussed in this review by highlighting their advantages and possible limitations.

  15. Gold-based hybrid nanomaterials for biosensing and molecular diagnostic applications.

    Science.gov (United States)

    Kim, Jung Eun; Choi, Ji Hye; Colas, Marion; Kim, Dong Ha; Lee, Hyukjin

    2016-06-15

    The properties of gold nanomaterials are particularly of interest to many researchers, since they show unique physiochemical properties such as optical adsorption of specific wavelength of light, high electrical conductance with rich surface electrons, and facile surface modification with sulfhydryl groups. These properties have facilitated the use of gold nanomaterials in the development of various hybrid systems for biosensors and molecular diagnostics. Combined with various synthetic materials such as fluorescence dyes, polymers, oligonucleotides, graphene oxides (GO), and quantum dots (QDs), the gold-based hybrid nanomaterials offer multi-functionalities in molecular detection with high specificity and sensitivity. These two aspects result in the increase of detection speed as well as the lower detection limits, having shown that this diagnosis method is more effective than other conventional ones. In this review, we have highlighted various examples of nanomaterials for biosensing and molecular diagnostics. The gold-based hybrid systems are categorized by three distinct detection approaches, in which include (1) optical, such as surface plasmon resonance (SPR), RAMAN, and surface-enhanced Raman scattering (SERS), (2) fluorescence, such as förster resonance energy transfer (FRET) and nanomaterial surface energy transfer (NSET), and (3) electrochemical, such as potentiometic, amperometric, and conductometric. Each example provides the detailed mechanism of molecular detection as well as the supporting experimental result with the limit of detection (LOD). Lastly, future perspective on novel development of gold-based hybrid nanomaterials is discussed as well as their challenges. Copyright © 2016 Elsevier B.V. All rights reserved.

  16. Integration of culture-based and molecular analysis of a complex sponge-associated bacterial community.

    Directory of Open Access Journals (Sweden)

    Naomi F Montalvo

    Full Text Available The bacterial communities of sponges have been studied using molecular techniques as well as culture-based techniques, but the communities described by these two methods are remarkably distinct. Culture-based methods describe communities dominated by Proteobacteria, and Actinomycetes while molecular methods describe communities dominated by predominantly uncultivated groups such as the Chloroflexi, Acidobacteria, and Acidimicrobidae. In this study, we used a wide range of culture media to increase the diversity of cultivable bacteria from the closely related giant barrel sponges, Xestospongia muta collected from the Florida Keys, Atlantic Ocean and Xestospongia testudinaria, collected from Indonesia, Pacific Ocean. Over 400 pure cultures were isolated and identified from X. muta and X. testudinaria and over 90 bacterial species were represented. Over 16,000 pyrosequences were analyzed and assigned to 976 OTUs. We employed both cultured-based methods and pyrosequencing to look for patterns of overlap between the culturable and molecular communities. Only one OTU was found in both the molecular and culturable communities, revealing limitations inherent in both approaches.

  17. Integration of culture-based and molecular analysis of a complex sponge-associated bacterial community.

    Science.gov (United States)

    Montalvo, Naomi F; Davis, Jeanette; Vicente, Jan; Pittiglio, Raquel; Ravel, Jacques; Hill, Russell T

    2014-01-01

    The bacterial communities of sponges have been studied using molecular techniques as well as culture-based techniques, but the communities described by these two methods are remarkably distinct. Culture-based methods describe communities dominated by Proteobacteria, and Actinomycetes while molecular methods describe communities dominated by predominantly uncultivated groups such as the Chloroflexi, Acidobacteria, and Acidimicrobidae. In this study, we used a wide range of culture media to increase the diversity of cultivable bacteria from the closely related giant barrel sponges, Xestospongia muta collected from the Florida Keys, Atlantic Ocean and Xestospongia testudinaria, collected from Indonesia, Pacific Ocean. Over 400 pure cultures were isolated and identified from X. muta and X. testudinaria and over 90 bacterial species were represented. Over 16,000 pyrosequences were analyzed and assigned to 976 OTUs. We employed both cultured-based methods and pyrosequencing to look for patterns of overlap between the culturable and molecular communities. Only one OTU was found in both the molecular and culturable communities, revealing limitations inherent in both approaches.

  18. Severe childhood asthma and allergy to furry animals: refined assessment using molecular-based allergy diagnostics.

    Science.gov (United States)

    Konradsen, Jon R; Nordlund, Björn; Onell, Annica; Borres, Magnus P; Grönlund, Hans; Hedlin, Gunilla

    2014-03-01

    Allergy to cats and dogs and polysensitization towards these animals are associated with severe childhood asthma. Molecular-based allergy diagnostics offers new opportunities for improved characterization and has been suggested to be particularly useful in patients with polysensitization and/or severe asthma. The aim was to use extract- and molecular-based allergy diagnostics to compare patterns of IgE sensitization towards aeroallergens in children with problematic severe and controlled asthma. Children with a positive ImmunoCAP towards any furry animal (cat, dog or horse) were recruited from a Nationwide Swedish study on severe childhood asthma. Severe (n = 37, age 13 years) and controlled (n = 28, age 14 years) asthmatics underwent assessment of allergic sensitization by ImmunoCap (kUA /l) and immunosolid-phase allergen chip (ISAC). In addition, Asthma Control Test, spirometry and a methacholine challenge were performed. Children with severe asthma had lower asthma control (p Molecular-based allergy diagnostics revealed a more complex molecular spreading of allergen components in children with the most severe disease. © 2014 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  19. Correlation of microarray-based breast cancer molecular subtypes and clinical outcomes: implications for treatment optimization

    International Nuclear Information System (INIS)

    Kao, Kuo-Jang; Chang, Kai-Ming; Hsu, Hui-Chi; Huang, Andrew T

    2011-01-01

    Optimizing treatment through microarray-based molecular subtyping is a promising method to address the problem of heterogeneity in breast cancer; however, current application is restricted to prediction of distant recurrence risk. This study investigated whether breast cancer molecular subtyping according to its global intrinsic biology could be used for treatment customization. Gene expression profiling was conducted on fresh frozen breast cancer tissue collected from 327 patients in conjunction with thoroughly documented clinical data. A method of molecular subtyping based on 783 probe-sets was established and validated. Statistical analysis was performed to correlate molecular subtypes with survival outcome and adjuvant chemotherapy regimens. Heterogeneity of molecular subtypes within groups sharing the same distant recurrence risk predicted by genes of the Oncotype and MammaPrint predictors was studied. We identified six molecular subtypes of breast cancer demonstrating distinctive molecular and clinical characteristics. These six subtypes showed similarities and significant differences from the Perou-Sørlie intrinsic types. Subtype I breast cancer was in concordance with chemosensitive basal-like intrinsic type. Adjuvant chemotherapy of lower intensity with CMF yielded survival outcome similar to those of CAF in this subtype. Subtype IV breast cancer was positive for ER with a full-range expression of HER2, responding poorly to CMF; however, this subtype showed excellent survival when treated with CAF. Reduced expression of a gene associated with methotrexate sensitivity in subtype IV was the likely reason for poor response to methotrexate. All subtype V breast cancer was positive for ER and had excellent long-term survival with hormonal therapy alone following surgery and/or radiation therapy. Adjuvant chemotherapy did not provide any survival benefit in early stages of subtype V patients. Subtype V was consistent with a unique subset of luminal A intrinsic

  20. ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation.

    Science.gov (United States)

    Dong, Jie; Cao, Dong-Sheng; Miao, Hong-Yu; Liu, Shao; Deng, Bai-Chuan; Yun, Yong-Huan; Wang, Ning-Ning; Lu, Ai-Ping; Zeng, Wen-Bin; Chen, Alex F

    2015-01-01

    Molecular descriptors and fingerprints have been routinely used in QSAR/SAR analysis, virtual drug screening, compound search/ranking, drug ADME/T prediction and other drug discovery processes. Since the calculation of such quantitative representations of molecules may require substantial computational skills and efforts, several tools have been previously developed to make an attempt to ease the process. However, there are still several hurdles for users to overcome to fully harness the power of these tools. First, most of the tools are distributed as standalone software or packages that require necessary configuration or programming efforts of users. Second, many of the tools can only calculate a subset of molecular descriptors, and the results from multiple tools need to be manually merged to generate a comprehensive set of descriptors. Third, some packages only provide application programming interfaces and are implemented in different computer languages, which pose additional challenges to the integration of these tools. A freely available web-based platform, named ChemDes, is developed in this study. It integrates multiple state-of-the-art packages (i.e., Pybel, CDK, RDKit, BlueDesc, Chemopy, PaDEL and jCompoundMapper) for computing molecular descriptors and fingerprints. ChemDes not only provides friendly web interfaces to relieve users from burdensome programming work, but also offers three useful and convenient auxiliary tools for format converting, MOPAC optimization and fingerprint similarity calculation. Currently, ChemDes has the capability of computing 3679 molecular descriptors and 59 types of molecular fingerprints. ChemDes provides users an integrated and friendly tool to calculate various molecular descriptors and fingerprints. It is freely available at http://www.scbdd.com/chemdes. The source code of the project is also available as a supplementary file. Graphical abstract:An overview of ChemDes. A platform for computing various molecular

  1. Possibility of gas sensor based on C{sub 20} molecular devices

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Wenkai [School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025 (China); Yang, Chuanlu, E-mail: yangchuanlu@126.com [School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025 (China); Zou, Dongqing [School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 (China); Sun, Zhaopeng [School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025 (China); Ji, Guomin [Electrical and Computer Engineering, The University of Oklahoma, Norman, Tulsa, OK 74078 (United States)

    2017-06-09

    We theoretically investigate the possibility of diatomic gas detection (NO, CO, O{sub 2}) by making use of the transport properties of the C{sub 20} molecular junctions. The calculations are performed by using nonequilibrium Green's function (NEGF) formalism in combination with density functional theory (DFT). In this work, we systematically study the most stable adsorption structural configurations, adsorption energy, and the transport properties on C{sub 20} molecular junctions with these diatomic gas molecules. It is found that NO and O{sub 2} gas molecule can be detected selectively. We suggest its possibility of nanosensors for highly sensitive and selective based on C{sub 20} molecular junction systems. - Highlights: • The most favorable adsorption site is investigated. • The mechanism of gas sensors is revealed. • NO and O{sub 2} gas molecules can be detected by C{sub 20} selectively.

  2. MOLECULAR CLIPS BASED ON THE CROWN ETHERS: PROSPECTIVE RECEPTORS FOR THE Sr2+CATIONS REMOVAL

    Directory of Open Access Journals (Sweden)

    A. Yu. Lyapunov

    2015-04-01

    Full Text Available Strontium cation complexation with diphenylglycoluril-based molecular clips containing 12-crown-4, 15-crown-5, 18-crown-6 and 21-crown-7 residues was qualitatively studied by FAB mass-spectrometry. It was found that at low concentrations of Sr2+ cations molecular clip with fragments of 15-crown-5 is the most effective, and it is assumed that it is due to the formation of the most stable «sandwich-type» complex. The higher removal degree with an excess of Sr2+ cations is observed in the case of molecular clips with fragments of 18-crown-6 due to the formation of 1:2 composition complexes.

  3. Mass Spectrometry Based Molecular 3D-Cartography of Plant Metabolites.

    Science.gov (United States)

    Floros, Dimitrios J; Petras, Daniel; Kapono, Clifford A; Melnik, Alexey V; Ling, Tie-Jun; Knight, Rob; Dorrestein, Pieter C

    2017-01-01

    Plants play an essential part in global carbon fixing through photosynthesis and are the primary food and energy source for humans. Understanding them thoroughly is therefore of highest interest for humanity. Advances in DNA and RNA sequencing and in protein and metabolite analysis allow the systematic description of plant composition at the molecular level. With imaging mass spectrometry, we can now add a spatial level, typically in the micrometer-to-centimeter range, to their compositions, essential for a detailed molecular understanding. Here we present an LC-MS based approach for 3D plant imaging, which is scalable and allows the analysis of entire plants. We applied this approach in a case study to pepper and tomato plants. Together with MS/MS spectra library matching and spectral networking, this non-targeted workflow provides the highest sensitivity and selectivity for the molecular annotations and imaging of plants, laying the foundation for studies of plant metabolism and plant-environment interactions.

  4. MOLECULAR COMPLEXES OF SULPHUR DIOXIDE WITH N,O-CONTAINING ORGANIC BASES (REVIEW

    Directory of Open Access Journals (Sweden)

    R. E. Khoma

    2016-10-01

    Full Text Available The literature data on the synthesis, stoichiometry, structure and relative stability of molecular  complexes of sulphur dioxide with N,O-containing organic bases have been systematized and  generalized. It was shown that the yield of the reaction product of sulfur dioxide with organic  bases (such as amines are strongly influenced by the conditions of synthesis: the nature of  the solvent (basicity, polarity, the temperature and SO2:L ratio in the reaction medium. The stoichiometry of SO2*nL molecular complexes depends on ligand denticity, as well as its  ability to H-bonding. The reaction of the sulfur oxide (IV with organic bases can give S←N and S←O complexes. With the increase of the value of base proton affinity the decrease ΔrSN values has been marked. Characteristic parameter Δr SN = r SN – a1(rS+ rN (where rSNis the S←N donor-acceptor bond length has been determined by microwave spectroscopy and X-ray analysis, rSand rNwere the tabulated values of the homopolar covalent radii of sulphur and nitrogen heteroatoms. The dependence of formation enthalpy of molecular complexes of basic amines and spectral characteristics has been noted; enthalpy-entropy compensation for S←N and S←O complex-es has been stated. Despite the limited experimental data on the thermodynamics of complex formation and the lengths of donor-acceptor bonds for the same compounds it has been found bond S←N strength in SO2 molecular complexes to depend on the intrinsic value of ΔrSN. The contribution of van der Waals forces and charge transfer forces to the formation of molecular complexes of sulphur dioxide has been stated.

  5. Interference between concurrent resistance and endurance exercise: molecular bases and the role of individual training variables.

    Science.gov (United States)

    Fyfe, Jackson J; Bishop, David J; Stepto, Nigel K

    2014-06-01

    Concurrent training is defined as simultaneously incorporating both resistance and endurance exercise within a periodized training regime. Despite the potential additive benefits of combining these divergent exercise modes with regards to disease prevention and athletic performance, current evidence suggests that this approach may attenuate gains in muscle mass, strength, and power compared with undertaking resistance training alone. This has been variously described as the interference effect or concurrent training effect. In recent years, understanding of the molecular mechanisms mediating training adaptation in skeletal muscle has emerged and provided potential mechanistic insight into the concurrent training effect. Although it appears that various molecular signaling responses induced in skeletal muscle by endurance exercise can inhibit pathways regulating protein synthesis and stimulate protein breakdown, human studies to date have not observed such molecular 'interference' following acute concurrent exercise that might explain compromised muscle hypertrophy following concurrent training. However, given the multitude of potential concurrent training variables and the limitations of existing evidence, the potential roles of individual training variables in acute and chronic interference are not fully elucidated. The present review explores current evidence for the molecular basis of the specificity of training adaptation and the concurrent interference phenomenon. Additionally, insights provided by molecular and performance-based concurrent training studies regarding the role of individual training variables (i.e., within-session exercise order, between-mode recovery, endurance training volume, intensity, and modality) in the concurrent interference effect are discussed, along with the limitations of our current understanding of this complex paradigm.

  6. 3D-Lab: a collaborative web-based platform for molecular modeling.

    Science.gov (United States)

    Grebner, Christoph; Norrby, Magnus; Enström, Jonatan; Nilsson, Ingemar; Hogner, Anders; Henriksson, Jonas; Westin, Johan; Faramarzi, Farzad; Werner, Philip; Boström, Jonas

    2016-09-01

    The use of 3D information has shown impact in numerous applications in drug design. However, it is often under-utilized and traditionally limited to specialists. We want to change that, and present an approach making 3D information and molecular modeling accessible and easy-to-use 'for the people'. A user-friendly and collaborative web-based platform (3D-Lab) for 3D modeling, including a blazingly fast virtual screening capability, was developed. 3D-Lab provides an interface to automatic molecular modeling, like conformer generation, ligand alignments, molecular dockings and simple quantum chemistry protocols. 3D-Lab is designed to be modular, and to facilitate sharing of 3D-information to promote interactions between drug designers. Recent enhancements to our open-source virtual reality tool Molecular Rift are described. The integrated drug-design platform allows drug designers to instantaneously access 3D information and readily apply advanced and automated 3D molecular modeling tasks, with the aim to improve decision-making in drug design projects.

  7. Molecular and cellular bases of adaptation to a changing environment in microorganisms.

    Science.gov (United States)

    Bleuven, Clara; Landry, Christian R

    2016-10-26

    Environmental heterogeneity constitutes an evolutionary challenge for organisms. While evolutionary dynamics under variable conditions has been explored for decades, we still know relatively little about the cellular and molecular mechanisms involved. It is of paramount importance to examine these molecular bases because they may play an important role in shaping the course of evolution. In this review, we examine the diversity of adaptive mechanisms in the face of environmental changes. We exploit the recent literature on microbial systems because those have benefited the most from the recent emergence of genetic engineering and experimental evolution followed by genome sequencing. We identify four emerging trends: (i) an adaptive molecular change in a pathway often results in fitness trade-off in alternative environments but the effects are dependent on a mutation's genetic background; (ii) adaptive changes often modify transcriptional and signalling pathways; (iii) several adaptive changes may occur within the same molecular pathway but be associated with pleiotropy of different signs across environments; (iv) because of their large associated costs, macromolecular changes such as gene amplification and aneuploidy may be a rapid mechanism of adaptation in the short-term only. The course of adaptation in a variable environment, therefore, depends on the complexity of the environment but also on the molecular relationships among the genes involved and between the genes and the phenotypes under selection. © 2016 The Author(s).

  8. ¿Metrópolis ingobernables? Experiencias europeas ¿Metrópolis ingobernables? Experiencias europeas

    Directory of Open Access Journals (Sweden)

    Christian Lefèvre

    2010-12-01

    Full Text Available Las áreas metropolitanas se han convertido en lugares en los que tienen lugar algunos de los mayores desafíos para el gobierno de nuestras sociedades (desigualdades sociales y territoriales, desarrollo económico, la diversidad étnica y cultural, la preservación del medio ambiente, etc.. Sin embargo, a pesar de su relevancia como espacios para el tratamiento de estos problemas, las áreas metropolitanas tienen grandes dificultades para transformarse en territorios políticos, es decir, para alcanzar un nivel de agente político suficiente (como actor colectivo para producir políticas adecuadas que aborden estos problemas y produzcan estrategias colectivas que orienten su desarrollo futuro. Para tratar este tema, este artículo se centrará en primer lugar en los principales obstáculos que les impiden alcanzar el nivel de actor político, que son comunes a la mayoría de los países europeos: la resistencia del Estado a otorgar a estos territorios las funciones y recursos adecuados en el proceso de descentralización y su preferencia por el reforzamiento de los niveles de gobierno existentes; la oposición de estos niveles de gobierno y la falta de apoyo de la sociedad civil (actores económicos y población. En un segundo apartado, este artículo presentará diferentes experiencias que han tenido lugar en la última década para superar estos obstáculos. Centrándose en la pacificación de las relaciones de poder a nivel metropolitano mediante conferencias, cartas y pactos metropolitanos y “políticas procedimentales” como la planificación estratégica, el autor considera que estas experiencias no parecen ofrecer potencialidades para la reducción del conflicto político entre actores y concluye con un tono pesimista sobre la gobernabilidad de las áreas metropolitanas.Metropolitan areas have become places where some of the major issues and stakes for the government of our societies are taking place (social and territorial

  9. La experiencia vinculante afectiva del sujeto adolescente infractor

    Directory of Open Access Journals (Sweden)

    Paula Vanessa Sánchez

    2012-05-01

    Full Text Available En el presente artículo presento los resultados de la investigación llevada a caboentre los años 2009 y 2010, sobre la experiencia vinculante afectiva del sujeto adolescente infractoren la ciudad de Manizales. Teóricamente la investigación se sustenta en los planteamientos de JhonBowlby sobre los Vínculos; epistemológicamente se fundamenta en una perspectiva construccionistaque indica que los vínculos se construyen en la interacción y en la experiencia cotidiana. En lometodológico, es una investigación hermenéutica de la que emergen tres categorías: el Vínculo conel Lugar mediado por la Movilidad Territorial; el Vínculo Parental, la Paradoja del Desligamiento yel Arraigo Profundo; y El Vínculo con los Otros… Lo Flexible es lo Vinculante.

  10. DEL MARXISMO Y LA EXPERIENCIA DE LA REIAL

    Directory of Open Access Journals (Sweden)

    Miguel Ángel Urrego

    2014-01-01

    Full Text Available El artículo analiza el impacto de los cambios planetarios a partir de la desintegración de la URSS y la hegemonía neoliberal en las izquierdas de América Latina. De igual forma, la manera como circularon en nuestro continente el posmodernismo, la teoría poscolonial y los estudios subalternos, y lo que representaron para los proyectos de utopía social. Finalmente, el artículo aborda la experiencia de la Reial, colectivo de académicos del continente que buscan com- prender las experiencias de las izquierdas; se propone desde allí, refundar las tradiciones utópicas de Latinoamérica.

  11. Antes de los Estudios Culturales. Robert Warshow y la experiencia

    Directory of Open Access Journals (Sweden)

    Antonio Lastra

    2008-01-01

    Full Text Available Este artículo estudia la influencia del concepto de experiencia que desarrolla Robert Warshow. Warshow ha supuesto el contrapunto americano a las teorías desarrolladas por Walter Benjamien en Europa. Si bien ambos insistieron en la pobreza de la experiencia, como resultado de la tecnificación de la sociedad, Warshow supo introducir matizaciones que influyeron en todo el círculo de intelectuales concentrados en Nueva York durante la etapa de consolidación de los Estudios Culturales. This paper studies the influence of the experience concept by Robert Warshow. Warshow is the American counterpoint to theories developed by Walter Benjamin in Europe. Although both insisted in the poverty of experience, as a result of technique, Warshow knew how to introduce nuances that influenced intellectuals in New York as Cultural Studies emerged.

  12. Arquitectura para aguijonear la experiencia de conocer en la escuela

    Directory of Open Access Journals (Sweden)

    Diego Emilio Clementin

    2017-09-01

    Full Text Available El presente artículo es una invitación para que los docentes asumamos el desafío de afirmarnos como media­dores de cultura en el marco de un vínculo pedagógico no autoritario, esto significa asumir la responsabilidad de transmitir conocimientos, aguijonear la experiencia de conocer; ulteriormente, el alumno hará con esos co­nocimientos lo que quiera, pueda o necesite, pero luego de haberlos tenido a disposición. Para desarrollar un tema, en el marco de un vínculo pedagógico no autoritario que pueda aguijonear la experiencia de conocer de los alumnos, se sugiere considerar las fases de construcción, elaboración, ejercitación y aplicación durante las clases, no de manera aislada, sino muy articuladas entre sí. 

  13. Cribado de las experiencias adversas en la infancia en preescolares: revisión sistemática

    Directory of Open Access Journals (Sweden)

    Maribel Vega-Arce

    2017-11-01

    Full Text Available El presente artículo busca describir las publicaciones científicas que detallan estrategias y herramientas de cribado del parámetro Experiencias Adversas en la Infancia, disponibles para población preescolar (2 a 5 años. Se realizó una revisión sistemática exploratoria del tema a través de artículos de investigación publicados en revistas arbitradas y con revisión por pares entre enero de 1998 y junio de 2017 e indexados en siete bases de datos internacionales (Biblioteca Cochrane, EBSCO, PubMed, ScienceDirect, Springer, Web of Science y Scielo. Los artículos fueron seleccionados con base en criterios predefinidos, haciendo uso de limitadores y tamización manual. En total, se seleccionaron 20 artículos publicados entre 1999 y el 2017. El cribado de las Experiencias Adversas en la Infancia se realiza por medio de una captación oportunista en un contexto profesional orientado a los cuidadores y niños, que integra acciones de capacitación, aplicación de herramientas de tamización y acogida de los casos identificados. Las herramientas de cribado se diferencian entre entrevistas y cuestionarios. De igual modo, se reporta la periodicidad del cribado, los comportamientos y creencias de los profesionales frente a este y las barreras para su implementación. La revisión confirma que el cribado de las Experiencias Adversas en la Infancia es una temática emergente en el ámbito investigativo. Se hace énfasis en la necesidad de sistematizar y evaluar las estrategias y herramientas para cribado de las Experiencias Adversas en la Infancia, así como desarrollar aproximaciones locales que permitan responder a las necesidades de los niños expuestos a adversidad.

  14. Molecular design toward highly efficient photovoltaic polymers based on two-dimensional conjugated benzodithiophene.

    Science.gov (United States)

    Ye, Long; Zhang, Shaoqing; Huo, Lijun; Zhang, Maojie; Hou, Jianhui

    2014-05-20

    As researchers continue to develop new organic materials for solar cells, benzo[1,2-b:4,5-b']dithiophene (BDT)-based polymers have come to the fore. To improve the photovoltaic properties of BDT-based polymers, researchers have developed and applied various strategies leading to the successful molecular design of highly efficient photovoltaic polymers. Novel polymer materials composed of two-dimensional conjugated BDT (2D-conjugated BDT) have boosted the power conversion efficiency of polymer solar cells (PSCs) to levels that exceed 9%. In this Account, we summarize recent progress related to the design and synthesis of 2D-conjugated BDT-based polymers and discuss their applications in highly efficient photovoltaic devices. We introduce the basic considerations for the construction of 2D-conjugated BDT-based polymers and systematic molecular design guidelines. For example, simply modifying an alkoxyl-substituted BDT to form an alkylthienyl-substituted BDT can improve the polymer hole mobilities substantially with little effect on their molecular energy level. Secondly, the addition of a variety of chemical moieties to the polymer can produce a 2D-conjugated BDT unit with more functions. For example, the introduction of a conjugated side chain with electron deficient groups (such as para-alkyl-phenyl, meta-alkoxyl-phenyl, and 2-alkyl-3-fluoro-thienyl) allowed us to modulate the molecular energy levels of 2D-conjugated BDT-based polymers. Through the rational design of BDT analogues such as dithienobenzodithiophene (DTBDT) or the insertion of larger π bridges, we can tune the backbone conformations of these polymers and modulate their photovoltaic properties. We also discuss the influence of 2D-conjugated BDT on polymer morphology and the blends of these polymers with phenyl-C61 (or C71)-butyric acid methyl ester (PCBM). Finally, we summarize the various applications of the 2D-conjugated BDT-based polymers in highly efficient PSC devices. Overall, this Account

  15. A novel energy conversion based method for velocity correction in molecular dynamics simulations

    International Nuclear Information System (INIS)

    Jin, Hanhui; Liu, Ningning; Ku, Xiaoke; Fan, Jianren

    2017-01-01

    Molecular dynamics (MD) simulation has become an important tool for studying micro- or nano-scale dynamics and the statistical properties of fluids and solids. In MD simulations, there are mainly two approaches: equilibrium and non-equilibrium molecular dynamics (EMD and NEMD). In this paper, a new energy conversion based correction (ECBC) method for MD is developed. Unlike the traditional systematic correction based on macroscopic parameters, the ECBC method is developed strictly based on the physical interaction processes between the pair of molecules or atoms. The developed ECBC method can apply to EMD and NEMD directly. While using MD with this method, the difference between the EMD and NEMD is eliminated, and no macroscopic parameters such as external imposed potentials or coefficients are needed. With this method, many limits of using MD are lifted. The application scope of MD is greatly extended.

  16. Hybrid DNA and Enzyme Based Computing for Address Encoding, Link Switching and Error Correction in Molecular Communication

    Science.gov (United States)

    Walsh, Frank; Balasubramaniam, Sasitharan; Botvich, Dmitri; Suda, Tatsuya; Nakano, Tadashi; Bush, Stephen F.; Foghlú, Mícheál Ó.

    This paper proposes a biological cell-based communication protocol to enable communication between biological nanodevices. Inspired by existing communication network protocols, our solution combines two molecular computing techniques (DNA and enzyme computing), to design a protocol stack for molecular communication networks. Based on computational requirements of each layer of the stack, our solution specifies biomolecule address encoding/decoding, error correction and link switching mechanisms for molecular communication networks.

  17. Smart cities, smart lights. Digital signane y experiencia urbana

    OpenAIRE

    Flore, Giovanni; Pozzoni, Alfio

    2012-01-01

    Este artículo aborda la experiencia lumínica en la ciudad inteligente y digital o, dicho de otro modo, el uso, cada vez mayor, de la digital signane visual en el entorno urbano, al aire libre y en lugares públicos. La investigación se centra en las áreas de la ciudad donde esta "contaminación" digital goza de mayor visibilidad y accesibilidad, es decir, las zonas comerciales.

  18. La Rabia, Crónica de una Experiencia

    OpenAIRE

    Elmer Escobar Cifuentes

    2005-01-01

    PREFACIO De tanto en tanto es preciso reescribir la historia no porque se hayan descubierto hechos nuevos, si no porque se perciben aspectos diferentes, porque el progreso conduce a puntos de vista que permiten percibir y juzgar el pasado desde ángulos nuevos. Goethe (Tomado de “Pasteur, Una Ciencia Un Estilo, Un Siglo”. Bruno Latour. 1995.) RESUMEN. LA RABIA, CRÓNICA DE UNA EXPERIENCIA, presenta la situación de esta zoonosis en Colombia desd...

  19. Museos construidos y reconstruidos. Experiencias educativas para la creatividad

    Directory of Open Access Journals (Sweden)

    Romina Elisondo

    2015-09-01

    Full Text Available Los museos son espacios educativos promisorios para el aprendizaje y la creatividad. En el artículo contamos experiencias vinculadas a la construcción de propuestas educativas en museos, entendidos como construcciones sociales. Específicamente, nos referimos a dos propuestas educativas: un museo construido en el aula y una visita a un museo fuera del aula. Nos interesa describir las propuestas desarrolladas haciendo especial hincapié en las percepciones y valoraciones de los estudiantes respecto de las potencialidades educativas de los museos. Participaron de las experiencias estudiantes de las carreras de Licenciatura en Psicopedagogía y Educación Especial de la Universidad Nacional de Río Cuarto. Los museos, construidos y visitados, generan espacios para aprender y vivenciar experiencias significativas de aprendizaje. También se observan impactos positivos de los museos en la promoción de la creatividad y el desarrollo de innovaciones educativas. Historias personales, grupales y sociales circulan por los museos configurando entornos propicios para construir conocimientos dentro y fuera de las aulas.

  20. Grid-based Continual Analysis of Molecular Interior for Drug Discovery, QSAR and QSPR.

    Science.gov (United States)

    Potemkin, Andrey V; Grishina, Maria A; Potemkin, Vladimir A

    2017-01-01

    In 1979, R.D.Cramer and M.Milne made a first realization of 3D comparison of molecules by aligning them in space and by mapping their molecular fields to a 3D grid. Further, this approach was developed as the DYLOMMS (Dynamic Lattice- Oriented Molecular Modelling System) approach. In 1984, H.Wold and S.Wold proposed the use of partial least squares (PLS) analysis, instead of principal component analysis, to correlate the field values with biological activities. Then, in 1988, the method which was called CoMFA (Comparative Molecular Field Analysis) was introduced and the appropriate software became commercially available. Since 1988, a lot of 3D QSAR methods, algorithms and their modifications are introduced for solving of virtual drug discovery problems (e.g., CoMSIA, CoMMA, HINT, HASL, GOLPE, GRID, PARM, Raptor, BiS, CiS, ConGO,). All the methods can be divided into two groups (classes):1. Methods studying the exterior of molecules; 2) Methods studying the interior of molecules. A series of grid-based computational technologies for Continual Molecular Interior analysis (CoMIn) are invented in the current paper. The grid-based analysis is fulfilled by means of a lattice construction analogously to many other grid-based methods. The further continual elucidation of molecular structure is performed in various ways. (i) In terms of intermolecular interactions potentials. This can be represented as a superposition of Coulomb, Van der Waals interactions and hydrogen bonds. All the potentials are well known continual functions and their values can be determined in all lattice points for a molecule. (ii) In the terms of quantum functions such as electron density distribution, Laplacian and Hamiltonian of electron density distribution, potential energy distribution, the highest occupied and the lowest unoccupied molecular orbitals distribution and their superposition. To reduce time of calculations using quantum methods based on the first principles, an original quantum

  1. Genetic variability of hull-less barley accessions based on molecular and quantitative data

    Directory of Open Access Journals (Sweden)

    Ricardo Meneses Sayd

    2015-02-01

    Full Text Available The objective of this work was to characterize and quantify the genetic, molecular, and agronomic variability of hull-less barley genotypes, for the selection of parents and identification of genotypes adapted to the irrigated production system in the Brazilian Cerrado. Eighteen hull-less barley accessions were evaluated, and three covered barley accessions served as reference. The characterization was based on 157 RAPD molecular markers and ten agronomic traits. Genetic distance matrices were obtained based on molecular markers and quantitative traits. Graphic grouping and dispersion analyses were performed. Genetic, molecular, and agronomic variability was high among genotypes. Ethiopian accessions were genetically more similar, and the Brazilian ones were genetically more distant. For agronomic traits, two more consistent groupings were obtained, one with the most two-rowed materials, and the other with six-rowed materials. The more diverging materials were the two-rowed CI 13453, CN Cerrado 5, CN Cerrado 1, and CN Cerrado 2. The PI 356466, CN Cerrado 1, PI 370799, and CI 13453 genotypes show agronomic traits of interest and, as genetically different genotypes, they are indicated for crossing, in breeding programs.

  2. Fighting high molecular weight in bioactive molecules with sub-pharmacophore-based virtual screening.

    Science.gov (United States)

    von Korff, Modest; Freyss, Joel; Sander, Thomas; Boss, Christoph; Ciana, Claire-Lise

    2012-02-27

    A new subpharmacophore-based virtual screening method is introduced. Subpharmacophores are derived from large active molecules to detect small bioactive molecules as seeds for starting points in medicinal chemistry programs. A large data set was assembled from the ChEMBL database to check the validity of this approach. Molecules for 133 targets with molecular weights between 450 and 850 were selected as queries. For the query molecules, the pharmacophore descriptors were calculated. Up to 56 000 subpharmacophore descriptors with five to seven pharmacophore points were derived from the query pharmacophores. The subpharmacophore descriptors were used as queries to screen 1079 test data sets, containing decoys and spike molecules. A maximum upper molecular weight limit of 400 Da was set for the test molecules. Three different chemical fingerprint descriptors were used for comparison purposes. The subpharmacophore approach detected active molecules for 85 out of 133 targets and outperformed the chemical fingerprints. This ligand-based virtual screening experiment was triggered by the needs of medicinal chemistry. Applying the subpharmacophore method in a medicinal chemistry program, where a lead molecule with a molecular weight of 800 Da was available, resulted in a new series of molecules with molecular weights below 400.

  3. Experiencias para observar el fenómeno de fluorescencia con luz ultravioleta

    Directory of Open Access Journals (Sweden)

    Heredia Avalos, S.

    2008-09-01

    Full Text Available La fluorescencia tiene lugar cuando una sustancia emite luz visible al absorber radiación de una longitud de onda menor, como por ejemplo luz ultravioleta. La diferencia entre la energía absorbida (del fotón ultravioleta y la emitida (del fotón visible se disipa en forma de calor. Se dice que la sustancia posee fluorescenciacuando este proceso es muy rápido; si es más lento se dice que la sustancia posee fosforescencia. A continuación se describen varias experiencias sencillas para poner de manifiesto el fenómeno de fluorescencia. Todas ellas requieren de reactivos y materiales fácilmente accesibles y asequibles y se pueden realizar con alumnos de secundaria o de bachillerato para poner de manifiesto este fenómeno. Además, también se propone una experiencia en la que se observa la reversibilidad de las reacciones químicas ácido-base a través de la fluorescencia.

  4. A experiencia de ser surdo: uma descrição fenomenológica

    Directory of Open Access Journals (Sweden)

    Rodrigo Rosso Marques

    2016-04-01

    Full Text Available A presente tese expoe uma pesquisa ontologica sobre o Ser Surdo, fundamentada no corpo proprio; uma reflexao sobre as pessoas surdas antes de destacar seus aspectos culturais. O que leva essas pessoas a produzir estes aspectos? Seria apenas uma necessidade linguistica? Objetivando repensar a questao da deficiencia e da cultura, a fundamentacao parte de uma premissa fenomenologica nos estudos de Maurice Merleau-Ponty; em particular, da sua obra Fenomenologia da Percepcao, a qual aborda a questao do corpo proprio. A tese foi desenvolvida com base na experiencia da surdez do proprio autor, uma vez que, atuando como ator e autor da experiencia em diversos campos, vivenciou a transicao para a surdez, o desespero e aceitacao da familia, o cotidiano escolar na infancia, na adolescencia, na juventude e maturidade, e nos diversos niveis de ensino ate a conclusao desta pesquisa. Desenvolvido sob o método descritivo, a abordagem fenomenologica induz a uma analise do corpo enquanto agente essencial das atitudes que descrevem a pessoa surda; atitudes essas, tomadas por um grupo de pessoas surdas, evidenciam a chamada “cultura surda”. Como resultado, evidenciaram-se caracteristicas corporais e perceptuais que sao especificas das pessoas surdas, constituindo-lhes a essencia de ser e contrapondo a questao da deficiencia. Nao obstante, a pesquisa ainda apresenta novas formas de repensar os estudos sobre as pessoas surdas, naquilo que sempre foi rejeitado como uma possibilidade a elas: o som.

  5. Contemporary nucleic acid-based molecular techniques for detection, identification, and characterization of Bifidobacterium.

    Science.gov (United States)

    Mianzhi, Yao; Shah, Nagendra P

    2017-03-24

    Bifidobacteria are one of the most important bacterial groups found in the gastrointestinal tract of humans. Medical and food industry researchers have focused on bifidobacteria because of their health-promoting properties. Researchers have historically relied on classic phenotypic approaches (culture and biochemical tests) for detection and identification of bifidobacteria. Those approaches still have values for the identification and detection of some bifidobacterial species, but they are often labor-intensive and time-consuming and can be problematic in differentiating closely related species. Rapid, accurate, and reliable methods for detection, identification, and characterization of bifidobacteria in a mixed bacterial population have become a major challenge. The advent of nucleic acid-based molecular techniques has significantly advanced isolation and detection of bifidobacteria. Diverse nucleic acid-based molecular techniques have been employed, including hybridization, target amplification, and fingerprinting. Certain techniques enable the detection, characterization, and identification at genus-, species-, and strains-levels, whereas others allow typing of species or strains of bifidobacteria. In this review, an overview of methodological principle, technique complexity, and application of various nucleic acid-based molecular techniques for detection, identification, and characterization of bifidobacteria is presented. Advantages and limitations of each technique are discussed, and significant findings based on particular techniques are also highlighted.

  6. Smartphone-Based Mobile Detection Platform for Molecular Diagnostics and Spatiotemporal Disease Mapping.

    Science.gov (United States)

    Song, Jinzhao; Pandian, Vikram; Mauk, Michael G; Bau, Haim H; Cherry, Sara; Tisi, Laurence C; Liu, Changchun

    2018-04-03

    Rapid and quantitative molecular diagnostics in the field, at home, and at remote clinics is essential for evidence-based disease management, control, and prevention. Conventional molecular diagnostics requires extensive sample preparation, relatively sophisticated instruments, and trained personnel, restricting its use to centralized laboratories. To overcome these limitations, we designed a simple, inexpensive, hand-held, smartphone-based mobile detection platform, dubbed "smart-connected cup" (SCC), for rapid, connected, and quantitative molecular diagnostics. Our platform combines bioluminescent assay in real-time and loop-mediated isothermal amplification (BART-LAMP) technology with smartphone-based detection, eliminating the need for an excitation source and optical filters that are essential in fluorescent-based detection. The incubation heating for the isothermal amplification is provided, electricity-free, with an exothermic chemical reaction, and incubation temperature is regulated with a phase change material. A custom Android App was developed for bioluminescent signal monitoring and analysis, target quantification, data sharing, and spatiotemporal mapping of disease. SCC's utility is demonstrated by quantitative detection of Zika virus (ZIKV) in urine and saliva and HIV in blood within 45 min. We demonstrate SCC's connectivity for disease spatiotemporal mapping with a custom-designed website. Such a smart- and connected-diagnostic system does not require any lab facilities and is suitable for use at home, in the field, in the clinic, and particularly in resource-limited settings in the context of Internet of Medical Things (IoMT).

  7. 3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold.

    Science.gov (United States)

    Abbasi, Maryam; Sadeghi-Aliabadi, Hojjat; Amanlou, Massoud

    2018-05-01

    Heat shock protein 90(Hsp90), as a molecular chaperone, play a crucial role in folding and proper function of many proteins. Hsp90 inhibitors containing isoxazole scaffold are currently being used in the treatment of cancer as tumor suppressers. Here in the present studies, new compounds based on isoxazole scaffold were predicted using a combination of molecular modeling techniques including three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking and molecular dynamic (MD) simulations. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were also done. The steric and electrostatic contour map of CoMFA and CoMSIA were created. Hydrophobic, hydrogen bond donor and acceptor of CoMSIA model also were generated, and new compounds were predicted by CoMFA and CoMSIA contour maps. To investigate the binding modes of the predicted compounds in the active site of Hsp90, a molecular docking simulation was carried out. MD simulations were also conducted to evaluate the obtained results on the best predicted compound and the best reported Hsp90 inhibitors in the 3D-QSAR model. Findings indicate that the predicted ligands were stable in the active site of Hsp90.

  8. Molecular-based tumour subtypes of canine mammary carcinomas assessed by immunohistochemistry

    Directory of Open Access Journals (Sweden)

    Sarli Giuseppe

    2010-01-01

    Full Text Available Abstract Background Human breast cancer is classified by gene expression profile into subtypes consisting of two hormone (oestrogen and/or progesterone receptor-positive types (luminal-like A and luminal-like B and three hormone receptor-negative types [human epidermal growth factor receptor 2-expressing, basal-like, and unclassified ("normal-like"]. Immunohistochemical surrogate panels are also proposed to potentially identify the molecular-based groups. The present study aimed to apply an immunohistochemical panel (anti-ER, -PR, -ERB-B2, -CK 5/6 and -CK14 in a series of canine malignant mammary tumours to verify the molecular-based classification, its correlation with invasion and grade, and its use as a prognostic aid in veterinary practice. Results Thirty-five tumours with luminal pattern (ER+ and PR+ were subgrouped into 13 A type and 22 B type, if ERB-B2 positive or negative. Most luminal-like A and basal-like tumours were grade 1 carcinomas, while the percentage of luminal B tumours was higher in grades 2 and 3 (Pearson Chi-square P = 0.009. No difference in the percentage of molecular subtypes was found between simple and complex/mixed carcinomas (Pearson Chi-square P = 0.47. No significant results were obtained by survival analysis, even if basal-like tumours had a more favourable prognosis than luminal-like lesions. Conclusion The panel of antibodies identified only three tumour groups (luminal-like A and B, and basal-like in the dog. Even though canine mammary tumours may be a model of human breast cancer, the existence of the same carcinoma molecular subtypes in women awaits confirmation. Canine mammary carcinomas show high molecular heterogeneity, which would benefit from a classification based on molecular differences. Stage and grade showed independent associations with survival in the multivariate regression, while molecular subtype grouping and histological type did not show associations. This suggests that caution should be

  9. Friction in Carborane-Based Molecular Rotors Driven by Gas Flow or Electric Field: Classical Molecular Dynamics

    Czech Academy of Sciences Publication Activity Database

    Prokop, Alexandr; Vacek, Jaroslav; Michl, Josef

    2012-01-01

    Roč. 6, č. 3 (2012), s. 1901-1914 ISSN 1936-0851 R&D Projects: GA ČR GA203/09/1802; GA MŠk ME09020 Institutional research plan: CEZ:AV0Z40550506 Keywords : molecular rotors * molecular dynamics * potential energy barriers * friction * intramolecular vibrational redistribution Subject RIV: CC - Organic Chemistry Impact factor: 12.062, year: 2012

  10. Molecular dynamics based simulations to study the fracture strength of monolayer graphene oxide

    Science.gov (United States)

    Verma, Akarsh; Parashar, Avinash

    2018-03-01

    The aim of this article is to study the effects of functional groups such as hydroxyl, epoxide and carboxyl on the fracture toughness of graphene. These functional groups form the backbone of the intrinsic atomic structure of graphene oxide (GO). Molecular dynamics based simulations were performed in conjunction with reactive force field parameters to capture the Mode-I fracture toughness of functionalised graphene. Simulations were performed in stages, to study the effect of these functional groups, individually as well as all together on the fracture toughness of GO nanosheets. The molecular dynamics based simulations performed in this article helps us to conclude that the spatial distribution and concentration of functional groups significantly affects the fracture behavior of GO nanosheets.

  11. Modeling the relationship between body weight and energy intake: a molecular diffusion-based approach.

    Science.gov (United States)

    Gong, Zhejun; Gong, Zhefeng

    2012-06-29

    Body weight is at least partly controlled by the choices made by a human in response to external stimuli. Changes in body weight are mainly caused by energy intake. By analyzing the mechanisms involved in food intake, we considered that molecular diffusion plays an important role in body weight changes. We propose a model based on Fick's second law of diffusion to simulate the relationship between energy intake and body weight. This model was applied to food intake and body weight data recorded in humans; the model showed a good fit to the experimental data. This model was also effective in predicting future body weight. In conclusion, this model based on molecular diffusion provides a new insight into the body weight mechanisms. This article was reviewed by Dr. Cabral Balreira (nominated by Dr. Peter Olofsson), Prof. Yang Kuang and Dr. Chao Chen.

  12. Demonstration of molecular assembly on Si (100) for CMOS-compatible molecule-based electronic devices.

    Science.gov (United States)

    Gergel-Hackett, Nadine; Zangmeister, Christopher D; Hacker, Christina A; Richter, Lee J; Richter, Curt A

    2008-04-02

    In this work, we establish the potential of a UV-promoted direct attachment of alkanes with alcohol and thiol linkers to the silicon (100) surfaces for use in molecular electronic devices with increased potential for integration with existing CMOS technologies. Characterization of the self-assembled monolayers via Fourier transform infrared spectroscopy, spectroscopic ellipsometry, and X-ray photoemission spectroscopy shows that the films assembled on the Si (100) are comparable in quality, aliphatic monolayer coverage, and extent of substrate oxidation to those assembled on the more extensively studied Si (111) crystal face. Simple Si (100)-based electronic devices fabricated with the monolayers exhibited molecule-dependent electrical characteristics. These data highlight the effectiveness of the assembly on Si (100), the ability to fabricate enclosed Si (100)-based molecular devices, and the potential for the future integration of these devices with more conventional technologies.

  13. Cellulose acetate-based molecularly imprinted polymeric membrane for separation of vanillin and o-vanillin

    OpenAIRE

    Zhang,Chunjing; Zhong,Shian; Yang,Zhengpeng

    2008-01-01

    Cellulose acetate-based molecularly imprinted polymeric membranes were prepared using vanillin as template molecule. The microscopic structure of the resultant polymeric membranes was characterized by SEM and FTIR spectroscopy, and the selective binding properties and separation capacity of the membranes for vanillin and o-vanillin were tested with binding experiments and separate experiments, respectively. The results showed that the vanillin-imprinted polymeric membranes displayed higher bi...

  14. The Design of a Molecular Assembly Line Based on Biological Molecules

    Science.gov (United States)

    2003-06-01

    the biological molecules polyketide synthase and kinesin, and in some embodiments, may employ biomolecules like DNA as components of the system. The...and will demonstrate how one can construct a purely synthetic analogue of a polyketide synthase . 15. SUBJECT TERMS 16. SECURITY CLASSIFICATION OF...scaffold in programmed assembly and molecular electronics. It is based on the principles of the biological molecules polyketide synthase and kinesin, and in

  15. MALDI mass spectrometry based molecular phenotyping of CNS glial cells for prediction in mammalian brain tissue

    DEFF Research Database (Denmark)

    Hanrieder, Jørg; Wicher, Grzegorz; Bergquist, Jonas

    2011-01-01

    and straightforward methodology for direct characterization of rodent CNS glial cells using MALDI-MS-based intact cell mass spectrometry (ICMS). This molecular phenotyping approach enables monitoring of cell growth stages, (stem) cell differentiation, as well as probing cellular responses towards different...... tracers for prediction of oligodendroglial and astroglial localization in brain tissue. The different cell type specific protein distributions in tissue were validated using immunohistochemistry. ICMS of intact neuroglia is a simple and straightforward approach for characterization and discrimination...

  16. Feasibility study of molecular memory device based on DNA using methylation to store information

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Liming; Al-Dirini, Feras [Department of Electrical and Electronic Engineering, The University of Melbourne, Parkville 3010 (Australia); Center for Neural Engineering (CfNE), The University of Melbourne, Carlton 3053 (Australia); National ICT Australia, The University of Melbourne, Parkville 3010 (Australia); Qiu, Wanzhi; Skafidas, Efstratios, E-mail: sskaf@unimelb.edu.au [Department of Electrical and Electronic Engineering, The University of Melbourne, Parkville 3010 (Australia); Center for Neural Engineering (CfNE), The University of Melbourne, Carlton 3053 (Australia); Hossain, Faruque M. [Center for Neural Engineering (CfNE), The University of Melbourne, Carlton 3053 (Australia); Evans, Robin [Department of Electrical and Electronic Engineering, The University of Melbourne, Parkville 3010 (Australia)

    2016-07-14

    DNA, because of its robustness and dense information storage capability, has been proposed as a potential candidate for next-generation storage media. However, encoding information into the DNA sequence requires molecular synthesis technology, which to date is costly and prone to synthesis errors. Reading the DNA strand information is also complex. Ideally, DNA storage will provide methods for modifying stored information. Here, we conduct a feasibility study investigating the use of the DNA 5-methylcytosine (5mC) methylation state as a molecular memory to store information. We propose a new 1-bit memory device and study, based on the density functional theory and non-equilibrium Green's function method, the feasibility of electrically reading the information. Our results show that changes to methylation states lead to changes in the peak of negative differential resistance which can be used to interrogate memory state. Our work demonstrates a new memory concept based on methylation state which can be beneficial in the design of next generation DNA based molecular electronic memory devices.

  17. Band-selective chemical exchange saturation transfer imaging with hyperpolarized xenon-based molecular sensors.

    Science.gov (United States)

    Meldrum, Tyler; Bajaj, Vikram S; Wemmer, David E; Pines, Alexander

    2011-12-01

    Molecular imaging based on saturation transfer in exchanging systems is a tool for amplified and chemically specific magnetic resonance imaging. Xenon-based molecular sensors are a promising category of molecular imaging agents in which chemical exchange of dissolved xenon between its bulk and agent-bound phases has been use to achieve sub-picomolar detection sensitivity. Control over the saturation transfer dynamics, particularly when multiple exchanging resonances are present in the spectra, requires saturation fields of limited bandwidth and is generally accomplished by continuous wave irradiation. We demonstrate instead how band-selective saturation sequences based on multiple pulse inversion elements can yield saturation bandwidth tuneable over a wide range, while depositing less RF power in the sample. We show how these sequences can be used in imaging experiments that require spatial-spectral and multispectral saturation. The results should be applicable to all CEST experiments and, in particular, will provide the spectroscopic control required for applications of arrays of xenon chemical sensors in microfluidic chemical analysis devices. Copyright © 2011 Elsevier Inc. All rights reserved.

  18. Molecular phylogeny of Toxoplasmatinae: comparison between inferences based on mitochondrial and apicoplast genetic sequences

    Directory of Open Access Journals (Sweden)

    Michelle Klein Sercundes

    2016-03-01

    Full Text Available Abstract Phylogenies within Toxoplasmatinae have been widely investigated with different molecular markers. Here, we studied molecular phylogenies of the Toxoplasmatinae subfamily based on apicoplast and mitochondrial genes. Partial sequences of apicoplast genes coding for caseinolytic protease (clpC and beta subunit of RNA polymerase (rpoB, and mitochondrial gene coding for cytochrome B (cytB were analyzed. Laboratory-adapted strains of the closely related parasites Sarcocystis falcatula and Sarcocystis neurona were investigated, along with Neospora caninum, Neospora hughesi, Toxoplasma gondii (strains RH, CTG and PTG, Besnoitia akodoni, Hammondia hammondiand two genetically divergent lineages of Hammondia heydorni. The molecular analysis based on organellar genes did not clearly differentiate between N. caninum and N. hughesi, but the two lineages of H. heydorni were confirmed. Slight differences between the strains of S. falcatula and S. neurona were encountered in all markers. In conclusion, congruent phylogenies were inferred from the three different genes and they might be used for screening undescribed sarcocystid parasites in order to ascertain their phylogenetic relationships with organisms of the family Sarcocystidae. The evolutionary studies based on organelar genes confirm that the genusHammondia is paraphyletic. The primers used for amplification of clpC and rpoB were able to amplify genetic sequences of organisms of the genus Sarcocystisand organisms of the subfamily Toxoplasmatinae as well.

  19. Feasibility study of molecular memory device based on DNA using methylation to store information

    International Nuclear Information System (INIS)

    Jiang, Liming; Al-Dirini, Feras; Qiu, Wanzhi; Skafidas, Efstratios; Hossain, Faruque M.; Evans, Robin

    2016-01-01

    DNA, because of its robustness and dense information storage capability, has been proposed as a potential candidate for next-generation storage media. However, encoding information into the DNA sequence requires molecular synthesis technology, which to date is costly and prone to synthesis errors. Reading the DNA strand information is also complex. Ideally, DNA storage will provide methods for modifying stored information. Here, we conduct a feasibility study investigating the use of the DNA 5-methylcytosine (5mC) methylation state as a molecular memory to store information. We propose a new 1-bit memory device and study, based on the density functional theory and non-equilibrium Green's function method, the feasibility of electrically reading the information. Our results show that changes to methylation states lead to changes in the peak of negative differential resistance which can be used to interrogate memory state. Our work demonstrates a new memory concept based on methylation state which can be beneficial in the design of next generation DNA based molecular electronic memory devices.

  20. Genetic Diversity of Some Sweet Cherry Cultivars Based on Molecular Markers

    Directory of Open Access Journals (Sweden)

    Ioana Virginia Berindean

    2016-11-01

    Full Text Available Sweet cherry (Prunus avium L., originated around the Caspian and Black Sea, is an important fruit tree species of economic interest, and hence, breeding and conservation are requested (. Genetic analysis at the molecular level can be used effectively to study molecular polymorphism existing between intraspecific and interspecific tree species and phylogenetic relationships between them and their hybrids. The purpose of this study was to characterize and determine genetic relationships among the sweet cherry native genotypes belonging to Fruit Research & Development Station Bistrita, Romania, using RAPD markers. To eliminate the existence of possible synonyms from national romanian collection, we collect four Van cultivars, from four different national collection. For molecular analysis of the 16 varieties of sweet cherry were considered 13 RAPD primers selected from the literature. They were later used to determine the genetic variability at the molecular level using PAST program, and the dendrogram was generated based on Jaccard’s genetic distance. The dendrogram constructed by PAST software. The quantity and quality of the DNA obtained was suitable to achieve PCR amplification step. Only seven out of the 13 RAPD primers have generate polymorphic bands. The rest of seven were monomorphics. The most polymorphic primer was OPB10 which generated 11 bands from which 100% were polymorphic.Seven RAPD primers generated a high level of polymorphism which allowed to divide these cherry varieties into two groups according to their genetic geographical origin and the pedigree.

  1. Molecular phylogeny and evolution of Scomber (Teleostei: Scombridae) based on mitochondrial and nuclear DNA sequences

    Science.gov (United States)

    Cheng, Jiao; Gao, Tianxiang; Miao, Zhenqing; Yanagimoto, Takashi

    2011-03-01

    A molecular phylogenetic analysis of the genus Scomber was conducted based on mitochondrial (COI, Cyt b and control region) and nuclear (5S rDNA) DNA sequence data in multigene perspective. A variety of phylogenetic analytic methods were used to clarify the current taxonomic Classification and to assess phylogenetic relationships and the evolutionary history of this genus. The present study produced a well-resolved phylogeny that strongly supported the monophyly of Scomber. We confirmed that S. japonicus and S. colias were genetically distinct. Although morphologically and ecologically similar to S. colias, the molecular data showed that S. japonicus has a greater molecular affinity with S. australasicus, which conflicts with the traditional taxonomy. This phylogenetic pattern was corroborated by the mtDNA data, but incompletely by the nuclear DNA data. Phylogenetic concordance between the mitochondrial and nuclear DNA regions for the basal nodes Supports an Atlantic origin for Scomber. The present-day geographic ranges of the species were compared with the resultant molecular phylogeny derived from partition Bayesian analyses of the combined data sets to evaluate possible dispersal routes of the genus. The present-day geographic distribution of Scomber species might be best ascribed to multiple dispersal events. In addition, our results suggest that phylogenies derived from multiple genes and long sequences exhibited improved phylogenetic resolution, from which we conclude that the phylogenetic reconstruction is a reliable representation of the evolutionary history of Scomber.

  2. Synchrotron based mass spectrometry to investigate the molecular properties of mineral-organic associations

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Suet Yi; Kleber, Markus; Takahashi, Lynelle K.; Nico, Peter; Keiluweit, Marco; Ahmed, Musahid

    2013-04-01

    Soil organic matter (OM) is important because its decay drives life processes in the biosphere. Analysis of organic compounds in geological systems is difficult because of their intimate association with mineral surfaces. To date there is no procedure capable of quantitatively separating organic from mineral phases without creating artifacts or mass loss. Therefore, analytical techniques that can (a) generate information about both organic and mineral phases simultaneously and (b) allow the examination of predetermined high-interest regions of the sample as opposed to conventional bulk analytical techniques are valuable. Laser Desorption Synchrotron Postionization (synchrotron-LDPI) mass spectrometry is introduced as a novel analytical tool to characterize the molecular properties of organic compounds in mineral-organic samples from terrestrial systems, and it is demonstrated that when combined with Secondary Ion Mass Spectrometry (SIMS), can provide complementary information on mineral composition. Mass spectrometry along a decomposition gradient in density fractions, verifies the consistency of our results with bulk analytical techniques. We further demonstrate that by changing laser and photoionization energies, variations in molecular stability of organic compounds associated with mineral surfaces can be determined. The combination of synchrotron-LDPI and SIMS shows that the energetic conditions involved in desorption and ionization of organic matter may be a greater determinant of mass spectral signatures than the inherent molecular structure of the organic compounds investigated. The latter has implications for molecular models of natural organic matter that are based on mass spectrometric information.

  3. El Observatorio de Violencia de Género en Bizkaia (OVGB: una Experiencia de Buenas Prácticas (The Observatory on Gender-based Violence in Bizkaia (OVGB: an Experience of Good Practices

    Directory of Open Access Journals (Sweden)

    Berta Díaz Arbesú

    2015-06-01

    Full Text Available The Observatory on Gender-based Violence in Bizkaia (OVGB emerged as an initiative of the Social Action Department of Bizkaia Provincial Council (DFB in 2003.  It began to operate in 2004. This Observatory has two main objectives: To understand the reality and evolution of the situations of violence against women in Bizkaia.To make recommendations and proposals to improve the services and facilities offered by public institutions in the field of gender-based violence. Its work on compiling data on dealing with situations of gender violence within the social sphere, where there are multiple information sources, is of particular interest (123. Data gathering process coordinated by the Indicators Working Party. Along with the information on a social level, the political and legal data make up a database providing a closer view on the care provided to this collective and the analysis of the evolution.  This knowledge is used to issue recommendations as guidelines for public policies. The work carried out can be found on the OVGB website: http://www.bizkaia.eus/Gizartekintza/Genero_Indarkeria/ca_index.html El Observatorio de Violencia de Género en Bizkaia (OVGB surge como iniciativa del Departamento de Acción Social de la Diputación Foral de Bizkaia (DFB en el año 2003. En 2004 comienzan sus actuaciones. Dos son los objetivos principales de este Observatorio: Conocer la realidad y la evolución de las situaciones de violencia contra las mujeres en Bizkaia.Formular recomendaciones y propuestas de mejora en los servicios y prestaciones que se ofertan desde las instituciones públicas, en el ámbito de la violencia de género. De todo el trabajo desarrollado resulta de especial interés la compilación de los datos de las actuaciones efectuadas en atención a las víctimas de violencia de género dentro del ámbito social, en el que existen múltiples fuentes informativas (123, proceso de recogida de datos coordinado por el Grupo de Trabajo sobre

  4. Experiencia mexicana en el diseño de seguros ganaderos paramétricos satelitales de tipo catastrófico: bases conceptuales y teóricas

    Directory of Open Access Journals (Sweden)

    Fernando Paz

    2018-04-01

    Full Text Available El desarrollo de instrumentos de gestión de riesgos climáticos permite instrumentar acciones de adaptación ante el cambio climático, además de hacer eficiente el uso de recursos financieros para mitigar los impactos. En México, el empleo de estos instrumentos no se ha documentado, por lo que en este trabajo se desarrolla un marco conceptual-teórico para la instrumentación de seguros ganaderos paramétricos satelitales, con la finalidad de exponer sus ventajas y delimitar sus alcances. Para tal fin, se aplicaron los conceptos de unidad de riesgo, umbral de pago y elementos asociados al seguro, para establecer el riesgo climático que se asocia a las actividades agropecuarias, principalmente por sequías. Bajo el requerimiento crítico de una relación lineal entre el índice espectral y la biomasa vegetal, sin constante aditiva, se usó el índice espectral NDVIcp, optimizado por diversos efectos, lo que dio lugar al desarrollo de un esquema de seguro técnicamente sólido, sin el requisito de contar con información histórica de producción agropecuaria y que, además, refleja fielmente la realidad en campo. Todo lo anterior, permitió sentar las bases para el diseño de un seguro ganadero paramétrico satelital de tipo catastrófico sólido, transparente y conceptualmente accesible a los usuarios del mismo.

  5. Reflexiones sobre la estrategia de rehabilitación basada en la comunidad (RBC: la experiencia de un programa de RBC en Bolivia Reflections on community-based rehabilitation strategy (CBR: the experience of a CBR program in Bolivia

    Directory of Open Access Journals (Sweden)

    Urko Díaz-Aristizabal

    2012-01-01

    Full Text Available La Rehabilitación Basada en la Comunidad (RBC es una estrategia de desarrollo comunitario avalada por la Organización Mundial de la Salud (OMS, la Organización Internacional del Trabajo (OIT y la Organización de las Naciones Unidas para la Educación, la Ciencia y la Cultura (UNESCO, que persigue la rehabilitación, la igualdad de oportunidades y la integración social de las Personas con Discapacidad (PD en sus entornos. Con este objetivo promueve la colaboración entre las PD, sus familias y los diferentes actores de la comunidad involucrados, así como el liderazgo comunitario y la participación de las PD mediante el impulso de la colaboración multisectorial. Este artículo expone los antecedentes históricos y las características fundamentales de la estrategia de RBC a partir de un programa llevado a cabo por una fundación del departamento de Cochabamba (Bolivia, para después incidir en algunos aspectos referentes al contexto sociocultural, que especialmente en situaciones de interculturalidad, pueden determinar que un programa de RBC tenga éxito o esté abocado al fracaso.Community-Based Rehabilitation (CBR is a strategy for community development endorsed by the World Health Organization (WHO, the International Labor Office (ILO and the United Nations Educational, Scientific and Cultural Organization (UNESCO. It is designed to promote rehabilitation, equal opportunity and social inclusion of Disabled Persons (DP in their home communities by fostering cooperation among disabled individuals, their families, and other concerned social actors, it encourages community leadership and full social participation by DP through multi-sector cooperation. This article explores the historical antecedents and basic features of CBR strategy through an analysis of a directed culture change initiative developed by a foundation in the Cochabamba administrative region of Bolivia. Especially in intercultural environments, certain aspects of the socio

  6. Tendencias cuánticas en empresas orientadas hacia el conocimiento: Análisis de caso de una experiencia costarricense. Quantic trends in knowledge-based companies: A case analysis of a Costa Rican experience

    Directory of Open Access Journals (Sweden)

    César Zúñiga Ramírez

    2016-11-01

    Full Text Available Resumen El artículo desarrolla un debate sobre la aplicación de los conceptos propios de los modelos tradicionales de la Ciencia Administrativa, a la sazón amparados bajo la llamada escuela “newtoniana”, vis a vis con aquellos más contemporáneos y asertivos, cobijados bajo la óptica de los novedosos enfoques administrativos de corte “cuántico” para el caso específico de una empresa orientada hacia el conocimiento. La indagación supone que una firma de esta naturaleza, y que es abordada como un análisis de caso en el entorno de negocios costarricense, debería presentar una visión más cercana a los enfoques más recientes de la Administración, precisamente porque, por su giro de negocios, los desafíos ambientales y organizativos que enfrenta son muy importantes. Del análisis de la información que destila de sus directores de proyectos, hemos podido concluir que, pese a lo anterior, sus puntos de vista presentan tendencias que no son lo suficientemente contestes con los enfoques cuánticos, lo que representa un factor que le resta competitividad a la compañía, así como su capacidad de adaptación y flexibilidad en el funcionamiento de sus operaciones.   Abstract This article presents a debate between the application of concepts related to the traditional model of administrative sciences, included within the so-called ‘newtonian’ school, and the application of more contemporary concepts, covered under the new ‘quantic’ administrative approaches, using the specific case of a knowledge-based enterprise. The inquiry supposes that a company of this nature, which is also taken as a case study in the Costa Rican business environment, should hold a closer position to the more recent administrative focuses, especially because its business orientation presents important administrative and environmental challenges. From the information collected from the project managers involved in this firm, we have concluded that their

  7. Digital logic circuit based on two component molecular systems of BSA and salen

    Science.gov (United States)

    Hai-Bin, Lin; Feng, Chen; Hong-Xu, Guo

    2018-02-01

    A new fluorescent molecular probe 1 was designed and constructed by combining bovine serum albumin (BSA) and N,N‧-bis(salicylidene)ethylenediamine (salen). Stimulated by Zn2 +, tris, or EDTAH2Na2, the distance between BSA and salen was regulated, which was accompanied by an obvious change in the fluorescence intensity at 350 or 445 nm based on Förster resonance energy transfer. Moreover, based on the encoding binary digits in these inputs and outputs applying positive logic conventions, a monomolecular circuit integrating one OR, three NOT, and three YES gates, was successfully achieved.

  8. AMPHIDINIUM REVISITED. I. REDEFINITION OF AMPHIDINIUM (DINOPHYCEAE) BASED ON CLADISTIC AND MOLECULAR PHYLOGENETIC ANALYSES

    DEFF Research Database (Denmark)

    Jørgensen, Mårten Flø; Murray, Shauna; Daugbjerg, Niels

    2004-01-01

    -deflected epicones formed a monophyletic clade that included the type species. Amphidinium species with other epicone types were found to be unrelated to this clade. The type species A. operculatum was identified based on general cell shape and size, position of a dark organelle previously defined as a stigma......, and origin of the sulcus. The description of A. elegans by Grell and Wohlfarth-Bottermann was found to be identical to it. A species fitting the original description of A. operculatum was cultured and included in the analyses. Based on cladistic and molecular analyses, it grouped together with all other...

  9. Development and Integration of an SSR-Based Molecular Identity Database into Sugarcane Breeding Program

    Directory of Open Access Journals (Sweden)

    Yong-Bao Pan

    2016-04-01

    Full Text Available Sugarcane breeding is very difficult and it takes 12 to 14 years to develop a new cultivar for commercial production. This is because sugarcane varieties are highly polyploid, inter-specific hybrids with 100 to 130 chromosomes that may vary across geographical areas. Other obstacles/constraints include the small size of flowers that may not synchronize but may self-pollinate, difficulty in distinguishing hybrids from self progenies, extreme (G × E interactive effect, and potential variety mis-identification during vegetative propagation and varietal exchange. To help cane breeders circumvent these constraints, a simple sequence repeats (SSR-based molecular identity database has been developed at the United States Department of Agriculture-Agricultural Research Service, Sugarcane Research Unit in Houma, LA. Since 2005, approximately 2000 molecular identities have been constructed for clones of sugarcane and related Saccharum species that cover geographical areas including Argentina, Australia, Bangladesh, China, Colombia, India, Mexico, Pakistan, South Africa, Thailand, USA (Louisiana, Florida, Texas, and Hawaii, and Venezuela. The molecular identity database is updated annually and has been utilized to: (1 provide molecular descriptors to newly registered cultivars; (2 identify in a timely fashion any mislabeled or unidentifiable clones from cross parents and field evaluation plots; (3 develop de novo clones of energy cane with S. spontaneum cytoplasm; (4 provide clone-specific fingerprint information for assessing cross quality and paternity of polycross; (5 determine genetic relatedness of parental clones; (6 select F1 hybrids from (elite × wild or (wild × elite crosses; and (7 investigate the inheritance of SSR markers in sugarcane. The integration of the molecular identity database into the sugarcane breeding program may improve the overall efficacy of cultivar development and commercialization.

  10. Fast screening of ketamine in biological samples based on molecularly imprinted photonic hydrogels

    Energy Technology Data Exchange (ETDEWEB)

    Meng, Liang [Department of Forensic Science, People' s Public Security University of China, Beijing (China); Meng, Pinjia, E-mail: mengpinjia@163.com [Department of Forensic Science, People' s Public Security University of China, Beijing (China); Zhang, Qingqing; Wang, Yanji [Department of Forensic Science, People' s Public Security University of China, Beijing (China)

    2013-04-10

    Graphical abstract: A novel label-free colorimetric chemosensor: with the increase in the concentration of ketamine, the Bragg diffraction peak of MIPHs gradually shifted to the longer wavelength region. Accompanying the peak shift, the color change of MIPHs was also observed obviously: from green to red. Highlights: ► We developed the label-free colorimetric MIPHs for handy and fast screening of ketamine. ► The obvious color change of MIPHs was observed upon ketamine. ► The MIPHs exhibited good sensing abilities in an aqueous environment. ► The sensing mechanisms of the water-compatible MIPHs were investigated. ► The MIPHs were employed to screening ketamine in real biological samples. -- Abstract: A novel label-free colorimetric chemosensor was developed for handy and fast screening of ketamine with high sensitivity and specificity based on molecularly imprinted photonic hydrogels (MIPHs) that combined the colloidal-crystal with molecular imprinting technique. The unique inverse opal arrays with a thin polymer wall in which the imprinted nanocavities of ketamine moleculars distributed allowed high sensitive, quick responsive, specific detection of the target analyte, and good regenerating ability in an aqueous environment. Due to the hierarchical inverse opal structural characteristics, the specific ketamine molecular recognition process can induce obvious swelling of the MIPHs to be directly transferred into visually perceptible optical signal (change in color) which can be detected by the naked eye through Bragg diffractive shifts of ordered macroporous arrays. In order to enhance the recognition ability in aqueous environments, the MIPHs were designed as water-compatible and synthesized in a water–methanol system. The molecular recognition mechanisms were investigated. The proposed MIPHs were successfully employed to screen trace level ketamine in human urine and saliva samples, exhibiting high sensitivity, rapid response, and specificity in the

  11. Electron induced conformational changes of an imine-based molecular switch on a Au(111) surface

    Energy Technology Data Exchange (ETDEWEB)

    Lotze, Christian; Henningsen, Nils; Franke, Katharina; Schulze, Gunnar; Pascual, Jose Ignacio [Inst. f. Experimentalphysik, Freie Universitaet Berlin (Germany); Luo, Ying; Haag, Rainer [Inst. f. Organische Chemie, Freie Universitaet Berlin (Germany)

    2009-07-01

    Azobenzene-based molecules exhibit a cis-trans configurational photoisomerisation in solution. Recently, the adsorption properties of azobenzene derivatives have been investigated on different metal surfaces in order to explore the possible changes in the film properties induced by external stimuli. In azobenzene, the diazo-bridge is a key group for the isomerization process. Its interaction with a metal surface is dominated through the N lone-pair electrons, which reduces the efficiency of the conformational change. In order to reduce the molecule-surface interaction, we explore an alternative molecular architecture by substituting the diazo-bridge (-N=N-) of azobenzene by an imine-group (-N=CH-). We have investigated the imine-based compound para-carboxyl-di-benzene-imine (PCI) adsorbed on a Au(111) surface. The carboxylic terminations mediates the formation of strongly bonded molecular dimers, which align in ordered rows preferentially following the fcc regions of the Au(111) herringbone reconstruction. Low temperature scanning tunneling microscopy was used to induce conformational changes between trans and cis state of individual molecules in a molecular monolayer.

  12. Initiating heavy-atom-based phasing by multi-dimensional molecular replacement.

    Science.gov (United States)

    Pedersen, Bjørn Panyella; Gourdon, Pontus; Liu, Xiangyu; Karlsen, Jesper Lykkegaard; Nissen, Poul

    2016-03-01

    To obtain an electron-density map from a macromolecular crystal the phase problem needs to be solved, which often involves the use of heavy-atom derivative crystals and concomitant heavy-atom substructure determination. This is typically performed by dual-space methods, direct methods or Patterson-based approaches, which however may fail when only poorly diffracting derivative crystals are available. This is often the case for, for example, membrane proteins. Here, an approach for heavy-atom site identification based on a molecular-replacement parameter matrix (MRPM) is presented. It involves an n-dimensional search to test a wide spectrum of molecular-replacement parameters, such as different data sets and search models with different conformations. Results are scored by the ability to identify heavy-atom positions from anomalous difference Fourier maps. The strategy was successfully applied in the determination of a membrane-protein structure, the copper-transporting P-type ATPase CopA, when other methods had failed to determine the heavy-atom substructure. MRPM is well suited to proteins undergoing large conformational changes where multiple search models should be considered, and it enables the identification of weak but correct molecular-replacement solutions with maximum contrast to prime experimental phasing efforts.

  13. Group Contribution Method-based Multi-objective Evolutionary Molecular Design

    Directory of Open Access Journals (Sweden)

    Dörgő Gyula

    2016-10-01

    Full Text Available The search for compounds exhibiting desired physical and chemical properties is an essential, yet complex problem in the chemical, petrochemical, and pharmaceutical industries. During the formulation of this optimization-based design problem two tasks must be taken into consideration: the automated generation of feasible molecular structures and the estimation of macroscopic properties based on the resultant structures. For this structural characteristic-based property prediction task numerous methods are available. However, the inverse problem, the design of a chemical compound exhibiting a set of desired properties from a given set of fragments is not so well studied. Since in general design problems molecular structures exhibiting several and sometimes conflicting properties should be optimized, we proposed a methodology based on the modification of the multi-objective Non-dominated Sorting Genetic Algorithm-II (NSGA-II. The originally huge chemical search space is conveniently described by the Joback estimation method. The efficiency of the algorithm was enhanced by soft and hard structural constraints, which expedite the search for feasible molecules. These constraints are related to the number of available groups (fragments, the octet rule and the validity of the branches in the molecule. These constraints are also used to introduce a special genetic operator that improves the individuals of the populations to ensure the estimation of the properties is based on only reliable structures. The applicability of the proposed method is tested on several benchmark problems.

  14. Culture- and molecular-based detection of swine-adapted Salmonella shed by avian scavengers.

    Science.gov (United States)

    Blanco, Guillermo; Díaz de Tuesta, Juan A

    2018-04-13

    Salmonella can play an important role as a disease agent in wildlife, which can then act as carriers and reservoirs of sanitary importance at the livestock-human interface. Transmission from livestock to avian scavengers can occur when these species consume contaminated carcasses and meat remains in supplementary feeding stations and rubbish dumps. We compared the performance of PCR-based detection with conventional culture-based methods to detect Salmonella in the faeces of red kites (Milvus milvus) and griffon vultures (Gyps fulvus) in central Spain. The occurrence of culturable Salmonella was intermediate in red kites (1.9%, n=52) and high in griffon vultures (26.3%, n=99). These proportions were clearly higher with PCR-based detection (13.5% and 40.4%, respectively). Confirmation cultures failed to grow Salmonella in all faecal samples positive by the molecular assay but negative by the initial conventional culture in both scavenger species, indicating the occurrence of false (non-culturable) positives by PCR-based detection. This suggests that the molecular assay is highly sensitive to detecting viable Salmonella in cultures, but also partial genomes and dead or unviable bacteria from past infections or contamination. Thus, the actual occurrence of Salmonella in a particular sampling time period can be underestimated when using only culture detection. The serovars found in the scavenger faeces were among the most frequently isolated in pigs from Spain and other EU countries, especially those generally recognized as swine-adapted monophasic variants of S. Typhimurium. Because the studied species obtain much of their food from pig carcasses, this livestock may be the primary source of Salmonella via direct ingestion of infected carcasses and indirectly via contamination due to the unsanitary conditions found in supplementary feeding stations established for scavenger conservation. Combining culture- and molecular-based detection is encouraged to understand the

  15. Sequence-Specific β-Peptide Synthesis by a Rotaxane-Based Molecular Machine.

    Science.gov (United States)

    De Bo, Guillaume; Gall, Malcolm A Y; Kitching, Matthew O; Kuschel, Sonja; Leigh, David A; Tetlow, Daniel J; Ward, John W

    2017-08-09

    We report on the synthesis and operation of a three-barrier, rotaxane-based, artificial molecular machine capable of sequence-specific β-homo (β 3 ) peptide synthesis. The machine utilizes nonproteinogenic β 3 -amino acids, a class of amino acids not generally accepted by the ribosome, particularly consecutively. Successful operation of the machine via native chemical ligation (NCL) demonstrates that even challenging 15- and 19-membered ligation transition states are suitable for information translation using this artificial molecular machine. The peptide-bond-forming catalyst region can be removed from the transcribed peptide by peptidases, artificial and biomachines working in concert to generate a product that cannot be made by either machine alone.

  16. Surface plasmon resonance based optical fiber riboflavin sensor by using molecularly imprinted gel

    Science.gov (United States)

    Verma, Roli; Gupta, Banshi D.

    2013-05-01

    We report the fabrication and characterization of surface plasmon resonance (SPR) based optical fiber riboflavin/vitamin B2 sensor using combination of colloidal crystal templating and molecularly imprinted gel. The sensor works on spectral interrogation method. The operating range of the sensor lies from 0 μg/ml to 320 μg/ml, the suitable amount of intakes of riboflavin recommended for different age group. The SPR spectra show blue shift with increasing concentration of riboflavin, which is due to the interaction of riboflavin molecule over specific binding sites caused by molecular imprinting. The present sensor has many advantageous features such as fast response, small probe size, low cost and can be used for remote/online monitoring.

  17. Electrochemical sensor for dopamine based on a novel graphene-molecular imprinted polymers composite recognition element

    DEFF Research Database (Denmark)

    Mao, Yan; Bao, Yu; Gan, Shiyu

    2011-01-01

    A novel composite of graphene sheets/Congo red-molecular imprinted polymers (GSCR-MIPs) was synthesized through free radical polymerization (FRP) and applied as a molecular recognition element to construct dopamine (DA) electrochemical sensor. The template molecules (DA) were firstly absorbed...... at the GSCR surface due to their excellent affinity, and subsequently, selective copolymerization of methacrylic acid (MAA) and ethylene glycol dimethacrylate (EGDMA) was further achieved at the GSCR surface. Potential scanning was presented to extract DA molecules from the imprinted polymers film...... for highly sensitive and selective detection of DA was successfully constructed as demonstration based on the synthesized GSCR-MIPs nanocomposites. Under experimental conditions, selective detection of DA in a linear concentration range of 1.0×10−7–8.3×10−4M was obtained, which revealed a lower limit...

  18. A DNA-based molecular motor that can navigate a network of tracks.

    Science.gov (United States)

    Wickham, Shelley F J; Bath, Jonathan; Katsuda, Yousuke; Endo, Masayuki; Hidaka, Kumi; Sugiyama, Hiroshi; Turberfield, Andrew J

    2012-01-22

    Synthetic molecular motors can be fuelled by the hydrolysis or hybridization of DNA. Such motors can move autonomously and programmably, and long-range transport has been observed on linear tracks. It has also been shown that DNA systems can compute. Here, we report a synthetic DNA-based system that integrates long-range transport and information processing. We show that the path of a motor through a network of tracks containing four possible routes can be programmed using instructions that are added externally or carried by the motor itself. When external control is used we find that 87% of the motors follow the correct path, and when internal control is used 71% of the motors follow the correct path. Programmable motion will allow the development of computing networks, molecular systems that can sort and process cargoes according to instructions that they carry, and assembly lines that can be reconfigured dynamically in response to changing demands.

  19. Molecular characterisation of lumpy skin disease virus and sheeppox virus based on P32 gene

    Directory of Open Access Journals (Sweden)

    P.M.A.Rashid

    2017-06-01

    Full Text Available Lumpy skin disease virus (LSDV and sheeppox virus (SPV have a considerable economic impact on the cattle and small ruminant industry. They are listed in group A of contagious disease by the World Organization for Animal Health (OIE. This study addressed molecular characterisation of first LSDV outbreak and an endemic SPV in Kurdistan region of Iraq based on P32 gene. The results indicated that P32 gene can be successfully used for diagnosis of LSDV. The phylogenic and molecular analysis showed that there may be a new LSDV isolate circulating in Kurdistan which uniquely shared the same characteristic amino acid sequence with SPV and GPV, leucine at amino acid position 51 in P32 gene as well as few genetically distinct SPV causing pox disease in Kurdistan sheep. This study provided sequence information of P32 gene for several LSDV isolates, which positively affects the epidemiological study of Capripoxvirus

  20. Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

    Science.gov (United States)

    Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

  1. Successful Treatment of Advanced Metastatic Prostate Cancer following Chemotherapy Based on Molecular Profiling

    Directory of Open Access Journals (Sweden)

    Charles E. Myers

    2012-03-01

    Full Text Available After Taxotere fails, treatment options for metastatic prostate cancer are limited. The three drugs with FDA approval in this setting, Jevtana, Provenge and Zytiga, are associated with median survivals of less than 2 years. In part, the impact on survival is the result of low response rates, indicating a significant proportion of patients exhibiting de novo resistance to these agents. An alternate approach is to let treatment selection be governed by gene expression profiling so that the treatment is tailored to the specific patient. Here, we report a case of metastatic prostate cancer with a dramatic response to treatment selected based on molecular profiling. This patient had failed LHRH agonist, bicalutamide, Taxotere, and doxorubicin. Molecular profiling showed overexpression of the androgen receptor and he had a dramatic response of measurable disease to second-line hormonal therapy with ketoconazole, estrogen and Leukine.

  2. A WAO - ARIA - GA2LEN consensus document on molecular-based allergy diagnostics

    DEFF Research Database (Denmark)

    Canonica, Giorgio Walter; Ansotegui, Ignacio J; Pawankar, Ruby

    2013-01-01

    Molecular-based allergy (MA) diagnostics is an approach used to map the allergen sensitization of a patient at a molecular level, using purified natural or recombinant allergenic molecules (allergen components) instead of allergen extracts. Since its introduction, MA diagnostics has increasingly...... entered routine care, with currently more than 130 allergenic molecules commercially available for in vitro specific IgE (sIgE) testing.MA diagnostics allows for an increased accuracy in allergy diagnosis and prognosis and plays an important role in three key aspects of allergy diagnosis: (1) resolving...... and the need for food challenge testing; and (3) identifying patients and triggering allergens for specific immunotherapy (SIT).Singleplex and multiplex measurement platforms are available for MA diagnostics. The Immuno-Solid phase Allergen Chip (ISAC) is the most comprehensive platform currently available...

  3. Friction in carborane-based molecular rotors driven by gas flow or electric field: classical molecular dynamics.

    Science.gov (United States)

    Prokop, Alexandr; Vacek, Jaroslav; Michl, Josef

    2012-03-27

    Friction in molecular rotors is examined by classical molecular dynamics simulations for grid-mounted azimuthal dipolar molecular rotors, whose rotation is either allowed to decay freely or is driven at GHz frequencies by a flow of rare gas or by a rotating electric field. The rotating parts (rotators) are propeller-shaped. Their two to six blades consist of condensed aromatic rings and are attached to a deltahedral carborane hub, whose antipodal carbons carry [n]staffane axles mounted on a square molecular grid. The dynamic friction constant η has been derived in several independent ways with similar results. Analysis of free rotation decay yields η as a continuous exponentially decreasing function of rotor frequency. The calculated dependence of friction torque on frequency resembles the classical macroscopic Stribeck curve. Its relation to rotational potential energy barriers and the key role of the rate of intramolecular vibrational redistribution (IVR) of energy and angular momentum from rotator rotation to other modes are considered in two limiting regimes. (i) In the strongly overdamped regime, rotation is much slower than IVR, and effective friction can be expressed through potential barriers to rotation. (ii) In the strongly underdamped regime, rotation is much faster than IVR, whose rate then determines friction. © 2012 American Chemical Society

  4. La experiencia internacional en peajes urbanos

    Directory of Open Access Journals (Sweden)

    Julio Pozueta Echavarri

    2008-05-01

    In the last few years, particularly since the London´s Congestion Charging Scheme (2003 urban toll rings have became one of the most relevant topics in urban mobility and congestion discussion among academics, technicians and administrators. However, available information is scarce, simplistic and often based by group interest. In these conditions, getting a well-founded opinion about these systems seems to be very difficult. This report aims to fill this gap presenting a critical analyse of international experience on toll rings, evaluating their outcomes, extracting conclusions and trying to design guidelines about when and how implement them.

  5. EXPERIENCIAS DE GUERRA DESDE LA VOZ DE LAS MUJERES

    Directory of Open Access Journals (Sweden)

    Elsa Blair

    2003-01-01

    Full Text Available El articulo recoge algunas reflexiones en tormo al trabajode campo realizado con mujeres excombatientes de diversos grupos armados colombianos en el marco de la investigación Mujeres en tiempos de guerra: una mirada a lo femenino en el contexto de los grupos armados colombianos. A partir de una concepción de la guerra como construcción cultural, las autoras interrogan los efectos de la misma sobre su identidad femenina, esto es, lo que la guerra ha representado para ellas como mujeres y los efectos que ha tenido en términos de su identidad genérica. Tras una reflexión inicia en torno a los desafíos éticos planteados por el trabajo de campo, las autoras abordan la problemática de la identidad de género a través de dos vías: por una parte, los campos o "nudos¿ temáticos que amarran las narraciones de mujeres entrevistadas -la familia, la maternidad y los hijos, las relaciones con los "otros", las experiencias de muerte y el dolor de la guerra-; y por otra, la forma particular en que ellas construyen sus relatos sobre su experiencia como combatientes. Por último, a partir de esa mirada analítica sobre la manera como estas mujeres han vivido y significado su experiencia como guerreras, las autoras plantean, algunas conclusiones preliminares en torno a dicha problemática.

  6. Experiencias de guerra desde la voz de las mujeres

    Directory of Open Access Journals (Sweden)

    Elsa Bair

    2003-10-01

    Full Text Available El artículo recoge algunas reflexiones en torno al trabajo de campo realizado con mujeres excombatientes de diversos grupos armados colombianos en el marco de la investigación Mujeres en tiempos de guerra: una mirada a lo femenino en el contexto de los grupos armados colombianos. A partir de una concepción de la guerra como construcción cultural, las autoras interrogan los efectos de la misma sobre su identidad femenina, esto es, lo que la guerra ha representado para ellas como mujeres y los efectos que ha tenido en términos de su identidad genérica. Tras una reflexión inicial en torno a los desafíos éticos planteados por el trabajo de campo, las autoras abordan la problemática de la identidad de género a través de dos vías: por una parte, los campos o “nudos” temáticos que amarran las narraciones de las mujeres entrevistadas –la familia, la maternidad y los hijos, las relaciones con los “otros”, las experiencias de muerte y el dolor de la guerra-; y por otra parte, la forma particular en que ellas construyen sus relatos sobre su experiencia como combatientes. Por último, a partir de esa mirada analítica sobre la manera como estas mujeres han vivido y significado su experiencia como guerreras, las autoras plantean algunas conclusiones preliminares en torno a dicha problemática.

  7. Experiencias y prototipos de aplicaciones de TV Digital interactivas

    Directory of Open Access Journals (Sweden)

    Fernanda Daniela Oyarzo

    2014-06-01

    Full Text Available La TV Digital es una tecnología, que va a transformar la experiencia de ver televisión. Imagen y sonido en alta definición junto con la interactividad son posibles gracias al pasaje de la transmisión analógica a la digital, la cual permite enviar datos, video, audio, aplicaciones, etc. a través de los canales de transmisión. Estas señales digitales son más eficientes que las analógicas y tienen como principal ventaja la posibilidad de enviar servicios a través del mismo canal, permitiendo un uso eficiente del espectro de transmisiones. Emergen nuevas posibilidades para el desarrollo de software, puesto que una aplicación interactiva de TV Digital es un software, específicamente una aplicación multimedia a través de la cual el televidente puede interactuar vía control remoto. Esto significa que el televidente también puede recibir video/audio, software que posibilitan que interactúe con el contenido vinculado. En estos nuevos escenarios resulta necesario llevar adelante experiencias de desarrollo de aplicaciones interactivas para TV Digital. Poner en práctica procesos, estrategias y herramientas, y su consecuente análisis promete arribar a propuestas razonables. En este sentido, este trabajo condensa las experiencias en el desarrollo de prototipos realizados en el Laboratorio de TV Digital de la UNPA que se iniciaron en el año 2011.

  8. Molecular diversification of Trichuris spp. from Sigmodontinae (Cricetidae) rodents from Argentina based on mitochondrial DNA sequences.

    Science.gov (United States)

    Callejón, Rocío; Robles, María Del Rosario; Panei, Carlos Javier; Cutillas, Cristina

    2016-08-01

    A molecular phylogenetic hypothesis is presented for the genus Trichuris based on sequence data from mitochondrial cytochrome c oxidase 1 (cox1) and cytochrome b (cob). The taxa consisted of nine populations of whipworm from five species of Sigmodontinae rodents from Argentina. Bayesian Inference, Maximum Parsimony, and Maximum Likelihood methods were used to infer phylogenies for each gene separately but also for the combined mitochondrial data and the combined mitochondrial and nuclear dataset. Phylogenetic results based on cox1 and cob mitochondrial DNA (mtDNA) revealed three clades strongly resolved corresponding to three different species (Trichuris navonae, Trichuris bainae, and Trichuris pardinasi) showing phylogeographic variation, but relationships among Trichuris species were poorly resolved. Phylogenetic reconstruction based on concatenated sequences had greater phylogenetic resolution for delimiting species and populations intra-specific of Trichuris than those based on partitioned genes. Thus, populations of T. bainae and T. pardinasi could be affected by geographical factors and co-divergence parasite-host.

  9. Nanomedicine-based combination anticancer therapy between nucleic acids and small-molecular drugs.

    Science.gov (United States)

    Huang, Wei; Chen, Liqing; Kang, Lin; Jin, Mingji; Sun, Ping; Xin, Xin; Gao, Zhonggao; Bae, You Han

    2017-06-01

    Anticancer therapy has always been a vital challenge for the development of nanomedicine. Repeated single therapeutic agent may lead to undesirable and severe side effects, unbearable toxicity and multidrug resistance due to complex nature of tumor. Nanomedicine-based combination anticancer therapy can synergistically improve antitumor outcomes through multiple-target therapy, decreasing the dose of each therapeutic agent and reducing side effects. There are versatile combinational anticancer strategies such as chemotherapeutic combination, nucleic acid-based co-delivery, intrinsic sensitive and extrinsic stimulus combinational patterns. Based on these combination strategies, various nanocarriers and drug delivery systems were engineered to carry out the efficient co-delivery of combined therapeutic agents for combination anticancer therapy. This review focused on illustrating nanomedicine-based combination anticancer therapy between nucleic acids and small-molecular drugs for synergistically improving anticancer efficacy. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. Molecular dynamics simulation based on the multi-component molecular orbital method: Application to H5O2+,D5O2+,andT5O2+

    International Nuclear Information System (INIS)

    Ishimoto, Takayoshi; Koyama, Michihisa

    2012-01-01

    Graphical abstract: Molecular dynamics method based on multi-component molecular orbital method was applied to basic hydrogen bonding systems, H 5 O 2 + , and its isotopomers (D 5 O 2 + andT 5 O 2 + ). Highlights: ► Molecular dynamics method with nuclear quantum effect was developed. ► Multi-component molecular orbital method was used as ab initio MO calculation. ► Developed method applied to basic hydrogen bonding system, H 5 O 2 + , and isotopomers. ► O ⋯ O vibrational stretching reflected to the distribution of protonic wavefunctions. ► H/D/T isotope effect was also analyzed. - Abstract: We propose a molecular dynamics (MD) method based on the multi-component molecular orbital (MC M O) method, which takes into account the quantum effect of proton directly, for the detailed analyses of proton transfer in hydrogen bonding system. The MC M O based MD (MC M O-MD) method is applied to the basic structures, H 5 O 2 + (called “Zundel ion”), and its isotopomers (D 5 O 2 + andT 5 O 2 + ). We clearly demonstrate the geometrical difference of hydrogen bonded O ⋯ O distance induced by H/D/T isotope effect because the O ⋯ O in H-compound was longer than that in D- or T-compound. We also find the strong relation between stretching vibration of O ⋯ O and the distribution of hydrogen bonded protonic wavefunction because the protonic wavefunction tends to delocalize when the O ⋯ O distance becomes short during the dynamics. Our proposed MC M O-MD simulation is expected as a powerful tool to analyze the proton dynamics in hydrogen bonding systems.

  11. La experiencia vinculante afectiva del sujeto adolescente infractor

    Directory of Open Access Journals (Sweden)

    Paula Vanessa Sánchez

    2012-01-01

    Bowlby sobre los Vínculos; epistemológicamente se fundamenta en una perspectiva construccionista que indica que los vínculos se construyen en la interacción y en la experiencia cotidiana. En lo metodológico, es una investigación hermenéutica de la que emergen tres categorías: el Vínculo con el Lugar mediado por la Movilidad Territorial; el Vínculo Parental, la Paradoja del Desligamiento y el Arraigo Profundo; y El Vínculo con los Otros¿ Lo Flexible es lo Vinculante.

  12. La experiencia del sufrimiento y la medicina mentis

    Directory of Open Access Journals (Sweden)

    Luis Fernando Cardona Suárez

    2015-05-01

    Full Text Available En el presente artículo se examinala experiencia del sufrimientohumano indicando la actitud másadecuada para enfrentarlo. Setoma distancia de los intentos dehallar una explicación causal quepermita superarlo o simplementeaminorar sus efectos en el conjuntode la vida. Al mirar esta experienciaa la luz de diversas expresiones artísticas,queremos resaltar el papeldel arte para asumir el dolor comouna puerta que nos abre a lo másinterno de nosotros mismos y, conello, del mundo. Esta puerta es, enefecto, una verdadera medicinamentis.

  13. M-Learning - una experiencia colaborativa usando el Software Telegram

    OpenAIRE

    Salas, Marco Antonio; Salas Subía, Juan Carlos

    2018-01-01

    La presente experiencia de aprendizaje colaborativo presenta los resultados  obtenidos  mediante el uso dispositivos de telefonía móvil (Smartphone) cuyo uso se ha generalizado especialmente en la juventud y en consecuencia debe ser aprovechado dentro del ámbito educativo; junto a estos dispositivos se ha difundido el uso de herramientas de comunicación como el sistema mensajería  Telegram, del  que se ha tomado características que permiten  el fomento del aprendizaje...

  14. Cruzando la frontera: Experiencias desde los márgenes

    Directory of Open Access Journals (Sweden)

    Alejandra AQUINO MORESCHI

    2012-01-01

    Full Text Available Existen muchos estudios sobre las políticas estatales para el control de las fronteras entre norte y sur; sin embargo, hay muy pocos sobre las estrategias concretas, individuales y colectivas que siguen los migrantes para atravesarlas y sobre cómo experimentan este momento clave en su trayectoria migratoria. El artículo siguiente busca abonar a esta tarea; para ello presenta un análisis etnográfico del cruce de la frontera de jóvenes zapotecas y tojolabales originarios de comunidades rurales de Chiapas y Oaxaca con distinta experiencia migratoria.

  15. Molecularly imprinted microparticles in lipid-based formulations for sustained release of donepezil.

    Science.gov (United States)

    Ruela, André Luís Morais; de Figueiredo, Eduardo Costa; de Araújo, Magali Benjamim; Carvalho, Flávia Chiva; Pereira, Gislaine Ribeiro

    2016-10-10

    Donepezil is a drug administered for Alzheimer's disease treatment, and it is a potential template molecule for imprinted microparticles. The precipitation polymerization technique allows the synthesis of spherical imprinted microparticles, and the intermolecular interactions among drug and molecularly imprinted polymers (MIPs) play a promising role for delineating drug delivery systems. Once that donepezil is a poorly-water soluble compound, lipid based-formulations (LBFs) may enhance its oral administration. Based on this, LBFs are useful vehicles to incorporate imprinted microparticles synthesized by precipitation polymerization. In these formulations, the drug dissolved in lipids is accessible to adsorbate in the polymers, and the hydrophobic environment of lipids increases the molecular recognition of MIPs. The formulations based on MIPs using pure oleic acid as vehicle prolong the in vitro release of donepezil up to several hours by a Fickian diffusion mechanism, and it provides a multiphasic release pattern related to the heterogeneity of the binding sites. The modulation of donepezil release from MIPs-based formulations using oil vehicles may contribute to decrease its side effects, possibly regulating its absorption rate in the gastrointestinal tract. These systems represent a novel technological platform to prolong the delivery not only for donepezil, but also for a variety of therapeutics. Copyright © 2016 Elsevier B.V. All rights reserved.

  16. Structural and molecular docking studies of biologically active mercaptopyrimidine Schiff bases

    Science.gov (United States)

    Kirubavathy, S. Jone; Velmurugan, R.; Karvembu, R.; Bhuvanesh, N. S. P.; Enoch, Israel V. M. V.; Selvakumar, P. Mosae; Premnath, D.; Chitra, S.

    2017-01-01

    Novel Schiff bases derived from the treatment of mercapto-diamino pyrimidine with two different aldehydes are characterized using elemental analysis, single crystal X-ray diffraction and 1H NMR spectroscopy. The pharmacological action of the synthesized compounds viz., antimicrobial, anticancer and antitubercular activities is studied. The Schiff bases show a very good activity against various test pathogens. DNA and β-CD binding interactions of the compounds are studied using UV-Visible absorption and fluorescence spectral measurements. The binding constants of the compounds towards β-CD are in the order of 103 to 104. Molecular docking is done using MOE program on the 3D structure of the enzymes, viz., human thymidylate synthase complexed with dump and raltitrex, candida albicans N-myristoyltransferasepeptidic inhibitor, catalytic domain of protein kinase pKnb from mycobacterium tuberculosis in complex with mitoxantrone, pare, topoisomerase atpase inhibitor, E. coli and lactobacillus casdihydrofolatereductase. The MIC/IC50 values of the Schiff bases are compared with the glide scores from the molecular docking studies. The number of hydrogen bonding interactions between the Schiff bases and amino acid residues are also reported.

  17. A novel approach for differentiating pathogenic and non-pathogenic Leptospira based on molecular fingerprinting.

    Science.gov (United States)

    Xiao, Di; Zhang, Cuicai; Zhang, Huifang; Li, Xiuwen; Jiang, Xiugao; Zhang, Jianzhong

    2015-04-24

    Leptospirosis is a worldwide, deadly zoonotic disease. Pathogenic Leptospira causes leptospirosis. The rapid and accurate identification of pathogenic and non-pathogenic Leptospira strains is essential for appropriate therapeutic management and timely intervention for infection control. The molecular fingerprint is a simple and rapid alternative tool for microorganisms identification, which is based on matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS). In this study, molecular fingerprint was performed to identify pathogenic strains of Leptospira. Phylogenetic analysis based on 16S rRNA gene sequences was used as the reference method. In addition, a label-free technique was used to reveal the different proteins of pathogenic or non-pathogenic Leptospira. A reference database was constructed using 30 Leptospira strains, including 16 pathogenic strains and 14 non-pathogenic strains. Two super reference spectra that were associated with pathogenicity were established. Overall, 33 Leptospira strains were used for validation, and 32 of 33 Leptospira strains could be identified on the species level and all the 33 could be classified as pathogenic or non-pathogenic. The super reference spectra and the major spectra projection (MSP) dendrogram correctly categorized the Leptospira strains into pathogenic and non-pathogenic groups, which was consistent with the 16S rRNA reference methods. Between the pathogenic and non-pathogenic strains, 108 proteins were differentially expressed. molecular fingerprint is an alternative to conventional molecular identification and can rapidly distinguish between pathogenic and non-pathogenic Leptospira strains. Therefore, molecular fingerprint may play an important role in the clinical diagnosis, treatment, surveillance, and tracking of epidemic outbreaks of leptospirosis. Leptospirosis is a worldwide zoonosis that is caused by spirochetes of the genus Leptospira. Leptospirosis is a serious zoonotic

  18. Mass-spectrometry-based molecular characterization of extracellular vesicles: lipidomics and proteomics.

    Science.gov (United States)

    Kreimer, Simion; Belov, Arseniy M; Ghiran, Ionita; Murthy, Shashi K; Frank, David A; Ivanov, Alexander R

    2015-06-05

    This review discusses extracellular vesicles (EVs), which are submicron-scale, anuclear, phospholipid bilayer membrane enclosed vesicles that contain lipids, metabolites, proteins, and RNA (micro and messenger). They are shed from many, if not all, cell types and are present in biological fluids and conditioned cell culture media. The term EV, as coined by the International Society of Extracellular Vesicles (ISEV), encompasses exosomes (30-100 nm in diameter), microparticles (100-1000 nm), apoptotic blebs, and other EV subsets. EVs have been implicated in cell-cell communication, coagulation, inflammation, immune response modulation, and disease progression. Multiple studies report that EV secretion from disease-affected cells contributes to disease progression, e.g., tumor niche formation and cancer metastasis. EVs are attractive sources of biomarkers due to their biological relevance and relatively noninvasive accessibility from a range of physiological fluids. This review is focused on the molecular profiling of the protein and lipid constituents of EVs, with emphasis on mass-spectrometry-based "omic" analytical techniques. The challenges in the purification and molecular characterization of EVs, including contamination of isolates and limitations in sample quantities, are discussed along with possible solutions. Finally, the review discusses the limited but growing investigation of post-translational modifications of EV proteins and potential strategies for future in-depth molecular characterization of EVs.

  19. Molecular polypyridine-based metal complexes as catalysts for the reduction of CO2.

    Science.gov (United States)

    Elgrishi, Noémie; Chambers, Matthew B; Wang, Xia; Fontecave, Marc

    2017-02-06

    Polypyridyl transition metal complexes represent one of the more thoroughly studied classes of molecular catalysts towards CO 2 reduction to date. Initial reports in the 1980s began with an emphasis on 2nd and 3rd row late transition metals, but more recently the focus has shifted towards earlier metals and base metals. Polypyridyl platforms have proven quite versatile and amenable to studying various parameters that govern product distribution for CO 2 reduction. However, open questions remain regarding the key mechanistic steps that govern product selectivity and efficiency. Polypyridyl complexes have also been immobilized through a variety of methods to afford active catalytic materials for CO 2 reductions. While still an emerging field, materials incorporating molecular catalysts represent a promising strategy for electrochemical and photoelectrochemical devices capable of CO 2 reduction. In general, this class of compounds remains the most promising for the continued development of molecular systems for CO 2 reduction and an inspiration for the design of related non-polypyridyl catalysts.

  20. A Failure Criterion for Single-Walled Carbon Nanotubes Based on Molecular Mechanics

    Science.gov (United States)

    Avila, Antonio; Lacerda, Guilherme

    2008-03-01

    Single-walled carbon nanotubes (SWNT) are the natural choice for high performance materials. The problem, however, rises when the experimental data are compared against each other. The large variability of experimental data lead to development of a new set of numerical simulations called molecular mechanics, which is a ``symbiotic'' association of molecular dynamics and solid mechanics. This papers deals with a molecular mechanics simulations of single-walled carbon nanotubes. Three SWNT configurations and its combinations were simulated, i.e. armchair, zigzag and chiral. The failure criterion introduced is based on modified Morse's potential with dissociation energy of 124 Kcal/mol and an inflection point considered is around 13% of strain. The numerical data are in good agreement with data from Belytschko et al. (2002) where the failure occurred at 10.6% strain at 65.2 GPa of stress. To be able to identify the highest stress concentration region, one end of the SWNT all degrees-of-freedom were fixed and a prescribed axial displacement was applied at the opposite end. The Sadoc (chiral-chiral) configuration had the highest stress at the smallest chiral SWNT. For the Dunlap configuration (chiral-zigzag) the highest stress occurred at chiral part close to the pentagon location.

  1. All-optical integrated logic operations based on chemical communication between molecular switches.

    Science.gov (United States)

    Silvi, Serena; Constable, Edwin C; Housecroft, Catherine E; Beves, Jonathon E; Dunphy, Emma L; Tomasulo, Massimiliano; Raymo, Françisco M; Credi, Alberto

    2009-01-01

    Molecular logic gates process physical or chemical "inputs" to generate "outputs" based on a set of logical operators. We report the design and operation of a chemical ensemble in solution that behaves as integrated AND, OR, and XNOR gates with optical input and output signals. The ensemble is composed of a reversible merocyanine-type photoacid and a ruthenium polypyridine complex that functions as a pH-controlled three-state luminescent switch. The light-triggered release of protons from the photoacid is used to control the state of the transition-metal complex. Therefore, the two molecular switching devices communicate with one another through the exchange of ionic signals. By means of such a double (optical-chemical-optical) signal-transduction mechanism, inputs of violet light modulate a luminescence output in the red/far-red region of the visible spectrum. Nondestructive reading is guaranteed because the green light used for excitation in the photoluminescence experiments does not affect the state of the gate. The reset is thermally driven and, thus, does not involve the addition of chemicals and accumulation of byproducts. Owing to its reversibility and stability, this molecular device can afford many cycles of digital operation.

  2. Quantum dot-based molecular imaging of cancer cell growth using a clone formation assay.

    Science.gov (United States)

    Geng, Xia-Fei; Fang, Min; Liu, Shao-Ping; Li, Yan

    2016-10-01

    This aim of the present study was to investigate clonal growth behavior and analyze the proliferation characteristics of cancer cells. The MCF‑7 human breast cancer cell line, SW480 human colon cancer cell line and SGC7901 human gastric cancer cell line were selected to investigate the morphology of cell clones. Quantum dot‑based molecular targeted imaging techniques (which stained pan‑cytokeratin in the cytoplasm green and Ki67 in the cell nucleus yellow or red) were used to investigate the clone formation rate, cell morphology, discrete tendency, and Ki67 expression and distribution in clones. From the cell clone formation assay, the MCF‑7, SW480 and SGC7901 cells were observed to form clones on days 6, 8 and 12 of cell culture, respectively. These three types of cells had heterogeneous morphology, large nuclear:cytoplasmic ratios, and conspicuous pathological mitotic features. The cells at the clone periphery formed multiple pseudopodium. In certain clones, cancer cells at the borderline were separated from the central cell clusters or presented a discrete tendency. With quantum dot‑based molecular targeted imaging techniques, cells with strong Ki67 expression were predominantly shown to be distributed at the clone periphery, or concentrated on one side of the clones. In conclusion, cancer cell clones showed asymmetric growth behavior, and Ki67 was widely expressed in clones of these three cell lines, with strong expression around the clones, or aggregated at one side. Cell clone formation assay based on quantum dots molecular imaging offered a novel method to study the proliferative features of cancer cells, thus providing a further insight into tumor biology.

  3. Las experiencias extracorpóreas y las experiencias alucinatorias: relación con variables cognitivas y perceptuales

    Directory of Open Access Journals (Sweden)

    Alejandro Parra

    2008-12-01

    Full Text Available RESUMENLa experiencia fuera del cuerpo (EFC se define como un experiencia mediante la cual el “yo” o centro de conciencia parece ocupar una posición remota respecto a su propio cuerpo. Un total de 648 estudiantes de psicología que incluyó 78% de mujeres y 24% de hombres, completaron un número de escalas para comparar los puntajes de ambos grupos (con EFC N = 132 vs sin EFC N = 516. Los resultados mostraron mayor esquizotipia cognitivo-perceptual, absorción, disociación, propensidad a la fantasía, tendencia a alucinar, imaginería visual en individuos que tienen EFC en comparación con un grupo control. La incidencia de tales experiencias incluye a individuos que han señalado los efectos benéficos de lasEFCs como un modo adaptativo al estrés postraumático.ABSTRACTAbstract. An out-of-body experience or OBE is one in which the “self” or center of awareness seems to the experient to occupy temporarily a position that is spatially remote from his or her body. A total of 648 undergraduate students population included 76% females and 24% males, and who completed a number of scales. Data for experients of OBE were compared with data for those who did not (experients N= 132 vs. non‑experients N= 516. The results showed a higher level of cognitive-perceptual schizotypy, absorption, dissociation, fantasy and hallucination proneness, and visual imagery in OBErs than in non-OBErs. This study suggest that the dissociational model of OBE. Anomalous perceptual experiences and some subjects report beneficial effects from OBEs in an adaptive way.

  4. Contexto ambiental y experiencia espacial de envejecer en el lugar: el caso de Granada

    Directory of Open Access Journals (Sweden)

    Diego SÁNCHEZ-GONZÁLEZ

    2009-01-01

    Full Text Available La investigación analiza los problemas de envejecer en el espacio habitado (vivienda y barrio para los adultos mayores en la ciudad de Granada (España. La metodología se basa en el análisis de bases de datos, encuestas a las personas ancianas y un sistema de información geográfi ca a escala de distrito, barrio y sección urbana. Los resultados indican que la habitabilidad del contexto ambiental para el adulto mayor en la ciudad está determinada por la experiencia espacial, que relaciona los factores socioeconómicos (ingresos, condiciones de la vivienda, equipamientos y los factores de subjetividad espacial (proximidad a familiares y vecinos, sentido del lugar, arraigo. Las conclusiones advierten del empeoramiento de los problemas socioespaciales de los adultos mayores ante la falta de planeación gerontológica en las ciudades.

  5. Advances in the molecular modeling and quantitative structure-activity relationship-based design for antihistamines.

    Science.gov (United States)

    Galvez, Jorge; Galvez-Llompart, Maria; Zanni, Riccardo; Garcia-Domenech, Ramon

    2013-03-01

    Nowadays the use of antihistamines (AH) is increasing steadily. These drugs are able to act on a variety of pathological conditions of the organism. A number of computer-aided (in silico) approaches have been developed to discover and develop novel AH drugs. Among these methods stand the ones based on drug-receptor docking, thermodynamics, as well as the quantitative structure-activity relationships (QSAR). This review collates the most recent advances in the use of computer approaches for the search and characterization of novel AH drugs. Within the QSAR methods, particular attention will be paid to those based on molecular topology (MT) because of their demonstrated efficacy in discovering new drugs. Collateral topics will also be dealt with including: docking studies, thermodynamic aspects, molecular modeling and so on. These issues will be treated to the extent that they have interest as complementary to QSAR-MT. Given the importance of the use of AHs, the search for new drugs in this field has become imperative today. In this regard, the use of QSAR methods based on MT, namely QSAR-MT, has proven to be a powerful tool when the goal is discovering new hit or lead structures. It has been shown that antihistaminic activity is complex and different for the four known types of receptors (H1 to H4) and that electronic, steric and physicochemical issues determine drug activity. These factors, along with the purely structural ones, can be deduced from topological and topochemical information.

  6. Mass Spectrometry-Based Approaches to Understand the Molecular Basis of Memory

    Science.gov (United States)

    Pontes, Arthur H.; de Sousa, Marcelo V.

    2016-01-01

    The central nervous system is responsible for an array of cognitive functions such as memory, learning, language, and attention. These processes tend to take place in distinct brain regions; yet, they need to be integrated to give rise to adaptive or meaningful behavior. Since cognitive processes result from underlying cellular and molecular changes, genomics and transcriptomics assays have been applied to human and animal models to understand such events. Nevertheless, genes and RNAs are not the end products of most biological functions. In order to gain further insights toward the understanding of brain processes, the field of proteomics has been of increasing importance in the past years. Advancements in liquid chromatography-tandem mass spectrometry (LC-MS/MS) have enabled the identification and quantification of thousands of proteins with high accuracy and sensitivity, fostering a revolution in the neurosciences. Herein, we review the molecular bases of explicit memory in the hippocampus. We outline the principles of mass spectrometry (MS)-based proteomics, highlighting the use of this analytical tool to study memory formation. In addition, we discuss MS-based targeted approaches as the future of protein analysis. PMID:27790611

  7. Mass Spectrometry-based Approaches to Understand the Molecular Basis of Memory

    Directory of Open Access Journals (Sweden)

    Arthur Henriques Pontes

    2016-10-01

    Full Text Available The central nervous system is responsible for an array of cognitive functions such as memory, learning, language and attention. These processes tend to take place in distinct brain regions; yet, they need to be integrated to give rise to adaptive or meaningful behavior. Since cognitive processes result from underlying cellular and molecular changes, genomics and transcriptomics assays have been applied to human and animal models to understand such events. Nevertheless, genes and RNAs are not the end products of most biological functions. In order to gain further insights toward the understanding of brain processes, the field of proteomics has been of increasing importance in the past years. Advancements in liquid chromatography-tandem mass spectrometry (LC-MS/MS have enable the identification and quantification of thousand of proteins with high accuracy and sensitivity, fostering a revolution in the neurosciences. Herein, we review the molecular bases of explicit memory in the hippocampus. We outline the principles of mass spectrometry (MS-based proteomics, highlighting the use of this analytical tool to study memory formation. In addition, we discuss MS-based targeted approaches as the future of protein analysis.

  8. Mass Spectrometry-based Approaches to Understand the Molecular Basis of Memory

    Science.gov (United States)

    Pontes, Arthur; de Sousa, Marcelo

    2016-10-01

    The central nervous system is responsible for an array of cognitive functions such as memory, learning, language and attention. These processes tend to take place in distinct brain regions; yet, they need to be integrated to give rise to adaptive or meaningful behavior. Since cognitive processes result from underlying cellular and molecular changes, genomics and transcriptomics assays have been applied to human and animal models to understand such events. Nevertheless, genes and RNAs are not the end products of most biological functions. In order to gain further insights toward the understanding of brain processes, the field of proteomics has been of increasing importance in the past years. Advancements in liquid chromatography-tandem mass spectrometry (LC-MS/MS) have enable the identification and quantification of thousand of proteins with high accuracy and sensitivity, fostering a revolution in the neurosciences. Herein, we review the molecular bases of explicit memory in the hippocampus. We outline the principles of mass spectrometry (MS)-based proteomics, highlighting the use of this analytical tool to study memory formation. In addition, we discuss MS-based targeted approaches as the future of protein analysis.

  9. Matched molecular pair-based data sets for computer-aided medicinal chemistry

    Science.gov (United States)

    Bajorath, Jürgen

    2014-01-01

    Matched molecular pairs (MMPs) are widely used in medicinal chemistry to study changes in compound properties including biological activity, which are associated with well-defined structural modifications. Herein we describe up-to-date versions of three MMP-based data sets that have originated from in-house research projects. These data sets include activity cliffs, structure-activity relationship (SAR) transfer series, and second generation MMPs based upon retrosynthetic rules. The data sets have in common that they have been derived from compounds included in the ChEMBL database (release 17) for which high-confidence activity data are available. Thus, the activity data associated with MMP-based activity cliffs, SAR transfer series, and retrosynthetic MMPs cover the entire spectrum of current pharmaceutical targets. Our data sets are made freely available to the scientific community. PMID:24627802

  10. Next generation sequencing-based emerging trends in molecular biology of gastric cancer.

    Science.gov (United States)

    Verma, Renu; Sharma, Prakash C

    2018-01-01

    Gastric cancer (GC) is one of the leading causes of cancer related mortality in the world. Being asymptomatic in nature till advanced stage, diagnosis of gastric cancer becomes difficult in early stages of the disease. The onset and progression of gastric cancer has been attributed to multiple factors including genetic alterations, epigenetic modifications, Helicobacter pylori and Epstein-Barr Virus (EBV) infection, and dietary habits. Next Generation Sequencing (NGS) based approaches viz . Whole Genome Sequencing (WGS), Whole Exome Sequencing (WES), RNA-Seq, and targeted sequencing have expanded the knowledge base of molecular pathogenesis of gastric cancer. In this review, we highlight recent NGS-based advances covering various genetic alterations (Microsatellite Instability, Single Nucleotide Variations, and Copy Number Variations), epigenetic changes (DNA methylation, histone modification, microRNAs) and differential gene expression during gastric tumorigenesis. We also briefly discuss the current and future potential biomarkers, drugs and therapeutic approaches available for the management of gastric cancer.

  11. Film-based Sensors with Piezoresistive Molecular Conductors as Active Components Strain Damage and Thermal Regeneration

    Directory of Open Access Journals (Sweden)

    Elena Laukhina

    2011-02-01

    Full Text Available The article is addressed to the development of flexible all-organic bi layer (BL film-based sensors being capable of measuring strain as a well-defined electrical signal in a wide range of elongations and temperature. The purpose was achieved by covering polycarbonate films with the polycrystalline layer of a high piezoresistive organic molecular conductor. To determine restrictions for sensor applications, the effect of monoaxial strain on the resistance and texture of the sensing layers of BL films was studied. The experiments have shown that the maximum strain before fracture is about 1 %. A thermal regeneration of the sensing layer of the BL film-based sensors that were damaged by cyclic load is also described. These sensors are able to take the place of conventional metal-based strain and pressure gages in low cost innovative controlling and monitoring technologies.

  12. Noncontact full-angle fluorescence molecular tomography system based on rotary mirrors.

    Science.gov (United States)

    Wang, Daifa; He, Jin; Qiao, Huiting; Li, Ping; Fan, Yubo; Li, Deyu

    2015-08-10

    We propose a novel noncontact fluorescence molecular tomography system that achieves full-angle capacity with the use of a new rotary-mirrors-based imaging head. In the imaging head, four plane mirrors are mounted on a rotating gantry to enable illumination and detection over 360°. In comparison with existing full-angle systems, our system does not require rotation of the specimen animal, a large and heavy light source (with scanning head), or a bulky camera (with filters and lens). The system design and implementation are described in detail. Both physical phantom and in vivo experiments are performed to verify the performance of the proposed system.

  13. Molecular Solid EOS based on Quasi-Harmonic Oscillator approximation for phonons

    Energy Technology Data Exchange (ETDEWEB)

    Menikoff, Ralph [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2014-09-02

    A complete equation of state (EOS) for a molecular solid is derived utilizing a Helmholtz free energy. Assuming that the solid is nonconducting, phonon excitations dominate the specific heat. Phonons are approximated as independent quasi-harmonic oscillators with vibrational frequencies depending on the specific volume. The model is suitable for calibrating an EOS based on isothermal compression data and infrared/Raman spectroscopy data from high pressure measurements utilizing a diamond anvil cell. In contrast to a Mie-Gruneisen EOS developed for an atomic solid, the specific heat and Gruneisen coefficient depend on both density and temperature.

  14. Radiation chemical yields for formation of molecular hydrogen in alcohols based on the cyclohexane ring

    International Nuclear Information System (INIS)

    Val'ter, A.I.; Kovalev, G.V.

    1989-01-01

    Within the framework of the general problem of studying the radiolysis mechanism for alcohols based on the cyclohexane ring, we have determined the yields of molecular hydrogen in γ-irradiated cyclohexanol, 1,2-cis- and 1,2-trans-cyclohexanediols, and inositol (cyclohexanehexol). The cyclohexanol and also powders of the polyols were placed into ampuls, deaerated in a vacuum apparatus and irradiated with 60 Co γ-rays at 77 K and 293 K. After irradiation, the samples were heated up to 373 K (the polyol crystals were heated until melting) and the hydrogen evolved from the liquid phase was determined by gas chromatography

  15. Therapeutics in Osteoarthritis Based on an Understanding of Its Molecular Pathogenesis

    Directory of Open Access Journals (Sweden)

    Ju-Ryoung Kim

    2018-02-01

    Full Text Available Osteoarthritis (OA is the most prevalent joint disease in older people and is characterized by the progressive destruction of articular cartilage, synovial inflammation, changes in subchondral bone and peri-articular muscle, and pain. Because our understanding of the aetiopathogenesis of OA remains incomplete, we haven’t discovered a cure for OA yet. This review appraises novel therapeutics based on recent progress in our understanding of the molecular pathogenesis of OA, including pro-inflammatory and pro-catabolic mediators and the relevant signalling mechanisms. The changes in subchondral bone and peri-articular muscle accompanying cartilage damage are also reviewed.

  16. Liposome Formulation of Fullerene-Based Molecular Diagnostic and Therapeutic Agents

    Directory of Open Access Journals (Sweden)

    Zhiguo Zhou

    2013-10-01

    Full Text Available Fullerene medicine is a new but rapidly growing research subject. Fullerene has a number of desired structural, physical and chemical properties to be adapted for biological use including antioxidants, anti-aging, anti-inflammation, photodynamic therapy, drug delivery, and magnetic resonance imaging contrast agents. Chemical functionalization of fullerenes has led to several interesting compounds with very promising preclinical efficacy, pharmacokinetic and safety data. However, there is no clinical evaluation or human use except in fullerene-based cosmetic products for human skincare. This article summarizes recent advances in liposome formulation of fullerenes for the use in therapeutics and molecular imaging.

  17. A symmetry-controlled and face-driven approach for the assembly of cerium-based molecular polyhedra.

    Science.gov (United States)

    Liu, Yang; Lin, Zhihua; He, Cheng; Zhao, Liang; Duan, Chunying

    2010-12-14

    A well-defined Ce-based molecular tetrahedron and a cube-like architecture were achieved via self-assembly by incorporating NOO tridentate chelators into the rationally designed ligands with C(3) or C(2v) symmetries, respectively.

  18. Recent research in flaxseed (oil seed) on molecular structure and metabolic characteristics of protein, heat processing-induced effect and nutrition with advanced synchrotron-based molecular techniques.

    Science.gov (United States)

    Doiron, Kevin J; Yu, Peiqiang

    2017-01-02

    Advanced synchrotron radiation-based infrared microspectroscopy is able to reveal feed and food structure feature at cellular and molecular levels and simultaneously provides composition, structure, environment, and chemistry within intact tissue. However, to date, this advanced synchrotron-based technique is still seldom known to food and feed scientists. This article aims to provide detailed background for flaxseed (oil seed) protein research and then review recent progress and development in flaxseed research in ruminant nutrition in the areas of (1) dietary inclusion of flaxseed in rations; (2) heat processing effect; (3) assessing dietary protein; (4) synchrotron-based Fourier transform infrared microspectroscopy as a tool of nutritive evaluation within cellular and subcellular dimensions; (5) recent synchrotron applications in flaxseed research on a molecular basis. The information described in this paper gives better insight in flaxseed research progress and update.

  19. EXPERIENCIAS PEDAGÓGICAS CON EL PÁRRAFO

    Directory of Open Access Journals (Sweden)

    Ligni Molano Barona

    2010-01-01

    Full Text Available En este documento se compendia la experiencia que tres profesoras de lengua materna han construido a lo largo de su actividad docente, en lo relacionado con el párrafo. Está estructurado en tres puntos. En el primero, ¿Qué es un párrafo?, se abordan elementos de orden teórico, que, a modo de referentes, sustentan la búsqueda de un concepto propio y eficaz a la hora de emprender la escritura con los estudiantes. Con este fin, se realizó un pequeño estado del arte sobre el estudio del párrafo, en el que se escogieron cinco autores, cuya experiencia en la didáctica textual es bastante amplia, y se indagaron a los pares de la Universidad Icesi. En el segundo, ¿Para qué sirve un párrafo?, se reflexiona acerca de la utilidad y la importancia del párrafo en la escritura de cualquier tipo de texto. En el tercero, ¿Cómo se puede enseñar a escribirlo?, se plantea una metodología para el trabajo del párrafo en el aula.

  20. UNA EXPERIENCIA DE TRABAJO EN GRUPO EN LA DOCENCIA UNIVERSITARIA

    Directory of Open Access Journals (Sweden)

    Nélida Lamelas Castellanos

    2014-08-01

    Full Text Available En estas páginas reflexionamos sobre la importancia del trabajo en grupo en la docencia universitaria y comentamos una experiencia de su aplicación en clases interactivas de la materia Política Económica I perteneciente al Grado de Economía en la Universidad de Santiago de Compostela, España. Presentamos una descripción de la metodología desarrollada en esta actividad y las opiniones de la profesora y el alumnado que ponen de manifiesto el alto grado de satisfacción con su utilización.PALABRAS CLAVE: trabajo en grupo; docencia universitaria; experiencia educativaAN EXPERIENCE OF WORK IN GROUP IN HIGHER EDUCATION TEACHING PROCESSABSTRACTIn these pages we meditate about the importance of the work in group in the higher education teaching process and we comment an experience of their application in interactive classes of the matter Economic Political I belonging to the Grade of Economy in the University of Santiago of Compostela, Spain. We present a description of the methodology developed in this activity and the teacher's opinions and the pupil that show the high grade of satisfaction with their use. KEYWORDS: work in group; higher education teaching process; educational experience

  1. Rentabilidad de hoteles boutique explicada desde la experiencia memorable

    Directory of Open Access Journals (Sweden)

    Driselda Patricia Sánchez Aguirre

    2017-01-01

    Full Text Available Los hoteles boutique representan una tendencia en el sector de alojamiento, son organizaciones de lujo, con pocas habitaciones, que surgen a partir de las preferencias de viajeros irónicos y exigentes, aquellos que buscan un espacio en el que converja el escape de la realidad, pero al mismo tiempo puedan sentirse en casa. Aunque varios hoteles boutique son empresas pequeñas e incluso familiares, los indicadores reportados del segmento en México muestran organizaciones rentables en términos de la industria. El principal objetivo de este artículo es explicar la rentabilidad de estas organizaciones desde una perspectiva teórica, considerando la teoría de economía de la experiencia y su complementariedad con la teoría de recursos y capacidades. La reflexión final hace alusión al servicio superior, la capacidad para sorprender a sus huéspedes y la creatividad de los recursos humanos como los principales factores en la generación de experiencias memorables y que gracias a la reputación que construyen, contribuyen a la rentabilidad de estas organizaciones. |

  2. UNA EXPERIENCIA DE APRENDIZAJE-SERVICIO EN COMUNIDADES DE APRENDIZAJE

    Directory of Open Access Journals (Sweden)

    Margarita R. Rodríguez-Gallego

    2015-01-01

    Full Text Available Esta investigación describe la experiencia de Aprendizaje-Servicio vivida y desarrollada por 100 estudiantes-servicio de la Universidad de Sevilla, que participaron voluntariamente durante el curso académico 2013-2014y 104 profesionales de centros educativos. Entre los objetivos, valorar el grado de satisfacción de los participantes en el proyecto ApS y conocer supercepcióncomo futurosdocentes. El diseño de la investigación ha sido mixto, por una parte, exploratorio y no experimental (ex post-factopara conocer las opiniones de los estudiantesy, por otra, el método de codificación abierta de la teoría fundamentada a través del análisis de los diariospara conocer las opiniones de los profesionales.Los resultados obtenidos ponen de manifiesto, tanto para estudiantes como profesionales, que esta experiencia de ApS les ha permitido un mejor desarrollo en el ámbito académico al afianzar los conceptos teóricos, así como en el personalalpoder mejorar sushabilidades sociales y comunicativas,en el profesionalpor la adquisición de cualidades y competencias para el ejercicio profesionaly, por último, en el ámbitosocialaltomar conciencia de las desigualdades.

  3. Probing molecular orientation of P3HT nanofibers in fiber-based organic solar cells

    Science.gov (United States)

    Yoon, Sangcheol; Han, Yaeeun; Hwang, Inchan

    2018-01-01

    Molecular orientation of conjugated polymers plays a key role in exciton generation/separation and charge transport, and thus significantly influence photovoltaic devices. Herein, we fabricated fiber-based organic solar cells and investigated the photovoltaic parameters with different diameters of fibers and PCBM diffusion. The open-circuit voltage that varies with molecular orientation whether it is face-on or edge-on was observed to differ. The investigation of the open-circuit voltage dependence reveals that thick fibers have core/shell like structures with different orientations. Thick fibers have face-on in the core and edge-on orientations in the shell. The face-on orientations are not preferentially formed in thin fibers, but the PCBM diffusion can induce face-on orientations that exist within the intermixed phase. Our results may shed a light on better understanding on fiber-based solar cells and suggest a way toward improving photovoltaic efficiency. [Figure not available: see fulltext.

  4. A sol-gel based molecular imprint incorporating carbon dots for fluorometric determination of nicotinic acid

    International Nuclear Information System (INIS)

    Zuo, Pengli; Gao, Junfa; Liu, Jianha; Zhao, Mingming; Zhao, Jiahong; Peng, Jun; Zuo, Pengjian; He, Hua

    2016-01-01

    We are introducing functionalized carbon dots (C-dots) coated with a shell of molecularly imprinted sol-gel as a new tool in molecular imprint-based detection. Specifically, an imprint recognizing nicotinic acid (NA) was prepared in two steps. The first involves pyrolytic decomposition of citric acid in the presence of aminopropyltriethoxysilane to yield triethoxysilyl-modified C-dots with a typical size of 2.8 ± 1.1 nm. These are then polycondensed in the presence of tetraethoxysilane and NA at room temperature to give spherical silica nanoparticles (SiNPs) with a typical size of ∼300 nm and containing C-dots and NA in the silica matrix. NA was then removed by extraction. The resulting SiNPs are well permeable to NA, photostable, display strong blue luminescence and can bind NA fairly selectively. The fluorometric detection scheme is based on the finding that increasing concentrations of NA quench the fluorescence of the C-dots in the SiNPs. NA can be determined by this method in the 0.5 to 10.5 μM concentration range, with a 12.6 nM detection limit. The composite was successfully utilized as a fluorescent probe for the determination of NA in spiked human urine samples. The method is believed to have a wider scope in being applicable to other analytes that are capable of quenching the fluorescence of C-dots. (author)

  5. A molecular ruler based on plasmon coupling of single gold andsilver nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Sonnichsen, Carsten; Reinhard, Bjorn M.; Liphardt, Jan; Alivisatos, A. Paul

    2005-05-22

    Molecular rulers based on Foerster Resonance Energy Transfer (FRET) that report conformational changes and intramolecular distances of single biomolecules have helped to understand important biological processes. However, these rulers suffer from low and fluctuating signal intensities from single dyes and limited observation time due to photobleaching. The plasmon resonance in noble metal particles has been suggested as an alternative probe to overcome the limitations of organic fluorophores and the coupling of plasmons in nearby particles has been exploited to detect particle aggregation by a distinct color change in bulk experiments. Here we demonstrate that plasmon coupling can be used to monitor distances between single pairs of gold and silver nanoparticles. We use this effect to follow the directed assembly of gold and silver nanoparticle dimers in real time and to study the time dynamics of single DNA hybridization events. These ''plasmon rulers'' allowed us to continuously monitor separations of up to 70 nm for more than 3000 seconds. Single molecule in vitro studies of biological processes previously inaccessible with fluorescence based molecular rulers are enabled with plasmon rulers with extended time and distance range.

  6. Morphology, molecular dynamics and electric conductivity of carbohydrate polymer films based on alginic acid and benzimidazole.

    Science.gov (United States)

    Rachocki, Adam; Pogorzelec-Glaser, Katarzyna; Pawlaczyk, Czesław; Tritt-Goc, Jadwiga

    2011-12-13

    The present paper describes a preparation method and molecular investigations of new biodegradable proton-conducting carbohydrate polymer films based on alginic acid and benzimidazole. Electric conductivity was studied in a wide temperature range in order to check the potential application of these compounds as membranes for electrochemical devices. Compared to pure alginic acid powder or its film, the biodegradable film of alginic acid with an addition of benzimidazole exhibits considerably higher conductivity in the range above water boiling temperature (up to approximately 10(-3) S/cm at 473 K). Due to this important feature the obtained films can be considered as candidates for application in high-temperature electrochemical devices. The microscopic nature and mechanism of the conduction in alginate based materials were studied by proton nuclear magnetic resonance (NMR). The results show specific changes in morphology and molecular dynamics between pure alginate powders and the films obtained without and with the addition of benzimidazole molecules. Copyright © 2011 Elsevier Ltd. All rights reserved.

  7. Lipid-based nanocarrier for quercetin delivery: system characterization and molecular interactions studies.

    Science.gov (United States)

    Hädrich, Gabriela; Monteiro, Samantha Oliveira; Rodrigues, Marisa Raquel; de Lima, Vânia Rodrigues; Putaux, Jean-Luc; Bidone, Juliana; Teixeira, Helder Ferreira; Muccillo-Baisch, Ana Luiza; Dora, Cristiana Lima

    2016-01-01

    The flavonoid quercetin (QU) is a naturally occurring compound with several biological activities. However, the oral bioavailability of this compound is very low due to the high pre-systemic metabolism in the colon and liver and its low water solubility. In this context, the development of QU-loaded nanocarriers (NEs) is a promising approach to improve the drug oral bioavailability. This study investigates the variation of the concentration of 12-hydroxystearic acid-polyethylene glycol copolymer, lecithin and castor oil (CO) as to increase the amount of QU encapsulated while maintaining physicochemical characteristics described in previous studies. To better understand the ability to load and release the drug, we investigated the molecular interactions between QU and NE. Lipid-based NEs were prepared using CO as oily phase and PEG 660-stearate and lecithin as surfactants. Hot solvent diffusion and phase inversion temperature were methods employed to produce NEs. The QU-NEs were investigated for physicochemical characteristics and in vitro drug release. Molecular interactions between QU and the NEs were monitored through the complementary infrared (Fourier transform infrared) and NMR. The results revealed that it was possible to incorporate higher amounts of QU in a lipid-based NE with a reduced size (20 nm). The system developed allow a sustained release of QU probably due to the shell formed by the surfactants around the NE and the flavonoid ordering effect in the emulsion hydrophobic regions, which may reduce the system permeability.

  8. Carbon Molecular Sieve Membranes Derived from Tröger's Base-Based Microporous Polyimide for Gas Separation.

    Science.gov (United States)

    Wang, Zhenggong; Ren, Huiting; Zhang, Shenxiang; Zhang, Feng; Jin, Jian

    2018-03-09

    Carbon molecular sieve (CMS)-based membranes have attracted great attention because of their outstanding gas-separation performance. The polymer precursor is a key point for the preparation of high-performance CMS membranes. In this work, a microporous polyimide precursor containing a Tröger's base unit was used for the first time to prepare CMS membranes. By optimizing the pyrolysis procedure and the soaking temperature, three TB-CMS membranes were obtained. Gas-permeation tests revealed that the comprehensive gas-separation performance of the TB-CMS membranes was greatly enhanced relative to that of most state-of-the-art CMS membranes derived from polyimides reported so far. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Construcción de competencias interculturales para el desarrollo de una propuesta de experiencias de aprendizaje para alumnos de primer año de medicina

    Directory of Open Access Journals (Sweden)

    Juan Pablo Murillo

    2015-01-01

    Full Text Available El presente ensayo tiene como objetivo plantear las bases conceptuales y metodológicas que permitieron el diseño de un conjunto de contenidos y experiencias de aprendizaje orientadas al logro de competencias interculturales de base en la formación del estudiante del primer año de estudios en la Escuela de Medicina de la Facultad de Medicina de San Fernando, para el periodo de estudios 2010-2013. Se describe el desarrollo de un conjunto de experiencias de aprendizaje orientadas a lo que denominamos ‘Gestión de la Otredad orientadas a introducir una base general de competencias interculturales. Se analizan las posibilidades y limitaciones de la propuesta en el marco del contexto cultural e institucional actualmente existente y se plantean elementos para un desarrollo futuro de estas competencias en el plan de estudios de medicina.

  10. MDWeb and MDMoby: an integrated web-based platform for molecular dynamics simulations.

    Science.gov (United States)

    Hospital, Adam; Andrio, Pau; Fenollosa, Carles; Cicin-Sain, Damjan; Orozco, Modesto; Gelpí, Josep Lluís

    2012-05-01

    MDWeb and MDMoby constitute a web-based platform to help access to molecular dynamics (MD) in the standard and high-throughput regime. The platform provides tools to prepare systems from PDB structures mimicking the procedures followed by human experts. It provides inputs and can send simulations for three of the most popular MD packages (Amber, NAMD and Gromacs). Tools for analysis of trajectories, either provided by the user or retrieved from our MoDEL database (http://mmb.pcb.ub.es/MoDEL) are also incorporated. The platform has two ways of access, a set of web-services based on the BioMoby framework (MDMoby), programmatically accessible and a web portal (MDWeb). http://mmb.irbbarcelona.org/MDWeb; additional information and methodology details can be found at the web site ( http://mmb.irbbarcelona.org/MDWeb/help.php)

  11. Remote stabilization of copper paddlewheel based molecular building blocks in metal-organic frameworks

    KAUST Repository

    Gao, Wenyang

    2015-03-24

    Copper paddlewheel based molecular building blocks (MBBs) are ubiquitous and have been widely employed for the construction of highly porous metal-organic frameworks (MOFs). However, most copper paddlewheel based MOFs fail to retain their structural integrity in the presence of water. This instability is directly correlated to the plausible displacement of coordinating carboxylates in the copper paddlewheel MBB, [Cu2(O2C-)4], by the strongly coordinating water molecules. In this comprehensive study, we illustrate the chemical stability control in the rht-MOF platform via strengthening the coordinating bonds within the triangular inorganic MBB, [Cu3O(N4-x(CH)xC-)3] (x = 0, 1, or 2). Remotely, the chemical stabilization propagated into the paddlewheel MBB to afford isoreticular rht-MOFs with remarkably enhanced water/chemical stabilities compared to the prototypal rht-MOF-1. © 2015 American Chemical Society.

  12. Fuzzy method of recognition of high molecular substances in evidence-based biology

    Science.gov (United States)

    Olevskyi, V. I.; Smetanin, V. T.; Olevska, Yu. B.

    2017-10-01

    Nowadays modern requirements to achieving reliable results along with high quality of researches put mathematical analysis methods of results at the forefront. Because of this, evidence-based methods of processing experimental data have become increasingly popular in the biological sciences and medicine. Their basis is meta-analysis, a method of quantitative generalization of a large number of randomized trails contributing to a same special problem, which are often contradictory and performed by different authors. It allows identifying the most important trends and quantitative indicators of the data, verification of advanced hypotheses and discovering new effects in the population genotype. The existing methods of recognizing high molecular substances by gel electrophoresis of proteins under denaturing conditions are based on approximate methods for comparing the contrast of electrophoregrams with a standard solution of known substances. We propose a fuzzy method for modeling experimental data to increase the accuracy and validity of the findings of the detection of new proteins.

  13. The importance of the rotor in hydrazone-based molecular switches

    Directory of Open Access Journals (Sweden)

    Xin Su

    2012-06-01

    Full Text Available The pH-activated E/Z isomerization of a series of hydrazone-based systems having different functional groups as part of the rotor (R = COMe, CN, Me, H, was studied. The switching efficiency of these systems was compared to that of a hydrazone-based molecular switch (R = COOEt whose E/Z isomerization is fully reversible. It was found that the nature of the R group is critical for efficient switching to occur; the R group should be a moderate H-bond acceptor in order to (i provide enough driving force for the rotor to move upon protonation, and (ii stabilize the obtained Z configuration, to achieve full conversion.

  14. Kazusa Marker DataBase: a database for genomics, genetics, and molecular breeding in plants

    Science.gov (United States)

    Shirasawa, Kenta; Isobe, Sachiko; Tabata, Satoshi; Hirakawa, Hideki

    2014-01-01

    In order to provide useful genomic information for agronomical plants, we have established a database, the Kazusa Marker DataBase (http://marker.kazusa.or.jp). This database includes information on DNA markers, e.g., SSR and SNP markers, genetic linkage maps, and physical maps, that were developed at the Kazusa DNA Research Institute. Keyword searches for the markers, sequence data used for marker development, and experimental conditions are also available through this database. Currently, 10 plant species have been targeted: tomato (Solanum lycopersicum), pepper (Capsicum annuum), strawberry (Fragaria × ananassa), radish (Raphanus sativus), Lotus japonicus, soybean (Glycine max), peanut (Arachis hypogaea), red clover (Trifolium pratense), white clover (Trifolium repens), and eucalyptus (Eucalyptus camaldulensis). In addition, the number of plant species registered in this database will be increased as our research progresses. The Kazusa Marker DataBase will be a useful tool for both basic and applied sciences, such as genomics, genetics, and molecular breeding in crops. PMID:25320561

  15. Molecular Assembly of Polysaccharide-Based Microcapsules and Their Biomedical Applications.

    Science.gov (United States)

    Feng, Xiyun; Du, Cuiling; Li, Junbai

    2016-08-01

    Advanced multifunctional microcapsules have revealed great potential in biomedical applications owing to their tunable size, shape, surface properties, and stimuli responsiveness. Polysaccharides are one of the most acceptable biomaterials for biomedical applications because of their outstanding virtues such as biocompatibility, biodegradability, and low toxicity. Many efforts have been devoted to investigating novel molecular design and efficient building blocks for polysaccharide-based microcapsules. In this Personal Account, we first summarize the common features of polysaccharides and the main principles of the design and fabrication of polysaccharide-based microcapsules, and further discuss their applications in biomedical areas and perspectives for future research. © 2016 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Facile nucleation of gold nanoparticles on graphene-based thin films from Au144 molecular precursors

    Science.gov (United States)

    Venter, Andrei; Hesari, Mahdi; Shafiq Ahmed, M.; Bauld, Reg; Workentin, Mark S.; Fanchini, Giovanni

    2014-04-01

    We demonstrate a facile and cost effective method to obtain gold nanoparticles on graphene by dispersing Au144 molecular nanoclusters by spin coating them in thin layers on graphene-based films and subsequent annealing in a controlled atmosphere. The graphene-based thin films used for these experiments are prepared by solvent-assisted exfoliation of graphite in water in the presence of ribonucleic acid as a surfactant and by subsequent vacuum filtration of the resulting graphene-containing suspensions. Not only is this method easily reproducible, but it leads to gold nanoparticles that are not dependent in size on the number of graphene layers beneath them. This is a distinct advantage over other methods. Plasmonic effects have been detected in our gold nanoparticle-decorated graphene layers, indicating that these thin films may be useful in applications such as plasmonic solar cells and optical memory devices.

  17. Innovative molecular-based fluorescent nanoparticles for multicolor single particle tracking in cells

    International Nuclear Information System (INIS)

    Daniel, Jonathan; Blanchard-Desce, Mireille; Godin, Antoine G; Palayret, Matthieu; Lounis, Brahim; Cognet, Laurent

    2016-01-01

    Based on an original molecular-based design, we present bright and photostable fluorescent organic nanoparticles (FONs) showing excellent colloidal stability in various aqueous environments. Complementary near-infrared emitting and green emitting FONs were prepared using a simple, fast and robust protocol. Both types of FONs could be simultaneously imaged at the single-particle level in solution as well as in biological environments using a monochromatic excitation and a dual-color fluorescence microscope. No evidence of acute cytotoxicity was found upon incubation of live cells with mixed solutions of FONs, and both types of nanoparticles were found internalized in the cells where their motion could be simultaneously tracked at video-rate up to minutes. These fluorescent organic nanoparticles open a novel non-toxic alternative to existing nanoparticles for imaging biological structures, compatible with live-cell experiments and specially fitted for multicolor single particle tracking. (paper)

  18. Los derechos de los niños en la experiencia jurídica romana

    Directory of Open Access Journals (Sweden)

    Sebastiano Tafaro

    2009-12-01

    Full Text Available El presente estudio, si bien parte de la premisa de que ciertamente en el derecho romano no existió un elenco de los “derechos de los niños” tal como se encuentra hoy previsto en los diferentes tratados y convenciones internacionales, busca demostrar que los valores que fundamentan tales derechos sí se encontraban, en cambio, presentes en la experiencia jurídica romana, lo que permitía hablar, ya para la época, de un “derecho de nacer” del concebido, cuya tutela se confiaba en forma concurrente a los patres y a la civitas; de un “derecho a la paternidad” o derecho de ser acogido en la familia; de un “derecho al nombre”, con el cual el niño se identificaba en la colectividad y entraba oficialmente en la familia; de un “derecho a la crianza”, esto es, a ser alimentado y criado; además de otras disposiciones dirigidas a la protección jurídica de los niños, tales como la prohibición del trabajo forzado y la prohibición relativa a las convenciones sobre prestaciones laborales, así como el derecho del impúber a ser asistido y protegido por un tutor; sin que pueda perderse de vista, claro está, que tales “derechos” no pueden ser valorados con base en nuestros esquemas, sino de acuerdo con la realidad jurídica de la experiencia romana, que se caracterizó por un sistema abierto de fuentes y que daría vida a principios de indiscutible civilidad jurídica correspondientes a la visión de una sociedad basada en las interacciones entre los derechos del individuo y las formaciones sociales (la primera entre todas, la familia.

  19. The meanings of quality of life: interpretative analysis based on experiences of people in burns rehabilitation Significados para la calidad de vida: análisis interpretativo fundamentado en la experiencia de personas quemadas em rehabilitación Significados de qualidade de vida: análise interpretativa baseada na experiência de pessoas em reabilitação de queimaduras

    Directory of Open Access Journals (Sweden)

    Maria Cristina Silva Costa

    2008-04-01

    Full Text Available This research aimed to interpret the meanings of quality of life, taking into consideration the meanings attributed by those who have undergone serious burns, their experiences and social/cultural background. We used the ethnographic method based on modern hermeneutics. Nineteen patients with burn sequelae, already discharged from the Burns Unit of the Ribeirão Preto Medical School Clinical Hospital participated in this study, along with their relatives. Participants belong to the working class, are between 18 to 50 years old and have been in rehabilitation for at least a year. Data were collected by direct observation and semi-structured interviews. The analysis was processed through the identification of units of meanings and construction of thematic nucleuses. Patients and relatives reported that quality of life had changed because of physical and psychological limitations caused by the burns. The meanings of quality of life are associated with the performance of social roles and are guided by family, work, normality, autonomy and social integration.Con el objetivo de interpretar los significados para la calidad de vida, este estudio parte de la atribución dada por personas que sufrieron quemaduras graves, sus experiencias y su contexto sociocultural. El método etnográfico fue utilizado apoyado en la teoría hermenéutica moderna. Participaron del estudio 19 pacientes con secuelas de quemadura y sus familiares, atendidos en la Unidad de Quemados del Hospital de Clínicas de la Facultad de Medicina de Ribeirão Preto. Los sujetos pertenecían al sector popular, con edades entre 18 y 50 años, participantes del programa de rehabilitación por lo menos un año. Los datos recolectados a través de entrevistas semi-estructuradas y observación directa; siendo su análisis realizado a través de la identificación de unidades de significados y construcción de núcleos temáticos. Los pacientes y sus familiares mencionaron cambios en su calidad

  20. Experiencias exitosas de liderazgo en enfermería

    Directory of Open Access Journals (Sweden)

    Mery Luz Valderrama Sanabria

    2014-11-01

    Full Text Available Introducción: El objetivo de la investigación fue describir la experiencia de profesionales de enfermería en cargos administrativos en salud para fomentar el liderazgo en el futuro profesional de enfermería. Materiales y Métodos: Investigación cualitativa tipo descriptivo, con diseño narrativo de tópicos puesto que se enfoca en una temática que hace referencia al liderazgo en enfermería. Resultados: Se obtuvieron tres categorías: Experiencias exitosas, de la cual surgieron dos subcategorías: óptimo uso de los recursos y cuidado desde cargos directivos. Las otras categorías se denominaron; liderazgo en enfermería y   profesional del futuro. Discusión: Los resultados fueron analizados a la luz de la literatura encontrando semejanzas en cuanto a que el mercado laboral solicita del enfermero la aplicación del liderazgo y se debe redimensionar la formación del futuro profesional y nuevos escenarios de práctica para que responda a las necesidades de un país. Conclusiones: Las dificultades se presentan para ejercer liderazgo al inicio de la vida laboral son el temor, desconocimiento de los derechos como empleado y no saber cuánto vale el trabajo de enfermería. Posteriormente se van presentando por malos entendidos, relaciones interpersonales poco adecuadas, ausencia de colegaje y falta de posicionamiento y reconocimiento de la profesión. Ser líder es un proceso casi inherente a enfermería ya sea desde el ámbito clínico, comunitario o a través del ejercicio de cargos administrativos y se debe fomentar y potenciar en el estudiante.Palabras clave: Liderazgo, Enfermeros, Educación Continua, Satisfacción en el Trabajo. (Fuente: DeCS BIREME.Cómo citar este artículo: Valderrama ML. Experiencias exitosas de liderazgo en enfermería. Rev Cuid. 2014; 5(2: 765-73. http://dx.doi.org/10.15649/cuidarte.v5i2.89

  1. Molecular similarity-based predictions of the Tox21 screening outcome

    Directory of Open Access Journals (Sweden)

    Malgorzata Natalia Drwal

    2015-07-01

    Full Text Available To assess the toxicity of new chemicals and drugs, regulatory agencies require in vivo testing for many toxic endpoints, resulting in millions of animal experiments conducted each year. However, following the Replace, Reduce, Refine (3R principle, the development and optimization of alternative methods, in particular in silico methods, has been put into focus in the recent years. It is generally acknowledged that the more complex a toxic endpoint, the more difficult it is to model. Therefore, computational toxicology is shifting from modelling general and complex endpoints to the investigation and modelling of pathways of toxicity and the underlying molecular effects.The U.S. Toxicology in the 21st Century (Tox21 initiative has screened a large library of compounds, including approximately 10K environmental chemicals and drugs, for different mechanisms responsible for eliciting toxic effects, and made the results publicly available. Through the Tox21 Data Challenge, the consortium has established a platform for computational toxicologists to develop and validate their predictive models.Here, we present a fast and successful method for the prediction of different outcomes of the nuclear receptor and stress response pathway screening from the Tox21 Data Challenge 2014. The method is based on the combination of molecular similarity calculations and a naïve Bayes machine learning algorithm and has been implemented as a KNIME pipeline. Molecules are represented as binary vectors consisting of a concatenation of common two-dimensional molecular fingerprint types with topological compound properties. The prediction method has been optimized individually for each modelled target and evaluated in a cross-validation as well as with the independent Tox21 validation set. Our results show that the method can achieve good prediction accuracies and rank among the top algorithms submitted to the prediction challenge, indicating its broad applicability in

  2. Potentiometric Sensors Based on Surface Molecular Imprinting: Detection of Cancer Biomarkers and Viruses

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Y.; Zhang, Z; Jain, V; Yi, J; Mueller, S; Sokolov, J; Liu, Z; Levon, K; Rigas, B; Rafailovich, M

    2010-01-01

    The continuing discovery of cancer biomarkers necessitates improved methods for their detection. Molecular imprinting using artificial materials provides an alternative to the detection of a wide range of substances. We applied surface molecular imprinting using self-assembled monolayers to design sensing elements for the detection of cancer biomarkers and other proteins. These elements consist of a gold-coated silicon chip onto which hydroxyl-terminated alkanethiol molecules and template biomolecule are co-adsorbed, where the thiol molecules are chemically bound to the metal substrate and self-assembled into highly ordered monolayers, the biomolecules can be removed, creating the foot-print cavities in the monolayer matrix for this kind of template molecules. Re-adsorption of the biomolecules to the sensing chip changes its potential, which can be measured potentiometrically. We applied this method to the detection of carcinoembryonic antigen (CEA) in both solutions of purified CEA and in the culture medium of a CEA-producing human colon cancer cell line. The CEA assay, validated also against a standard immunoassay, was both sensitive (detection range 2.5-250 ng/mL) and specific (no cross-reactivity with hemoglobin; no response by a non-imprinted sensor). Similar results were obtained for human amylase. In addition, we detected virions of poliovirus in a specific manner (no cross-reactivity to adenovirus, no response by a non-imprinted sensor). Our findings demonstrate the application of the principles of molecular imprinting to the development of a new method for the detection of protein cancer biomarkers and to protein-based macromolecular structures such as the capsid of a virion. This approach has the potential of generating a general assay methodology that could be highly sensitive, specific, simple and likely inexpensive.

  3. Cyndi: a multi-objective evolution algorithm based method for bioactive molecular conformational generation

    Directory of Open Access Journals (Sweden)

    Li Honglin

    2009-03-01

    Full Text Available Abstract Background Conformation generation is a ubiquitous problem in molecule modelling. Many applications require sampling the broad molecular conformational space or perceiving the bioactive conformers to ensure success. Numerous in silico methods have been proposed in an attempt to resolve the problem, ranging from deterministic to non-deterministic and systemic to stochastic ones. In this work, we described an efficient conformation sampling method named Cyndi, which is based on multi-objective evolution algorithm. Results The conformational perturbation is subjected to evolutionary operation on the genome encoded with dihedral torsions. Various objectives are designated to render the generated Pareto optimal conformers to be energy-favoured as well as evenly scattered across the conformational space. An optional objective concerning the degree of molecular extension is added to achieve geometrically extended or compact conformations which have been observed to impact the molecular bioactivity (J Comput -Aided Mol Des 2002, 16: 105–112. Testing the performance of Cyndi against a test set consisting of 329 small molecules reveals an average minimum RMSD of 0.864 Å to corresponding bioactive conformations, indicating Cyndi is highly competitive against other conformation generation methods. Meanwhile, the high-speed performance (0.49 ± 0.18 seconds per molecule renders Cyndi to be a practical toolkit for conformational database preparation and facilitates subsequent pharmacophore mapping or rigid docking. The copy of precompiled executable of Cyndi and the test set molecules in mol2 format are accessible in Additional file 1. Conclusion On the basis of MOEA algorithm, we present a new, highly efficient conformation generation method, Cyndi, and report the results of validation and performance studies comparing with other four methods. The results reveal that Cyndi is capable of generating geometrically diverse conformers and outperforms

  4. Systematics of the blindsnakes (Serpentes: Scolecophidia: Typhlopoidea) based on molecular and morphological evidence.

    Science.gov (United States)

    Pyron, Robert Alexander; Wallach, Van

    2014-07-08

    The blindsnake superfamily Typhlopoidea (Gerrhopilidae, Typhlopidae, and Xenotyphlopidae) is a diverse, widespread part of the global snake fauna. A recent systematic revision based on molecular phylogenetic analyses and some morphological evidence presented a preliminary solution to the non-monophyly of many previously recognized genera, but additional clarification is needed regarding the recognition of some species and genera. We rectify these problems here with a new molecular phylogenetic analysis including 95 of the 275 currently recognized, extant typhlopoids, incorporating both nuclear and mitochondrial loci. We supplement this with data on the external, visceral, and hemipenial morphology of nearly all species to generate a revised classification for Typhlopoidea. Based on morphological data, we re-assign Cathetorhinus from Typhlopidae to Gerrhopilidae. Xenotyphlopidae maintains its current contents (Xenotyphlops). In Typhlopidae, one monotypic genus is synonymized with its larger sister-group as it cannot be unambiguously diagnosed morphologically (Sundatyphlops with Anilios), and two genera are synonymizedwith Typhlops (Antillotyphlops and Cubatyphlops), as they are not reciprocally monophyletic. The genus Asiatyphylops is renamed Argyrophis, the senior synonym for the group. We erect one new genus (Lemuriatyphlops) for a phylogenetically distinct species-group in Asiatyphlopinae. Fourteen of eighteen recognized typhlopid genera are maintained in four subfamilies: Afrotyphlopinae (Afrotyphlops, Grypotyphlops [re-assigned from Asiatyphlopinae], Letheobia, and Rhinotyphlops), Asiatyphlopinae (Acutotyphlops, Anilios, Cyclotyphlops, Indotyphlops, Malayotyphlops, Ramphotyphlops, and Xerotyphlops), Madatyphlopinae (Madatyphlops), and Typhlopinae (Amerotyphlops and Typhlops), some with altered contents. Diagnoses based on morphology are provided for all 19 typhlopoid genera, accounting for all 275 species. This taxonomy provides a robust platform for future

  5. Ontology based molecular signatures for immune cell types via gene expression analysis

    Science.gov (United States)

    2013-01-01

    Background New technologies are focusing on characterizing cell types to better understand their heterogeneity. With large volumes of cellular data being generated, innovative methods are needed to structure the resulting data analyses. Here, we describe an ‘Ontologically BAsed Molecular Signature’ (OBAMS) method that identifies novel cellular biomarkers and infers biological functions as characteristics of particular cell types. This method finds molecular signatures for immune cell types based on mapping biological samples to the Cell Ontology (CL) and navigating the space of all possible pairwise comparisons between cell types to find genes whose expression is core to a particular cell type’s identity. Results We illustrate this ontological approach by evaluating expression data available from the Immunological Genome project (IGP) to identify unique biomarkers of mature B cell subtypes. We find that using OBAMS, candidate biomarkers can be identified at every strata of cellular identity from broad classifications to very granular. Furthermore, we show that Gene Ontology can be used to cluster cell types by shared biological processes in order to find candidate genes responsible for somatic hypermutation in germinal center B cells. Moreover, through in silico experiments based on this approach, we have identified genes sets that represent genes overexpressed in germinal center B cells and identify genes uniquely expressed in these B cells compared to other B cell types. Conclusions This work demonstrates the utility of incorporating structured ontological knowledge into biological data analysis – providing a new method for defining novel biomarkers and providing an opportunity for new biological insights. PMID:24004649

  6. A WAO - ARIA - GA²LEN consensus document on molecular-based allergy diagnostics.

    Science.gov (United States)

    Canonica, Giorgio Walter; Ansotegui, Ignacio J; Pawankar, Ruby; Schmid-Grendelmeier, Peter; van Hage, Marianne; Baena-Cagnani, Carlos E; Melioli, Giovanni; Nunes, Carlos; Passalacqua, Giovanni; Rosenwasser, Lanny; Sampson, Hugh; Sastre, Joaquin; Bousquet, Jean; Zuberbier, Torsten

    2013-10-03

    Molecular-based allergy (MA) diagnostics is an approach used to map the allergen sensitization of a patient at a molecular level, using purified natural or recombinant allergenic molecules (allergen components) instead of allergen extracts. Since its introduction, MA diagnostics has increasingly entered routine care, with currently more than 130 allergenic molecules commercially available for in vitro specific IgE (sIgE) testing.MA diagnostics allows for an increased accuracy in allergy diagnosis and prognosis and plays an important role in three key aspects of allergy diagnosis: (1) resolving genuine versus cross-reactive sensitization in poly-sensitized patients, thereby improving the understanding of triggering allergens; (2) assessing, in selected cases, the risk of severe, systemic versus mild, local reactions in food allergy, thereby reducing unnecessary anxiety for the patient and the need for food challenge testing; and (3) identifying patients and triggering allergens for specific immunotherapy (SIT).Singleplex and multiplex measurement platforms are available for MA diagnostics. The Immuno-Solid phase Allergen Chip (ISAC) is the most comprehensive platform currently available, which involves a biochip technology to measure sIgE antibodies against more than one hundred allergenic molecules in a single assay. As the field of MA diagnostics advances, future work needs to focus on large-scale, population-based studies involving practical applications, elucidation and expansion of additional allergenic molecules, and support for appropriate test interpretation. With the rapidly expanding evidence-base for MA diagnosis, there is a need for allergists to keep abreast of the latest information. The aim of this consensus document is to provide a practical guide for the indications, determination, and interpretation of MA diagnostics for clinicians trained in allergology.

  7. Traditional molecular markers and response to adjuvant endocrine or trastuzumab-based therapies.

    Science.gov (United States)

    Viale, Giuseppe; Ghioni, Mariacristina; Mastropasqua, Mauro G

    2010-11-01

    The accurate assessment of traditional molecular markers is essential to inform the choice of the adjuvant systemic treatments for patients with breast cancer. Extensive research efforts have been made to explore whether it is also possible to predict the actual response to the different therapeutic options based on the expression of these markers. Endocrine responsiveness of breast cancer has been eventually defined according to the expression of estrogen receptors in at least 1% of invasive tumor cells. The quantitative evaluation of estrogen receptors, progesterone receptors (PgR) and Ki-67 labeling index may help in selecting patients with estrogen receptor-positive and HER2-negative tumors who can be spared or may benefit from the addition of chemotherapy to endocrine therapy. Guideline recommendations for an optimal testing of estrogen receptors and PgR have been issued to assist pathologists in the accurate assessment of these markers. Progress has also been made in the identification of candidate patients to HER2-targeted therapies and in the prediction of response to trastuzumab. Traditional molecular markers play a major role in the selection of candidate patients to systemic interventions, but they are of limited value in predicting their actual response to the different treatments, especially when the markers are evaluated individually.

  8. Phylogenetic Study of Haemonchus Species from Iran Based On Morpho-Molecular Characterization.

    Directory of Open Access Journals (Sweden)

    Behnam Meshgi

    2015-06-01

    Full Text Available Haemonchosis has a negative effect on the farming industry throughout the world, especially in the tropic and sub-tropic countries. The present study was carried out to differentiate Haemonchus species from its main hosts in Iran, including sheep, goat and camel.The identification took place based on the morphometrics of the spicules and molecular characters. Two hundred seventy adult male nematodes were collected from the abomasums of different ruminants (90 samples from each animal at the slaughterhouses from different localities in Iran. Samples were morphologically identified according to the spicules' morphometric measurements. In the section on molecular study, 10 samples of each Haemonchus isolates were genetically examined. A simple PCR-restriction fragment length polymorphism (PCR-RFLP assay of the second internal transcribed spacer of ribosomal DNA (ITS2-rDNA were described to confirm the PCR results.PCR-RFLP profile obtained from the restriction enzyme HPa1 in H. contortus and H. longistipes indicated 1 (278 bp and 2 (113 and 135 bp different fragments, respectively. The morphological parameters clearly distinguish H. contortus from H. longistipes. Moreover, regarding the ITS2-rDNA, sequences of 295 bp and 314 bp were obtained from H. contortus and H. longistipes, respectively.The genotypic results are in agreement with the phenotypic findings of both species.

  9. Hierarchical Conformational Analysis of Native Lysozyme Based on Sub-Millisecond Molecular Dynamics Simulations.

    Directory of Open Access Journals (Sweden)

    Kai Wang

    Full Text Available Hierarchical organization of free energy landscape (FEL for native globular proteins has been widely accepted by the biophysics community. However, FEL of native proteins is usually projected onto one or a few dimensions. Here we generated collectively 0.2 milli-second molecular dynamics simulation trajectories in explicit solvent for hen egg white lysozyme (HEWL, and carried out detailed conformational analysis based on backbone torsional degrees of freedom (DOF. Our results demonstrated that at micro-second and coarser temporal resolutions, FEL of HEWL exhibits hub-like topology with crystal structures occupying the dominant structural ensemble that serves as the hub of conformational transitions. However, at 100 ns and finer temporal resolutions, conformational substates of HEWL exhibit network-like topology, crystal structures are associated with kinetic traps that are important but not dominant ensembles. Backbone torsional state transitions on time scales ranging from nanoseconds to beyond microseconds were found to be associated with various types of molecular interactions. Even at nanoseconds temporal resolution, the number of conformational substates that are of statistical significance is quite limited. These observations suggest that detailed analysis of conformational substates at multiple temporal resolutions is both important and feasible. Transition state ensembles among various conformational substates at microsecond temporal resolution were observed to be considerably disordered. Life times of these transition state ensembles are found to be nearly independent of the time scales of the participating torsional DOFs.

  10. The effects of zeolite molecular sieve based surface treatments on the properties of wool fabrics

    Energy Technology Data Exchange (ETDEWEB)

    Carran, Richard S.; Ghosh, Arun, E-mail: Arun.Ghosh@agresearch.co.nz; Dyer, Jolon M.

    2013-12-15

    Wool is a natural composite fiber, with keratin and keratin-associated proteins as the key molecular components. The outermost surface of wool fibers comprises a hydrophobic lipid layer that can lead to unsatisfactory processing and properties of fabric products. In this study, molecular sieve 5A, a Na{sup +} and Ca{sup 2+} exchanged type A zeolite with a 1:1 Si:Al ratio was integrated onto the surface of wool using 3-mercaptopropyl trimethoxy silane. The resultant surface morphology, hydrophilicity and mechanical performance of the treated wool fabrics were then evaluated. Notably, the surface hydrophilicity of wool was observed to increase dramatically. When wool was treated with a dispersion of 2 wt% acetic acid, 2.5 wt% zeolite and 0.3 wt% or more silane, the water contact angle was observed to decrease from an average value of 148° to 0° over a period of approximately 30 s. Scanning electron microscopic imaging indicated good coverage of the wool surface with zeolite particles, with infrared spectroscopic evaluation indicating strong bonding of the dealuminated zeolite to wool keratins. This application of zeolite showed no adverse effects on the tensile and other mechanical properties of the fabric. This study indicates that zeolite-based treatment is a potentially efficient approach to increasing the surface hydrophilicity and modifying other key surface properties of wool and wool fabrics.

  11. Magnetic-graphene based molecularly imprinted polymer nanocomposite for the recognition of bovine hemoglobin.

    Science.gov (United States)

    Guo, Junxia; Wang, Yuzhi; Liu, Yanjin; Zhang, Cenjin; Zhou, Yigang

    2015-11-01

    The protein imprinted technique combining surface imprinting and nanomaterials has been an attractive strategy for recognition and rapid separation of proteins. In this work, magnetic-graphene (MG) was chosen as the supporting substrate for the magnetic nanomaterials, which served to absorb the targeting imprinting molecules, bovine hemoglobin (BHb). Acryl amide (AAm) with a high affinity to BHb and N,N'- methylenebisacrylamide (MBA) were selected as the functional monomer and cross-linking agent, respectively. After in-situ polymerization, the proposed magnetic-graphene based molecularly imprinted polymer (MG-MIP) was obtained with a further extraction step of imprinted BHb. Fourier transform infrared (FT-IR), scanning electron microscopy (SEM), transmission electron microscopy (TEM), raman spectroscopy(RS), X-ray diffraction (XRD) and vibrating sample magnetometer (VSM) were employed to characterize the resulted MG-MIP. The maximum adsorption capability (Qmax) was determined by Langmuir Isotherm Plots and was 186.73 mg/g for imprinted nanomaterials (MIP) with an imprinting factor of 1.96. The selectivity of MG-MIP was investigated by using several proteins that are different in molecular mass and isoelectric points as the reference. The results showed that the shape memory effect of imprinted cavities, the size of proteins and the charge effect of proteins were the major factors for the selective recognition. The proposed method was also employed to specifically capture BHb from a binary protein mixture. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. Standards-based curation of a decade-old digital repository dataset of molecular information.

    Science.gov (United States)

    Harvey, Matthew J; Mason, Nicholas J; McLean, Andrew; Murray-Rust, Peter; Rzepa, Henry S; Stewart, James J P

    2015-01-01

    The desirable curation of 158,122 molecular geometries derived from the NCI set of reference molecules together with associated properties computed using the MOPAC semi-empirical quantum mechanical method and originally deposited in 2005 into the Cambridge DSpace repository as a data collection is reported. The procedures involved in the curation included annotation of the original data using new MOPAC methods, updating the syntax of the CML documents used to express the data to ensure schema conformance and adding new metadata describing the entries together with a XML schema transformation to map the metadata schema to that used by the DataCite organisation. We have adopted a granularity model in which a DataCite persistent identifier (DOI) is created for each individual molecule to enable data discovery and data metrics at this level using DataCite tools. We recommend that the future research data management (RDM) of the scientific and chemical data components associated with journal articles (the "supporting information") should be conducted in a manner that facilitates automatic periodic curation. Graphical abstractStandards and metadata-based curation of a decade-old digital repository dataset of molecular information.

  13. UV curable lens production using molecular weight controlled PEEK based acrylic oligomer (Ac-PEEK).

    Science.gov (United States)

    İnan, Tulay Y; Yıldız, Emel; Karaca, Birsen; Dogan, Hacer; Vatansever, Alican; Nalbant, Muhammed; Eken, Koray

    2014-08-01

    We produced UV curable lenses with properties blocking short wave UV light. In the UV-curable formulations, we used an oligomer (Ac-PEEK) with another urethan oligomer (Mw = 2000). Radically active, molecular weight controlled Ac-PEEK was obtained by reacting 2-hydroxyl ethyl methacrylate with molecular- weight- controlled and isocyanate terminated PEEK (Mn = 4500). We characterized all synthesized monomer, oligomer and optical materials with UV/Vis spectrophotometer with interferogram, elemental analyser, mass spectrophotometer, proton nuclear magnetic resonance, Fourier transform infrared spectroscopy, thermal gravimetric analyzer, differential scanning calorimeter, scanning electron microscopy and gas chromatography. Results suggested that newly synthesized oligomer with the structure of PEEK absorbs short wave UV-light. Ageing tests [ISO 11979-5, Ophthalmic implants-intraocular lenses (IOL)-Part 5: Biocompatibility] performed on the IOL materials were successful. High contact angle of the obtained lenses suggests that all lenses were hydrophobic and SEM results revealed that lenses are morphologically homogeneous. Based on all positive properties just mentioned, we safely conclude that the lenses produced in this study are very promising for IOL production.

  14. Phylogenetic reconstruction of Syntermitinae (Isoptera, Termitidae based on morphological and molecular data.

    Directory of Open Access Journals (Sweden)

    Mauricio M Rocha

    Full Text Available The subfamily Syntermitinae comprises a group of Neotropical termites with 18 genera and 101 species described. It has been considered a natural group, but relationships among the genera within the subfamily remain uncertain, and some genera appear to be non-monophyletic. Here, we provide a comprehensive phylogeny including six Neotropical species of Termitinae as outgroup, 42 Syntermitinae species as ingroup, 92 morphological characters (from external and internal anatomy of soldier and worker castes and 117 molecular sequences (109 obtained for this study and 8 from GenBank of 4 gene regions (41 and 22 from Cytochrome Oxidase I and II respectively, 19 from Cytochrome b, and 35 from 16S rDNA. Morphological and molecular data were analyzed in combination, with the Bayesian inference method, and the important aspects of termite biology, defense and feeding habits are discussed based on the resulting tree. Although useful for providing diagnostic characters, the morphology of the soldier caste reveals several cases of convergence; whereas the feeding habit shows indications of evolutionary significance.

  15. Phylogenetic reconstruction of Syntermitinae (Isoptera, Termitidae) based on morphological and molecular data.

    Science.gov (United States)

    Rocha, Mauricio M; Morales-Corrêa E Castro, Adriana C; Cuezzo, Carolina; Cancello, Eliana M

    2017-01-01

    The subfamily Syntermitinae comprises a group of Neotropical termites with 18 genera and 101 species described. It has been considered a natural group, but relationships among the genera within the subfamily remain uncertain, and some genera appear to be non-monophyletic. Here, we provide a comprehensive phylogeny including six Neotropical species of Termitinae as outgroup, 42 Syntermitinae species as ingroup, 92 morphological characters (from external and internal anatomy of soldier and worker castes) and 117 molecular sequences (109 obtained for this study and 8 from GenBank) of 4 gene regions (41 and 22 from Cytochrome Oxidase I and II respectively, 19 from Cytochrome b, and 35 from 16S rDNA). Morphological and molecular data were analyzed in combination, with the Bayesian inference method, and the important aspects of termite biology, defense and feeding habits are discussed based on the resulting tree. Although useful for providing diagnostic characters, the morphology of the soldier caste reveals several cases of convergence; whereas the feeding habit shows indications of evolutionary significance.

  16. Cell Line Data Base: structure and recent improvements towards molecular authentication of human cell lines.

    Science.gov (United States)

    Romano, Paolo; Manniello, Assunta; Aresu, Ottavia; Armento, Massimiliano; Cesaro, Michela; Parodi, Barbara

    2009-01-01

    The Cell Line Data Base (CLDB) is a well-known reference information source on human and animal cell lines including information on more than 6000 cell lines. Main biological features are coded according to controlled vocabularies derived from international lists and taxonomies. HyperCLDB (http://bioinformatics.istge.it/hypercldb/) is a hypertext version of CLDB that improves data accessibility by also allowing information retrieval through web spiders. Access to HyperCLDB is provided through indexes of biological characteristics and navigation in the hypertext is granted by many internal links. HyperCLDB also includes links to external resources. Recently, an interest was raised for a reference nomenclature for cell lines and CLDB was seen as an authoritative system. Furthermore, to overcome the cell line misidentification problem, molecular authentication methods, such as fingerprinting, single-locus short tandem repeat (STR) profile and single nucleotide polymorphisms validation, were proposed. Since this data is distributed, a reference portal on authentication of human cell lines is needed. We present here the architecture and contents of CLDB, its recent enhancements and perspectives. We also present a new related database, the Cell Line Integrated Molecular Authentication (CLIMA) database (http://bioinformatics.istge.it/clima/), that allows to link authentication data to actual cell lines.

  17. Facilitating in vivo tumor localization by principal component analysis based on dynamic fluorescence molecular imaging

    Science.gov (United States)

    Gao, Yang; Chen, Maomao; Wu, Junyu; Zhou, Yuan; Cai, Chuangjian; Wang, Daliang; Luo, Jianwen

    2017-09-01

    Fluorescence molecular imaging has been used to target tumors in mice with xenograft tumors. However, tumor imaging is largely distorted by the aggregation of fluorescent probes in the liver. A principal component analysis (PCA)-based strategy was applied on the in vivo dynamic fluorescence imaging results of three mice with xenograft tumors to facilitate tumor imaging, with the help of a tumor-specific fluorescent probe. Tumor-relevant features were extracted from the original images by PCA and represented by the principal component (PC) maps. The second principal component (PC2) map represented the tumor-related features, and the first principal component (PC1) map retained the original pharmacokinetic profiles, especially of the liver. The distribution patterns of the PC2 map of the tumor-bearing mice were in good agreement with the actual tumor location. The tumor-to-liver ratio and contrast-to-noise ratio were significantly higher on the PC2 map than on the original images, thus distinguishing the tumor from its nearby fluorescence noise of liver. The results suggest that the PC2 map could serve as a bioimaging marker to facilitate in vivo tumor localization, and dynamic fluorescence molecular imaging with PCA could be a valuable tool for future studies of in vivo tumor metabolism and progression.

  18. Analysis of low molecular weight metabolites in tea using mass spectrometry-based analytical methods.

    Science.gov (United States)

    Fraser, Karl; Harrison, Scott J; Lane, Geoff A; Otter, Don E; Hemar, Yacine; Quek, Siew-Young; Rasmussen, Susanne

    2014-01-01

    Tea is the second most consumed beverage in the world after water and there are numerous reported health benefits as a result of consuming tea, such as reducing the risk of cardiovascular disease and many types of cancer. Thus, there is much interest in the chemical composition of teas, for example; defining components responsible for contributing to reported health benefits; defining quality characteristics such as product flavor; and monitoring for pesticide residues to comply with food safety import/export requirements. Covered in this review are some of the latest developments in mass spectrometry-based analytical techniques for measuring and characterizing low molecular weight components of tea, in particular primary and secondary metabolites. The methodology; more specifically the chromatography and detection mechanisms used in both targeted and non-targeted studies, and their main advantages and disadvantages are discussed. Finally, we comment on the latest techniques that are likely to have significant benefit to analysts in the future, not merely in the area of tea research, but in the analytical chemistry of low molecular weight compounds in general.

  19. Molecular-level architectural design using benzothiadiazole-based polymers for photovoltaic applications.

    Science.gov (United States)

    Viswanathan, Vinila N; Rao, Arun D; Pandey, Upendra K; Kesavan, Arul Varman; Ramamurthy, Praveen C

    2017-01-01

    A series of low band gap, planar conjugated polymers, P1 (PFDTBT), P2 (PFDTDFBT) and P3 (PFDTTBT), based on fluorene and benzothiadiazole, was synthesized. The effect of fluorine substitution and fused aromatic spacers on the optoelectronic and photovoltaic performance was studied. The polymer, derived from dithienylated benzothiodiazole and fluorene, P1 , exhibited a highest occupied molecular orbital (HOMO) energy level at -5.48 eV. Density functional theory (DFT) studies as well as experimental measurements suggested that upon substitution of the acceptor with fluorine, both the HOMO and lowest unoccupied molecular orbital (LUMO) energy levels of the resulting polymer, P2 , were lowered, leading to a higher open circuit voltage and short circuit current with an overall improvement of more than 110% for the photovoltaic devices. Moreover, a decrease in the torsion angle between the units was also observed for the fluorinated polymer P2 due to the enhanced electrostatic interaction between the fluorine substituents and sulfur atoms, leading to a high hole mobility. The use of a fused π-bridge in polymer P3 for the enhancement of the planarity as compared to the P1 backbone was also studied. This enhanced planarity led to the highest observed mobility among the reported three polymers as well as to an improvement in the device efficiency by more than 40% for P3 .

  20. Electrochemical sensor based on magnetic molecularly imprinted nanoparticles modified magnetic electrode for determination of Hb.

    Science.gov (United States)

    Sun, Binghua; Ni, Xinjiong; Cao, Yuhua; Cao, Guangqun

    2017-05-15

    A fast and selective electrochemical sensor for determination of hemoglobin (Hb) was developed based on magnetic molecularly imprinted nanoparticles modified on the magnetic glassy carbon electrode. The nanoparticles Fe 3 O 4 @SiO 2 with a magnetic core and a molecularly imprinted shell had regular structures and good monodispersity. Hb could be determined directly by electrochemical oxidization with the modified electrode. A magnetic field increased electrochemical response to Hb by two times. Imprinting Hb on the surface of Fe 3 O 4 @SiO 2 shortened the response time within 7min. Under optimum conditions, the imprinting factor toward the non-imprinted sensor was 2.8, and the separation factor of Hb to horseradish peroxidase was 2.6. The oxidation peak current had a linear relationship with Hb concentration ranged from 0.005mg/ml to 0.1mg/ml with a detection limit (S/N =3) of 0.0010mg/ml. The sensors were successfully applied to analysis of Hb in whole blood samples with recoveries between 95.7% and 105%. Copyright © 2016 Elsevier B.V. All rights reserved.

  1. An Atomistic Carbide-Derived Carbon Model Generated Using ReaxFF-Based Quenched Molecular Dynamics

    Directory of Open Access Journals (Sweden)

    Matthew W. Thompson

    2017-10-01

    Full Text Available We report a novel atomistic model of carbide-derived carbons (CDCs, which are nanoporous carbons with high specific surface areas, synthesis-dependent degrees of graphitization, and well-ordered, tunable porosities. These properties make CDCs viable substrates in several energy-relevant applications, such as gas storage media, electrochemical capacitors, and catalytic supports. These materials are heterogenous, non-ideal structures and include several important parameters that govern their performance. Therefore, a realistic model of the CDC structure is needed in order to study these systems and their nanoscale and macroscale properties with molecular simulation. We report the use of the ReaxFF reactive force field in a quenched molecular dynamics routine to generate atomistic CDC models. The pair distribution function, pore size distribution, and adsorptive properties of this model are reported and corroborated with experimental data. Simulations demonstrate that compressing the system after quenching changes the pore size distribution to better match the experimental target. Ring size distributions of this model demonstrate the prevalence of non-hexagonal carbon rings in CDCs. These effects may contrast the properties of CDCs against those of activated carbons with similar pore size distributions and explain higher energy densities of CDC-based supercapacitors.

  2. Multifunctional Material with Efficient Optoelectronic Integrated Molecular Switches Based on a Flexible Thin Film/Crystal.

    Science.gov (United States)

    Xu, Chang; Zhang, Wan-Ying; Ye, Qiong; Fu, Da-Wei

    2017-12-04

    Switchable materials, due to their potential applications in the fields of sensors, photonic devices, digital processing, etc., have been developed drastically. However, they still face great challenges in effectively inducing multiple molecular switching. Herein organic-inorganic hybrid compounds, an emerging class of hydrosoluble optoelectronic-active materials, welcome a new member with smart unique optical/electrical (fluorescence/dielectric) dual switches (switching ON/OFF), that is, [C 5 H 13 NBr][Cd 3 Br 7 ] (1) in the form of both a bulk crystal and an ultraflexible monodirectional thin film, which simultaneously exhibits fast dielectric/fluorescent dual switching triggered by an optical/thermal/electric signal with a high signal-to-noise ratio of 35 (the highest one in the known optical/dielectric dual molecular switches). Additionally, the exceptional stability/fatigue resistance as well as the fantastic extensibility/compactness of thin films (more than 10000 times folding over 90°), makes 1 an ideal candidate for single-molecule intelligent wearable devices and seamlessly integrated optoelectronic multiswitchable devices. This opens up a new route toward advanced light/electric high-performance switches/memories based on organic-inorganic hybrid compounds.

  3. Nanomaterials for diagnosis: challenges and applications in smart devices based on molecular recognition.

    Science.gov (United States)

    Oliveira, Osvaldo N; Iost, Rodrigo M; Siqueira, José R; Crespilho, Frank N; Caseli, Luciano

    2014-09-10

    Clinical diagnosis has always been dependent on the efficient immobilization of biomolecules in solid matrices with preserved activity, but significant developments have taken place in recent years with the increasing control of molecular architecture in organized films. Of particular importance is the synergy achieved with distinct materials such as nanoparticles, antibodies, enzymes, and other nanostructures, forming structures organized on the nanoscale. In this review, emphasis will be placed on nanomaterials for biosensing based on molecular recognition, where the recognition element may be an enzyme, DNA, RNA, catalytic antibody, aptamer, and labeled biomolecule. All of these elements may be assembled in nanostructured films, whose layer-by-layer nature is essential for combining different properties in the same device. Sensing can be done with a number of optical, electrical, and electrochemical methods, which may also rely on nanostructures for enhanced performance, as is the case of reporting nanoparticles in bioelectronics devices. The successful design of such devices requires investigation of interface properties of functionalized surfaces, for which a variety of experimental and theoretical methods have been used. Because diagnosis involves the acquisition of large amounts of data, statistical and computational methods are now in widespread use, and one may envisage an integrated expert system where information from different sources may be mined to generate the diagnostics.

  4. Kinetic-molecular theory optimization algorithm based on Kent chaotic mapping

    Science.gov (United States)

    Gong, Huguang; Fan, Chaodong; Ouyang, Bo

    2017-08-01

    Aiming at the shortage that Kinetic-molecular theory optimization algorithm (KMTOA) is more likely to show premature convergence and the accuracy of searching for the optimum needs to be improved, a Kinetic-molecular theory optimization algorithm (KCKMTOA) based on Kent chaotic mapping was proposed. The algorithm utilizes the characteristics of chaotic algorithm, such as ergodicity, non-periodicity, randomness etc. When algorithm falls into the local optimum, Kent chaotic mapping is used to perform chaotic search around the local optimum to replace partial particles of original particle swarm in order to jump out from the local optimum to find the global optimum. As the algorithm is carried out, the radius of chaotic search decreases linearly, so as to ensure the precision of searching and speed of the algorithm. 20 classical test functions are taken into consideration in simulation experiments. After making a comprehensive comparison for the performance of searching for the optimum of DE, GA, QPSO, KMTOA and KCKMTOA in 20 classical test functions, the results of experiments show that this algorithm has obvious advantages in precision, speed and robustness optimization etc.

  5. Recent developments in solution nuclear magnetic resonance (NMR)-based molecular biology.

    Science.gov (United States)

    Ziarek, Joshua J; Baptista, Diego; Wagner, Gerhard

    2018-01-01

    Visualizing post-translational modifications, conformations, and interaction surfaces of protein structures at atomic resolution underpins the development of novel therapeutics to combat disease. As computational resources expand, in silico calculations coupled with experimentally derived structures and functional assays have led to an explosion in structure-based drug design (SBDD) with several compounds in clinical trials. It is increasingly clear that "hidden" transition-state structures along activation trajectories can be harnessed to develop novel classes of allosteric inhibitors. The goal of this mini-review is to empower the clinical researcher with a general knowledge of the strengths and weaknesses of nuclear magnetic resonance (NMR) spectroscopy in molecular medicine. Although NMR can determine protein structures at atomic resolution, its unrivaled strength lies in sensing subtle changes in a nuclei's chemical environment as a result of intrinsic conformational dynamics, solution conditions, and binding interactions. These can be recorded at atomic resolution, without explicit structure determination, and then incorporated with static structures or molecular dynamics simulations to produce a complete biological picture.

  6. Nonequilibrium molecular dynamics simulation of coupling between nanoparticles and base-fluid in a nanofluid

    International Nuclear Information System (INIS)

    Kang, Hongbo; Zhang, Yuwen; Yang, Mo; Li, Ling

    2012-01-01

    The intent of this study is to examine nonequilibrium heat transfer in a copper–argon nanofluid by molecular dynamics simulation. Two different methods, the physical definition method and the curve fitting method, are introduced to calculate the coupling factor between nanoparticles and base fluid. The results show that the coupling factors obtained by these two methods are consistent. The coupling factor is proportional to the volume fraction of the nanoparticle and inversely proportional to nanoparticle diameter. In the temperature range of 90–200 K, the coupling factor is not affected by temperature. The nanoparticle aggregation results in a decrease of the coupling factor. -- Highlights: ► Nonequilibrium heat transfer in a copper–argon nanofluid is investigated by molecular dynamics simulation. ► The coupling factor is proportion to the volume fraction of the nanoparticle and inverse proportion to nanoparticle diameter. ► In the temperature range of 90–200 K, there is no temperature effect on the coupling factor. ► The nanoparticle aggregation results in a decrease of the coupling factor.

  7. The effects of zeolite molecular sieve based surface treatments on the properties of wool fabrics

    Science.gov (United States)

    Carran, Richard S.; Ghosh, Arun; Dyer, Jolon M.

    2013-12-01

    Wool is a natural composite fiber, with keratin and keratin-associated proteins as the key molecular components. The outermost surface of wool fibers comprises a hydrophobic lipid layer that can lead to unsatisfactory processing and properties of fabric products. In this study, molecular sieve 5A, a Na+ and Ca2+ exchanged type A zeolite with a 1:1 Si:Al ratio was integrated onto the surface of wool using 3-mercaptopropyl trimethoxy silane. The resultant surface morphology, hydrophilicity and mechanical performance of the treated wool fabrics were then evaluated. Notably, the surface hydrophilicity of wool was observed to increase dramatically. When wool was treated with a dispersion of 2 wt% acetic acid, 2.5 wt% zeolite and 0.3 wt% or more silane, the water contact angle was observed to decrease from an average value of 148° to 0° over a period of approximately 30 s. Scanning electron microscopic imaging indicated good coverage of the wool surface with zeolite particles, with infrared spectroscopic evaluation indicating strong bonding of the dealuminated zeolite to wool keratins. This application of zeolite showed no adverse effects on the tensile and other mechanical properties of the fabric. This study indicates that zeolite-based treatment is a potentially efficient approach to increasing the surface hydrophilicity and modifying other key surface properties of wool and wool fabrics.

  8. Genetic Diversity Analysis of Tagetes Species Using PCR Based Molecular Markers

    International Nuclear Information System (INIS)

    Shahzadi, I.; Ahmad, R.; Waheed, U.; Shah, M. F.

    2016-01-01

    Tagetes is a genus of medicinally important wild and cultivated plants containing several chemical compounds. Lack of information on variation at molecular level present in Tagetes species is paramount to understand the genetic basis of medicinally important compounds. Current study aims at finding genetic variability in Tagetes species using random and specific molecular markers. Two primer systems including 25 RAPD and 3 STS (limonene gene) were used to ascertain genetic diversity of 15 Tagetes genotypes belonging to different species. We found that 20 of the 25 tested RAPD primers generated stable band patterns with 167 loci of amplification products. The proportion of polymorphic bands was 95.21 percent for RAPD primers. Three STS primers generated a total of 29 amplification products, of which 96.55 percent were polymorphic. Homology of genotypes was 53.18 percent and 51.11 percent with RAPD and STS primers respectively. The dendrogram obtained revealed that the range of overall genetic distances estimated was 22 percent to 100 percent through RAPD and 9 percent to 100 percent through STS markers. The findings help to establish that PCR-based assay such as RAPD and STS could be used successfully for estimation of genetic diversity of different genotypes of Tagetes that can be used for selection of parents for improvement of the species. (author)

  9. Identification of seeds based on molecular markers and secondary metabolites in Senna obtusifolia and Senna occidentalis.

    Science.gov (United States)

    Mao, Renjun; Xia, Pengguo; He, Zhigui; Liu, Yan; Liu, Fenghua; Zhao, Hongguang; Han, Ruilian; Liang, Zongsuo

    2017-11-02

    Senna obtusifolia and Senna occidentalis (Leguminosae), whose seeds have similar appearance and chemical constituents, are easily confused in using their seeds. To elucidate the similarities and differences between S. obtusifolia seeds and S. occidentalis seeds, three molecular markers and high performance liquid chromatography (HPLC) were employed to evaluate the seeds characteristics of these two medicinal herbs. The results showed that selected 3 ISSR and 7 SCoT primers could distinguish S. obtusifolia seeds from S. occidentalis seeds based on the specific band and UPGMA dendrogram. ITS2 sequence indicated that the intra-specific similarity of 20 S. obtusifolia and 16 S. occidentalis was 99.79 and 100.0%, respectively, while the inter-specific similarity between S . obtusifolia and S. occidentalis was 89.58%. Although phylogenetic analysis revealed that these two species had a close relationship, they were assigned to different branches. HPLC fingerprint results showed that seeds of S. obtusifolia and S. occidentalis shared some secondary metabolites, but aurantio-obtusin was not detected in S. occidentalis seeds which could differentiate S. obtusifolia seeds from S. occidentalis seeds. The present study not only compared the seeds characters of S. obtusifolia and S. occidentalis from molecular and secondary metabolites levels, but also provided a convenient method to identify S. obtusifolia seeds and S. occidentalis seeds effectively.

  10. DNA-based molecular markers as tools for the discovery of γ-induced mutants in cereals and soybean

    International Nuclear Information System (INIS)

    Bondarenco, E.; Bondarenco, V.; Barbacar, N.; Coretchi, L.

    2009-01-01

    γ-induced mutagenesis is one of the present techniques effective in producing crops with enhanced quality and novel properties. The fast detection of mutants can be nowadays assured by the employment of DNA-based molecular markers. Different kinds of molecular markers are being widely used all over the world to monitor DNA sequence variation and identification of desired traits. In the given paper we present a short overview of the types of molecular markers and the first steps of the attempt of their use for mutants' characterization in the Republic of Moldova (authors)

  11. Rüdiger Bubner: el arte como experiencia sensible

    OpenAIRE

    Rauschenberg, Nicholas D. B.

    2012-01-01

    Este trabajo se propone a mostrar cómo el filósofo alemán Rüdiger Bubner (1941-2007) retoma a Kant para pensar la experiencia estética contemporánea. Para eso, primeramente Bubner busca atacar el núcleo de la estética materialista que remonta al debate sobre expresionismo-realismo, en especial Lukács y Adorno, ambos, cada uno en su medida seguidores de Hegel en relación a pensar la estética como ámbito de verdad. En seguida, para cuestionar la hipóstasis del arte que en la estética tradiciona...

  12. Experiencias institucionales exitosas en educación a distancia

    Directory of Open Access Journals (Sweden)

    Patricia Camarena Gallardo

    2012-10-01

    Full Text Available El artículo presenta resultados preliminares del proyecto "Calidad, evaluación y acreditación de la educación mediada por las tecnologías de la información y la comunicación (TIC", en particular el análisis realizado con trece expertos en educación a distancia, quienes compartieron las experiencias exitosas de los programas académicos en los cuales habían participado. El contenido del documento resultará de interés para diferentes actores de la educación a distancia, entre ellos gestores, diseñadores y profesores, en virtud de que proporciona conocimiento relevante sobre dicha modalidad educativa.

  13. Mesas de dinero: generalidades y experiencia en Colombia

    Directory of Open Access Journals (Sweden)

    Johnny Alvarez Jaramillo

    1989-04-01

    Full Text Available RESUMEN   Las necesidades de financiamiento de corto plazo, ha determinado el aguzamiento  de la imaginación para garantizar los recursos. Generalmente, las prácticas financieras en Colombia se extienden sin ningún control institucional; hasta que desafortunadamente, las prácticas desleales  o fraudulentas, llevan al estado a intervenir y reglamentar. Las llamadas MESAS DE DINERO, se han generalizado en nuestro medio en la medida en que proveen recursos financieros de corto plazo, difíciles de conseguir por los canales tradicionales. Los recientes escándalos del sector bursátil y anteriormente, la crisis bancaria, desaceleraron el crecimiento del mercado financiero extrainstitucional, pero no lo han acabado  del todo.El presente artículo, pretende informar brevemente sobre las experiencias de las llamadas  MESAS DE DINERO, su práctica y desarrollo.

  14. Apuntes sobre historia empresarial: Relatos de algunas experiencias

    Directory of Open Access Journals (Sweden)

    Elber Berdugo Cotera

    2003-10-01

    Full Text Available El presente articulo tiene como objetivo mostrar la importancia de la Historia Empresarial y la constitución de una línea de investigación para el entendimiento de la historia del país y la comprensión de las principales características de nuestros empresarios tanto en el ámbito regional como en el nacional. Se trata igualmente, de dar cuenta de los aspectos teóricos y metodológicos utilizados en la investigación sobre el estudio de caso de Servientrega y sus gestores, lo mismo que de los principales hallazgos encontrados en ella. Por último, señalar cómo ésta clase de experiencias pueden resultar enriquecedoras para aquellas personas que ejercen una función educativa empresarial o pretenden asumir como proyecto personal y familiar de vida ser empresarios.

  15. Experiencias de jóvenes universitarios con discapacidad en la UASLP

    OpenAIRE

    Rodríguez Ugalde, Diana Cecilia; Mendoza Saucedo, Fernando

    2014-01-01

    Se planteó como objetivo recoger las experiencias de los alumnos con discapacidad inscritos en la UASLP con respecto a las prácticas de sus profesores. Se realizaron entrevistas a profundidad a dos alumnas de 33 y 23 años, y un alumno de 24 años, de la Facultad de Derecho, orientadas a la experiencia que han tenido en su estancia. Dentro de sus experiencias se encontraron prácticas de segregación como la falta de accesibilidad, la falta de comprensión hacia los alumnos, entre otras. Sobre las...

  16. La experiencia moral: una ética sin verdades absolutas

    Directory of Open Access Journals (Sweden)

    Barroso Fernández, Óscar

    2016-08-01

    Full Text Available The aim of this paper is to reconstruct the Zubirian approach to the moral kind of knowledge. It is, therefore, necessary to examine Zubiri’s writings on moral anthropology from the 1950s, starting from the most complete one, namely Sentient intelligence. If there is the possibility of contemplating a moral knowledge, we should discover its reference system and determine how it is built upon the contents given in the primordial impression of reality, mediated by the logos and its particular form of knowledge, with all the outlines, experiences and truths. On this basis, we prove that is impossible to found morality in a universal and absolute sense. In any case, the possibility of a universal sphere should not be conceived as something a priori, but rather as a regulative ideal of moral experience, that is, something that reason always tends towards, but never reaches.En este trabajo se pretende reconstruir la propuesta zubiriana de un saber de tipo moral. Este objetivo exige mirar los textos de antropología moral escritos por Zubiri en los años cincuenta desde su obra más acabada: Inteligencia sentiente. Si efectivamente se puede hablar de un saber moral, habrá que descubrir cuál es su sistema de referencia, constituido por determinados contenidos dados en impresión primordial de realidad y mediados por el logos, y su forma de conocimiento, con sus esbozos, experiencias y verdades. A partir de aquí, el autor muestra que no es posible, desde la filosofía de Zubiri, proponer una fundamentación de la moral en sentido universal y absoluto. En todo caso, la posibilidad de un ámbito universal de moralidad no puede ser entendida como algo dado a priori, sino más bien como un ideal regulativo de la experiencia moral, algo a lo que la razón apunta pero nunca llega.

  17. Estimated molecular structure of a carbon nanotube molecular heater based on binding properties to a target protein.

    Science.gov (United States)

    Kawaguchi, Minoru; Yamazaki, Jun

    2015-12-18

    Carbon nanotubes exhibit strong absorbance in the near-infrared (NIR) region and are considered as potent candidates for hyperthermic therapy because they generate significant amounts of heat upon excitation with NIR light. We prepared a single-walled carbon nanotube (SWNT)/IgG complex to use as a "smart molecular heater" for hyperthermic therapy. The aim of the present study was to assess the binding efficiency of DNA-functionalized SWNT/IgG complexes to a target protein. 3 types of complexes with different lengths of spacer arm chain (13.5, 29, and 56 Å) linked to biotinylated IgG were prepared, and we evaluated the effect of the spacer arm length on the specificity, affinity, and capacity of binding to a target protein. Complexes with longer spacer lengths showed increased binding affinity to a target protein. This could be due to a reduction in steric hindrance by increasing the segmental flexibility of the spacer arm. The results of this study suggested that DNA-functionalized SWNT/IgG complexes could act as a heating nano-device for hyperthermic cancer therapy, and the complexes can bind various types of tumor by modifiying the specific antibody.

  18. Synthesis and Bioconjugation of Gold Nanoparticles as Potential Molecular Probes for Light-Based Imaging Techniques

    Directory of Open Access Journals (Sweden)

    Raja Gopal Rayavarapu

    2007-01-01

    Full Text Available We have synthesized and characterized gold nanoparticles (spheres and rods with optical extinction bands within the “optical imaging window.” The intense plasmon resonant driven absorption and scattering peaks of these nanoparticles make them suitable as contrast agents for optical imaging techniques. Further, we have conjugated these gold nanoparticles to a mouse monoclonal antibody specific to HER2 overexpressing SKBR3 breast carcinoma cells. The bioconjugation protocol uses noncovalent modes of binding based on a combination of electrostatic and hydrophobic interactions of the antibody and the gold surface. We discuss various aspects of the synthesis and bioconjugation protocols and the characterization results of the functionalized nanoparticles. Some proposed applications of these potential molecular probes in the field of biomedical imaging are also discussed.

  19. Glioblastoma angiogenesis: VEGF resistance solutions and new strategies based on molecular mechanisms of tumor vessel formation.

    Science.gov (United States)

    Takano, Shingo

    2012-04-01

    Glioblastomas are highly vascular tumors. Recent preclinical and clinical investigations have revealed that agents targeting angiogenesis may have efficacy against this type of tumor. Antibodies to vascular endothelial growth factor are being studied in this patient population. Unfortunately, treatment inevitably fails. This review provides an update on recent research on the mechanisms by which tumor cells acquire resistance, and discusses recent preclinical and experimental development of novel new-generation anti-angiogenic agents that overcome this problem, especially those based on the molecular mechanisms of tumor vessel formation. The tumor vasculature not only nourishes glioblastomas, but also provides a specialized microenvironment for tumor stem-like cells and for the brain tumor. The factors, pathways, and interactions described in this review provide information about the cell biology of glioblastomas which may ultimately result in new modes of treatment.

  20. Molecular-based analysis of changes in indigenous milk microflora during the grazing period.

    Science.gov (United States)

    Hagi, Tatsuro; Kobayashi, Miho; Nomura, Masaru

    2010-01-01

    Variations in milk microflora caused by changes in the cow feeding environment (from inside to outside grazing) were analyzed using a molecular-based approach comprising denaturing gradient gel electrophoresis and real-time PCR. After 8 d of outside grazing, changes in milk microflora were observed. Denaturing gradient gel electrophoresis analysis showed that the predominant bacterial group in the milk belonged to the Lactobacillus species during the experimental period, whereas the genus Staphylococcus gained in numbers during the outside grazing period in addition to Lactobacillus. To investigate the quantitative dynamics of staphylococci, real-time PCR was performed using staphylococcal-specific primers. Real-time PCR analysis revealed that the population of staphylococci increased during the outside grazing period. Our combined denaturing gradient gel electrophoresis and real-time PCR approach enables precise monitoring of the dynamics of both total bacteria and specific bacterial species in milk. Our results provide information on grazing management and the manufacture of dairy products.

  1. Wilsonosiphonia gen. nov. (Rhodomelaceae, Rhodophyta) based on molecular and morpho-anatomical characters.

    Science.gov (United States)

    Bustamante, Danilo E; Won, Boo Yeon; Miller, Kathy Ann; Cho, Tae Oh

    2017-04-01

    Morphological, anatomical, and molecular sequence data were used to assess the establishment and phylogenetic position of the genus Wilsonosiphonia gen. nov. Phylogenies based on rbcL and concatenated rbcL and cox1 loci support recognition of Wilsonosiphonia gen. nov., sister to Herposiphonia. Diagnostic features for Wilsonosiphonia are rhizoids located at distal ends of pericentral cells and taproot-shaped multicellular tips of rhizoids. Wilsonosiphonia includes three species with diagnostic rbcL and cox1 sequences, Wilsonosiphonia fujiae sp. nov. (the generitype), W. howei comb. nov., and W. indica sp. nov. These three species resemble each other in external morphology, but W. fujiae is distinguished by having two tetrasporangia per segment rather than one, W. indica by having abundant and persistent trichoblasts, and W. howei by having few and deciduous trichoblasts. © 2017 Phycological Society of America.

  2. Molecular performance of commercial MTG variety oil palm based on RAPD markers

    Science.gov (United States)

    Putri, L. A. P.; Setyo, I. E.; Basyuni, M.; Bayu, E. S.; Setiado, H.; Reynaldi, N. F.; Laia, H.; Puteri, S. A. K.; Arifiyanto, D.; Syahputra, I.

    2018-02-01

    The oil palm, an economically important tree in Indonesia, has been one of the world’s major sources of edible oil and a significant precursor of biodiesel fuel. This research is conducted by taking individual tree sample of commercial MTG variety germplasm oil palm one years old. The purpose of this research is to analyse molecular performance of some oil palm MTG variety based on RAPD markers. In this experiment, the DNA profile diversity was assessed using markers of oil palm’s random RAPD markers (OPD-20, SB-19, OPM-01 and OPO-11). A total of 15 trees commercial MTG oil palm variety were used for analysis. The results of the experiment indicated out of 4 RAPD markers (OPD-20, SB-19, OPM-01 and OPO-11) showed polymorphic of PCR product. These preliminary results demonstrated RAPD marker can be used to evaluate genetic relatedness among trees of commercial MTG variety oil palm and detecting either genetic variants or mislabelled.

  3. Treatment of Chronic Inflammatory Demyelinating Polyneuropathy: From Molecular Bases to Practical Considerations

    Directory of Open Access Journals (Sweden)

    Paolo Ripellino

    2014-01-01

    Full Text Available Chronic inflammatory demyelinating polyneuropathy (CIDP is an autoimmune disease of the peripheral nervous system, in which both cellular and humoral immune responses are involved. The disease is clinically heterogeneous with some patients displaying pure motor form and others also showing a variable degree of sensory dysfunction; disease evolution may also differ from patient to patient, since monophasic, progressive, and relapsing forms are reported. Underlying such clinical variability there is probably a broad spectrum of molecular dysfunctions that are and will be the target of therapeutic strategies. In this review we first explore the biological bases of current treatments and subsequently we focus on the practical management that must also take into account pharmacoeconomic issues.

  4. XML-based approaches for the integration of heterogeneous bio-molecular data.

    Science.gov (United States)

    Mesiti, Marco; Jiménez-Ruiz, Ernesto; Sanz, Ismael; Berlanga-Llavori, Rafael; Perlasca, Paolo; Valentini, Giorgio; Manset, David

    2009-10-15

    The today's public database infrastructure spans a very large collection of heterogeneous biological data, opening new opportunities for molecular biology, bio-medical and bioinformatics research, but raising also new problems for their integration and computational processing. In this paper we survey the most interesting and novel approaches for the representation, integration and management of different kinds of biological data by exploiting XML and the related recommendations and approaches. Moreover, we present new and interesting cutting edge approaches for the appropriate management of heterogeneous biological data represented through XML. XML has succeeded in the integration of heterogeneous biomolecular information, and has established itself as the syntactic glue for biological data sources. Nevertheless, a large variety of XML-based data formats have been proposed, thus resulting in a difficult effective integration of bioinformatics data schemes. The adoption of a few semantic-rich standard formats is urgent to achieve a seamless integration of the current biological resources.

  5. Self-Assembling Molecular Logic Gates Based on DNA Crossover Tiles.

    Science.gov (United States)

    Campbell, Eleanor A; Peterson, Evan; Kolpashchikov, Dmitry M

    2017-07-05

    DNA-based computational hardware has attracted ever-growing attention due to its potential to be useful in the analysis of complex mixtures of biological markers. Here we report the design of self-assembling logic gates that recognize DNA inputs and assemble into crossover tiles when the output signal is high; the crossover structures disassemble to form separate DNA stands when the output is low. The output signal can be conveniently detected by fluorescence using a molecular beacon probe as a reporter. AND, NOT, and OR logic gates were designed. We demonstrate that the gates can connect to each other to produce other logic functions. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Molecular Simulations of Graphene-Based Electric Double-Layer Capacitors

    Science.gov (United States)

    Kalluri, Raja K.; Konatham, Deepthi; Striolo, Alberto

    2011-03-01

    Towards deploying renewable energy sources it is crucial to develop efficient and cost-effective technologies to store electricity. Traditional batteries are plagued by a number of practical problems that at present limit their widespread applicability. One possible solution is represented by electric double-layer capacitors (EDLCs). To deploy EDLCs at the large scale it is necessary to better understand how electrolytes pack and diffuse within narrow charged pores. We present here simulation results for the concentrated aqueous solutions of NaCl, CsCl, and NaI confined within charged graphene-based porous materials. We discuss how the structure of confined water, the salt concentration, the ions size, and the surface charge density determine the accumulation of electrolytes within the porous network. Our results, compared to data available for bulk systems, are critical for relating macroscopic observations to molecular-level properties of the confined working fluids. Research supported by the Department of Energy.

  7. A View of the Therapy for Bell's Palsy Based on Molecular Biological Analyses of Facial Muscles.

    Science.gov (United States)

    Moriyama, Hiroshi; Mitsukawa, Nobuyuki; Itoh, Masahiro; Otsuka, Naruhito

    2017-12-01

    Details regarding the molecular biological features of Bell's palsy have not been widely reported in textbooks. We genetically analyzed facial muscles and clarified these points. We performed genetic analysis of facial muscle specimens from Japanese patients with severe (House-Brackmann facial nerve grading system V) and moderate (House-Brackmann facial nerve grading system III) dysfunction due to Bell's palsy. Microarray analysis of gene expression was performed using specimens from the healthy and affected sides, and gene expression was compared. Changes in gene expression were defined as an affected side/healthy side ratio of >1.5 or Bell's palsy changes with the degree of facial nerve palsy. Especially, muscle, neuron, and energy category genes tended to fluctuate with the degree of facial nerve palsy. It is expected that this study will aid in the development of new treatments and diagnostic/prognostic markers based on the severity of facial nerve palsy.

  8. A micro seismometer based on molecular electronic transducer technology for planetary exploration

    International Nuclear Information System (INIS)

    Huang, Hai; Tang, Rui; Carande, Bryce; Oiler, Jonathan; Zaitsev, Dmitri; Agafonov, Vadim; Yu, Hongyu

    2013-01-01

    This letter describes an implementation of micromachined seismometer based on molecular electronic transducer (MET) technology. As opposed to a solid inertial mass, MET seismometer senses the movement of liquid electrolyte relative to fixed electrodes. The employment of micro-electro-mechanical systems techniques reduces the internal size of the sensing cell to 1μm and improves the reproducibility of the device. For operating bias of 600 mV, a sensitivity of 809 V/(m/s 2 ) was measured under acceleration of 400μg(g≡9.81m/s 2 ) at 0.32 Hz. A −115 dB (relative to (m/s 2 )/√(Hz)) noise level at 1 Hz was achieved. This work develops an alternative paradigm of seismic sensing device with small size, high sensitivity, low noise floor, high shock tolerance, and independence of installation angle, which is promising for next generation seismometers for planetary exploration.

  9. Preparation and characterization of novel molecularly imprinted polymers based on thiourea receptors for nitrocompounds recognition.

    Science.gov (United States)

    Athikomrattanakul, Umporn; Katterle, Martin; Gajovic-Eichelmann, Nenad; Scheller, Frieder W

    2011-04-15

    Molecularly imprinted polymers (MIPs) for the recognition of nitro derivatives are prepared from three different (thio)urea-bearing functional monomers. The binding capability of the polymers is characterized by a batch binding experiment. The imprinting factors and affinity constants (K) of the imprinted polymers exhibit the same tendency as the binding constants (K(a)) of the functional monomers to the target substance in solution. Not only nitrofurantoin is efficiently bound by these MIPs but also a broad spectrum of other nitro compounds is bound with at the intermediate level, addressing that these (thio)urea-based monomers can be utilized to prepare a family of MIPs for various nitro compounds, which can be applied as recognition elements in separation and analytical application. Copyright © 2011 Elsevier B.V. All rights reserved.

  10. Liquid microchromatographic analysis of intermediate and final products during the production process of highly molecular Mannich base additives

    Energy Technology Data Exchange (ETDEWEB)

    Zakupra, V.A.; Petrenko, L.M.; Popovich, T.D.

    1982-01-01

    It was shown that a single separation provides data on the content: highly molecular Mannich base parts (for one of the intermediate products and the resultant additive -- with added boric acid), polyisobutylene in a mix with diluting oil and polyisobutylphenol (separately or together) low molecular Mannich base parts (in the latter also concentrated are traces of fatty acids, boric acid and polyethylenepolyamins that did not enter the reaction). To identify structures of extracted Mannich bases and other substances infra-red spectroscopy and ebullioscopy, microanalytic determination of boron and nitrogen were utilized. A more rapid technique of liquid microchromatorgraphy is offered, to be used to monitor additive production.

  11. Una experiencia de utilización de internet y Matlab en la docencia de las matemáticas

    Directory of Open Access Journals (Sweden)

    Mirás, Miguel

    2003-01-01

    Full Text Available El proyecto que aquí resumimos consiste básicamente en la utilización de nuevas tecnologías (portales de internet, foros, programas científicos de cálculo,... como apoyo y complemento a la docencia de las Matemáticas para la Economía. Comentamos en primer lugar las razones que estimularon esta experiencia, así como las ideas, objetivos y temores con los que nació. Resumimos luego el desarrollo del mismo, desde tres aspectos fundamentales: la creación y funcionamiento de nuestro portal de internet, la utilización de Matlab como herramienta pedagógica y una primera experiencia de docencia on-line. Finalmente relatamos las ideas y conclusiones que hemos madurado y que son la base en la que se sustenta actualmente este proyecto docente que no ha hecho más que comenzar. Con este documento pretendemos poder ser un modesto referente para aquellos docentes que, hallándose en una situación análoga a la nuestra, sienten nuestras mismas inquietudes. Iniciar un proyecto así tiene un alto coste para el docente, requiere al principio una gran inversión de tiempo a cambio de resultados que tardan en fructificar, por tanto el conocimiento de nuestra experiencia puede resultar alentador para aquellos compañeros que están dispuestos a comenzar, o han iniciado ya, proyectos similares a este.

  12. Chemozart: a web-based 3D molecular structure editor and visualizer platform.

    Science.gov (United States)

    Mohebifar, Mohamad; Sajadi, Fatemehsadat

    2015-01-01

    Chemozart is a 3D Molecule editor and visualizer built on top of native web components. It offers an easy to access service, user-friendly graphical interface and modular design. It is a client centric web application which communicates with the server via a representational state transfer style web service. Both client-side and server-side application are written in JavaScript. A combination of JavaScript and HTML is used to draw three-dimensional structures of molecules. With the help of WebGL, three-dimensional visualization tool is provided. Using CSS3 and HTML5, a user-friendly interface is composed. More than 30 packages are used to compose this application which adds enough flexibility to it to be extended. Molecule structures can be drawn on all types of platforms and is compatible with mobile devices. No installation is required in order to use this application and it can be accessed through the internet. This application can be extended on both server-side and client-side by implementing modules in JavaScript. Molecular compounds are drawn on the HTML5 Canvas element using WebGL context. Chemozart is a chemical platform which is powerful, flexible, and easy to access. It provides an online web-based tool used for chemical visualization along with result oriented optimization for cloud based API (application programming interface). JavaScript libraries which allow creation of web pages containing interactive three-dimensional molecular structures has also been made available. The application has been released under Apache 2 License and is available from the project website https://chemozart.com.

  13. Molecular Biomarker-Based Biokinetic Modeling of a PCE-Dechlorinating and Methanogenic Mixed Culture

    Energy Technology Data Exchange (ETDEWEB)

    Heavner, Gretchen L. W.; Rowe, Annette R.; Mansfeldt, Cresten B.; Pan, Ju Khuan; Gossett, James M.; Richardson, Ruth E.

    2013-04-16

    Bioremediation of chlorinated ethenes via anaerobic reductive dechlorination relies upon the activity of specific microbial population-most notably Dehalococcoides (DHC) strains. In the lab and field Dehalococcoides grow most robustly in mixed communities which usually contain both fermenters and methanogens. Recently, researchers have been developing quantitative molecular biomarkers to aid in field site diagnostics and it is hoped that these biomarkers could aid in the modeling of anaerobic reductive dechlorination. A comprehensive biokinetic model of a community containing Dehalococcoides mccartyi (formerly D. ethenogenes) was updated to describe continuously fed reactors with specific biomass levels based on quantitative PCR (qPCR)-based population data (DNA and RNA). The model was calibrated and validated with subsets of chemical and molecular biological data from various continuous feed experiments (n = 24) with different loading rates of the electron acceptor (1.5 to 482 μeeq/L-h), types of electron acceptor (PCE, TCE, cis-DCE) and electron donor to electron acceptor ratios. The resulting model predicted the sum of dechlorination products vinyl chloride (VC) and ethene (ETH) well. However, VC alone was under-predicted and ETH was over predicted. Consequently, competitive inhibition among chlorinated ethenes was examined and then added to the model. Additionally, as 16S rRNA gene copy numbers did not provide accurate model fits in all cases, we examined whether an improved fit could be obtained if mRNA levels for key functional enzymes could be used to infer respiration rates. The resulting empirically derived mRNA “adjustment factors” were added to the model for both DHC and the main methanogen in the culture (a Methanosaeta species) to provide a more nuanced prediction of activity. Results of this study suggest that at higher feeding rates competitive inhibition is important and mRNA provides a more accurate indicator of a population’s instantaneous

  14. High-Performance Near-Infrared Phototransistor Based on n-Type Small-Molecular Organic Semiconductor

    KAUST Repository

    Li, Feng

    2016-12-13

    A solution-processed near-infrared (NIR) organic phototransistor (OPT) based on n-type organic small molecular material BODIPY-BF2 has been successfully fabricated. Its unprecedented performance, as well as its easy fabrication and good stability, mark this BODIPY-BF2 based OPT device as a very promising candidate for optoelectronic applications in the NIR regime.

  15. A new classification of the long-horned caddisflies (Trichoptera: Leptoceridae based on molecular data

    Directory of Open Access Journals (Sweden)

    Malm Tobias

    2011-01-01

    Full Text Available Abstract Background Leptoceridae are among the three largest families of Trichoptera (caddisflies. The current classification is founded on a phylogenetic work from the 1980's, based on morphological characters from adult males, i.e. wing venation, tibial spur formula and genital morphology. In order to get a new opinion about the relationships within the family, we undertook a molecular study of the family based on sequences from five genes, mitochondrial COI and the four nuclear genes CAD, EF-1α, IDH and POL. Results The resulting phylogenetic hypotheses are more or less congruent with the morphologically based classification, with most genera and tribes recovered as monophyletic, but with some major differences. For monophyly of the two subfamilies Triplectidinae and Leptocerinae, one tribe of each was removed and elevated to subfamily status; however monophyly of some genera and tribes is in question. All clades except Leptocerinae, were stable across different analysis methods. Conclusions We elevate the tribes Grumichellini and Leptorussini to subfamily status, Grumichellinae and Leptorussinae, respectively. We also propose the synonymies of Ptochoecetis with Oecetis and Condocerus with Hudsonema.

  16. The use of nanocrystal quantum dot as fluorophore reporters in molecular beacon-based assays

    Science.gov (United States)

    Adegoke, Oluwasesan; Park, Enoch Y.

    2016-12-01

    The utilization of molecular beacon (MB) biosensor probes to detect nucleic acid targets has received enormous interest within the scientific community. This interest has been stimulated by the operational qualities of MB-based probes with respect to their unique sensitivity and specificity. The design of MB biosensors entails not only optimizing the sequence of the loop to hybridize with the nucleic acid target or optimization of the length of the stem to tune the sensitivity but also the selection of the appropriate fluorophore reporter to generate the signal transduction read-out upon hybridization of the probe with the target sequence. Traditional organic fluorescent dyes are mostly used for signal reporting in MB assays but their optical properties in comparison to semiconductor fluorescent quantum dot (Qdot) nanocrystals are at a disadvantage. This review highlights the progress made in exploiting Qdot as fluorophore reporters in MB-based assays with the aim of instigating further development in the field of Qdot-MB technology. The development reported to date indicates that unparalleled fluorescence signal reporting in MB-based assays can be achieved using well-constructed Qdot fluorophores.

  17. PyRosetta: a script-based interface for implementing molecular modeling algorithms using Rosetta.

    Science.gov (United States)

    Chaudhury, Sidhartha; Lyskov, Sergey; Gray, Jeffrey J

    2010-03-01

    PyRosetta is a stand-alone Python-based implementation of the Rosetta molecular modeling package that allows users to write custom structure prediction and design algorithms using the major Rosetta sampling and scoring functions. PyRosetta contains Python bindings to libraries that define Rosetta functions including those for accessing and manipulating protein structure, calculating energies and running Monte Carlo-based simulations. PyRosetta can be used in two ways: (i) interactively, using iPython and (ii) script-based, using Python scripting. Interactive mode contains a number of help features and is ideal for beginners while script-mode is best suited for algorithm development. PyRosetta has similar computational performance to Rosetta, can be easily scaled up for cluster applications and has been implemented for algorithms demonstrating protein docking, protein folding, loop modeling and design. PyRosetta is a stand-alone package available at http://www.pyrosetta.org under the Rosetta license which is free for academic and non-profit users. A tutorial, user's manual and sample scripts demonstrating usage are also available on the web site.

  18. Controlling molecular transport and sustained drug release in lipid-based liquid crystalline mesophases.

    Science.gov (United States)

    Zabara, Alexandru; Mezzenga, Raffaele

    2014-08-28

    Lipid-based lyotropic liquid crystals, also referred to as reversed liquid crystalline mesophases, such as bicontinuous cubic, hexagonal or micellar cubic phases, have attracted deep interest in the last few decades due to the possibility of observing these systems at thermodynamic equilibrium in excess water conditions. This becomes of immediate significance for applications in the colloidal environment, such as in the food, cosmetic and pharmaceutical arenas. One possible application regarded as very promising is that of controlled delivery of functional ingredients. Different crystallographic structures of the lipid mesophase give access to different diffusion coefficients and distinct diffusion modes. It becomes thus crucial to engineer the space group of the mesophase in a controlled way, and ideally, in a stimuli-responsive manner. In this article we review the state of the art on diffusion and molecular transport in lipid-based mesophases and we discuss recent contributions to the controlled delivery of molecules and colloids through these systems. In particular we focus on the different available strategies relying on either endogenous or exogenous stimuli to induce changes in the symmetry and transport properties of lipid-based mesophases and we discuss the impact and implications this may have on controlled drug delivery. Copyright © 2014 Elsevier B.V. All rights reserved.

  19. 310. Experiencia inicial con el uso del sistema zipfix de osteosíntesis esternal

    Directory of Open Access Journals (Sweden)

    E. Monguió

    2012-04-01

    Conclusiones: En esta experiencia inicial, no se detectaron problemas de eficacia o seguridad del cierre esternal mediante el sistema ZipFix. Los resultados fueron comparables al cierre convencional con alambres de acero. Es necesario un subsiguiente estudio comparativo.

  20. Instrumentos para la evaluación de experiencias Flipped Learning en el aula de primaria

    OpenAIRE

    Núñez Marín, Anunciación

    2015-01-01

    Instrumentos de evaluación de experiencia de trabajo en el aula con la metodología Flipped Classroom. Se incluyen tres instrumentos: registro de observación, cuestionario familias, cuestionario alumnos.

  1. Bio-AIMS Collection of Chemoinformatics Web Tools based on Molecular Graph Information and Artificial Intelligence Models.

    Science.gov (United States)

    Munteanu, Cristian R; Gonzalez-Diaz, Humberto; Garcia, Rafael; Loza, Mabel; Pazos, Alejandro

    2015-01-01

    The molecular information encoding into molecular descriptors is the first step into in silico Chemoinformatics methods in Drug Design. The Machine Learning methods are a complex solution to find prediction models for specific biological properties of molecules. These models connect the molecular structure information such as atom connectivity (molecular graphs) or physical-chemical properties of an atom/group of atoms to the molecular activity (Quantitative Structure - Activity Relationship, QSAR). Due to the complexity of the proteins, the prediction of their activity is a complicated task and the interpretation of the models is more difficult. The current review presents a series of 11 prediction models for proteins, implemented as free Web tools on an Artificial Intelligence Model Server in Biosciences, Bio-AIMS (http://bio-aims.udc.es/TargetPred.php). Six tools predict protein activity, two models evaluate drug - protein target interactions and the other three calculate protein - protein interactions. The input information is based on the protein 3D structure for nine models, 1D peptide amino acid sequence for three tools and drug SMILES formulas for two servers. The molecular graph descriptor-based Machine Learning models could be useful tools for in silico screening of new peptides/proteins as future drug targets for specific treatments.

  2. Supramolecular polymers constructed from macrocycle-based host-guest molecular recognition motifs.

    Science.gov (United States)

    Dong, Shengyi; Zheng, Bo; Wang, Feng; Huang, Feihe

    2014-07-15

    CONSPECTUS: Supramolecular polymers, fabricated via the combination of supramolecular chemistry and polymer science, are polymeric arrays of repeating units held together by reversible, relatively weak noncovalent interactions. The introduction of noncovalent interactions, such as hydrogen bonding, aromatic stacking interactions, metal coordination, and host-guest interactions, endows supramolecular polymers with unique stimuli responsiveness and self-adjusting abilities. As a result, diverse monomer structures have been designed and synthesized to construct various types of supramolecular polymers. By changing the noncovalent interaction types, numbers, or chemical structures of functional groups in these monomers, supramolecular polymeric materials can be prepared with tailored chemical and physical properties. In recent years, the interest in supramolecular polymers has been extended from the preparation of intriguing topological structures to the discoveries of potential applications as functional materials. Compared with traditional polymers, supramolecular polymers show some advantages in the fabrication of reversible or responsive materials. The development of supramolecular polymers also offers a platform to construct complex and sophisticated materials with a bottom-up approach. Macrocylic hosts, including crown ethers, cyclodextrins, calixarenes, cucurbiturils, and pillararenes, are the most commonly used building blocks in the fabrication of host-guest interaction-based supramolecular polymers. With the introduction of complementary guest molecules, macrocylic hosts demonstrate selective and stimuli-responsive host-guest complexation behaviors. By elaborate molecular design, the resultant supramolecular polymers can exhibit diverse structures based on the self-selectivity of host-guest interactions. The introduction of reversible host-guest interactions can further endow these supramolecular polymers with interesting and fascinating chemical

  3. Molecular pharmacognosy.

    Science.gov (United States)

    Huang, LuQi; Xiao, PeiGen; Guo, LanPing; Gao, WenYuan

    2010-06-01

    This article analyzes the background and significance of molecular pharmacognosy, including the molecular identification of medicinal raw materials, phylogenetic evolution of medicinal plants and animals, evaluation and preservation of germplasm resources for medicinal plants and animals, etiology of endangerment and protection of endangered medicinal plants and animals, biosynthesis and bioregulation of active components in medicinal plants, and characteristics and the molecular bases of top-geoherbs.

  4. Molecular Corridor Based Approach for Description of Evolution of Secondary Organic Aerosols

    Science.gov (United States)

    Li, Y., Sr.; Poeschl, U.; Shiraiwa, M.

    2015-12-01

    Organic aerosol is ubiquitous in the atmosphere and its major component is secondary organic aerosol (SOA). Formation and evolution of SOA is a complex process involving coupled chemical reactions and mass transport in the gas and particle phases (Shiraiwa et al., 2014). Current air quality models do not embody the full spectrum of reaction and transport processes, nor do they identify the dominant rate-limiting steps in SOA formation, resulting in the significant underprediction of observed SOA concentrations, which precludes reliable quantitative predictions of aerosols and their environmental impacts. Recently, it has been suggested that the SOA chemical evolution can be represented well by "molecular corridor" with a tight inverse correlation between molar mass and volatility of SOA oxidation products (Shiraiwa et al., 2014). Here we further analyzed the structure, molar mass and volatility of 31,000 unique organic compounds. These compounds include oxygenated organic compounds as well as nitrogen- and sulfur-containing organics such as amines, organonitrates, and organosulfates. Results show that most of those compounds fall into this two-dimensional (2-D) space, which is constrained by two boundary lines corresponding to the volatility of n -alkanes CnH2n+2 and sugar alcohols CnH2n+2On. A method to predict the volatility of nitrogen- and sulfur- containing compounds is developed based on those 31,000 organic compounds. It is shown that the volatility can be well predicted as a function of chemical composition numbers, providing a way to apply this 2-D space to organic compounds observed in real atmosphere. A comprehensive set of observation data from laboratory experiments, field campaigns and indoor measurements is mapped to the molecular corridor. This 2-D space can successfully grasp the properties of organic compounds formed in different atmospheric conditions. The molecular corridor represents a new framework in which chemical and physical properties as

  5. Synthesis and characterization of sugar based low molecular weight gelators and the preparation of chiral sulfinamides

    Science.gov (United States)

    Mangunuru, Hari Prasad Reddy

    Low molecular weight gelators (LMWGs) have received considerable attention in the field of chemistry from last few decades. These compounds form self-assembled fibrous networks like micelles, cylindrical, sheets, fibers, layers and so on. The fibrous network entraps the solvent and forms gel, because of the self-assembly phenomenon and their demonstrated potential uses in a variety of areas, ranging from environmental to medicinal applications. Sugars are good starting materials to synthesize the new class of LMWG's, because these are different from some expensive materials, these are natural products. We have synthesized and characterized the LMGS's based on D-glucose and D-glucosamine. D-glucosamine is the versatile starting material to make different peptoids and triazoles. Several series of compounds were synthesized using compounds 1-3 as starting material and studied the gelation behavior all the compounds. We have studied the self-assembling properties of a new class of tripeptoids, synthesized by one-pot Ugi reaction from simple starting materials. Among the focused library of tripeptoids synthesized, we found that several efficient low molecular weight organogelators were obtained for aqueous DMSO and ethanol mixtures. We have also synthesized and characterized a series of monosaccharide triazole derivatives. These compounds were synthesized from N-acetyl glucosamine and D-glucose via a Cu(I) catalyzed azide/alkyne cycloaddition reaction (CuAAc). The compounds have been screened for their gelation properties and several efficient low molecular weight organo/hydro gelators were obtained, among these compounds, five per-acetyl glucosamine derivatives and one peracetyl glucose derivative were able to form gels in water. These new molecules are expected to be useful in drug delivery and tissue engineering.*. Asymmetric synthesis of chiral amines is a challenging in synthetic organic chemistry. The development of new catalysts for asymmetric organic

  6. Electrochemical microfluidic chip based on molecular imprinting technique applied for therapeutic drug monitoring.

    Science.gov (United States)

    Liu, Jiang; Zhang, Yu; Jiang, Min; Tian, Liping; Sun, Shiguo; Zhao, Na; Zhao, Feilang; Li, Yingchun

    2017-05-15

    In this work, a novel electrochemical detection platform was established by integrating molecularly imprinting technique with microfluidic chip and applied for trace measurement of three therapeutic drugs. The chip foundation is acrylic panel with designed grooves. In the detection cell of the chip, a Pt wire is used as the counter electrode and reference electrode, and a Au-Ag alloy microwire (NPAMW) with 3D nanoporous surface modified with electro-polymerized molecularly imprinted polymer (MIP) film as the working electrode. Detailed characterization of the chip and the working electrode was performed, and the properties were explored by cyclic voltammetry and electrochemical impedance spectroscopy. Two methods, respectively based on electrochemical catalysis and MIP/gate effect were employed for detecting warfarin sodium by using the prepared chip. The linearity of electrochemical catalysis method was in the range of 5×10 -6 -4×10 -4 M, which fails to meet clinical testing demand. By contrast, the linearity of gate effect was 2×10 -11 -4×10 -9 M with remarkably low detection limit of 8×10 -12 M (S/N=3), which is able to satisfy clinical assay. Then the system was applied for 24-h monitoring of drug concentration in plasma after administration of warfarin sodium in rabbit, and the corresponding pharmacokinetic parameters were obtained. In addition, the microfluidic chip was successfully adopted to analyze cyclophosphamide and carbamazepine, implying its good versatile ability. It is expected that this novel electrochemical microfluidic chip can act as a promising format for point-of-care testing via monitoring different analytes sensitively and conveniently. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. Molecular characterization of Fasciola gigantica from Mauritania based on mitochondrial and nuclear ribosomal DNA sequences.

    Science.gov (United States)

    Amor, Nabil; Farjallah, Sarra; Salem, Mohamed; Lamine, Dia Mamadou; Merella, Paolo; Said, Khaled; Ben Slimane, Badreddine

    2011-10-01

    Fasciolosis caused by Fasciola hepatica and Fasciola gigantica (Platyhelminthes: Trematoda: Digenea) is considered the most important helminth infection of ruminants in tropical countries, causing considerable socioeconomic problems. From Africa, F. gigantica has been previously characterized from Burkina Faso, Senegal, Kenya, Zambia and Mali, while F. hepatica has been reported from Morocco and Tunisia, and both species have been observed from Ethiopia and Egypt on the basis of morphometric differences, while the use of molecular markers is necessary to distinguish exactly between species. Samples identified morphologically as F. gigantica (n=60) from sheep and cattle from different geographical localities of Mauritania were genetically characterized by sequences of the first (ITS-1), the 5.8S, and second (ITS-2) Internal Transcribed Spacers (ITS) of nuclear ribosomal DNA (rDNA) genes and the mitochondrial Cytochrome c Oxidase I (COI) gene. Comparison of the sequences of the Mauritanian samples with sequences of Fasciola spp. from GenBank confirmed that all samples belong to the species F. gigantica. The nucleotide sequencing of ITS rDNA of F. gigantica showed no nucleotide variation in the ITS-1, 5.8S, and ITS-2 rDNA sequences among all samples examined and those from Burkina Faso, Kenya, Egypt and Iran. The phylogenetic trees based on the ITS-1 and ITS-2 sequences showed a close relationship of the Mauritanian samples with isolates of F. gigantica from different localities of Africa and Asia. The COI genotypes of the Mauritanian specimens of F. gigantica had a high level of diversity, and they belonged to the F. gigantica phylogenically distinguishable clade. The present study is the first molecular characterization of F. gigantica in sheep and cattle from Mauritania, allowing a reliable approach for the genetic differentiation of Fasciola spp. and providing basis for further studies on liver flukes in the African countries. Copyright © 2011 Elsevier Inc. All

  8. Experiencia de enseñanza-aprendizaje de cloud computing y cloud robotics en la UNLP

    OpenAIRE

    De Giusti, Armando Eduardo; Rodriguez, Ismael Pablo; Rodriguez Eguren, Sebastián

    2017-01-01

    Se presenta y analiza el conjunto de experiencias obtenidas en la enseñanza de los temas relacionados con Cloud Computing y Cloud Robotics, en las carreras de Licenciatura e Ingeniería de la Facultad de Informática de la UNLP, considerando el impacto tecnológico de los paradigmas actuales. Asimismo, se exponen algunos resultados concretos de la experiencia obtenida en los últimos años.

  9. Genotoxicity and molecular response of silver nanoparticle (NP-based hydrogel

    Directory of Open Access Journals (Sweden)

    Xu Liming

    2012-05-01

    Full Text Available Abstract Background Since silver-nanoparticles (NPs possess an antibacterial activity, they were commonly used in medical products and devices, food storage materials, cosmetics, various health care products, and industrial products. Various silver-NP based medical devices are available for clinical uses, such as silver-NP based dressing and silver-NP based hydrogel (silver-NP-hydrogel for medical applications. Although the previous data have suggested silver-NPs induced toxicity in vivo and in vitro, there is lack information about the mechanisms of biological response and potential toxicity of silver-NP-hydrogel. Methods In this study, the genotoxicity of silver-NP-hydrogel was assayed using cytokinesis-block micronucleus (CBMN. The molecular response was studied using DNA microarray and GO pathway analysis. Results and discussion The results of global gene expression analysis in HeLa cells showed that thousands of genes were up- or down-regulated at 48 h of silver-NP-hydrogel exposure. Further GO pathway analysis suggested that fourteen theoretical activating signaling pathways were attributed to up-regulated genes; and three signal pathways were attributed to down-regulated genes. It was discussed that the cells protect themselves against silver NP-mediated toxicity through up-regulating metallothionein genes and anti-oxidative stress genes. The changes in DNA damage, apoptosis and mitosis pathway were closely related to silver-NP-induced cytotoxicity and chromosome damage. The down-regulation of CDC14A via mitosis pathway might play a role in potential genotoxicity induced by silver-NPs. Conclusions The silver-NP-hydrogel induced micronuclei formation in cellular level and broad spectrum molecular responses in gene expression level. The results of signal pathway analysis suggested that the balances between anti-ROS response and DNA damage, chromosome instability, mitosis inhibition might play important roles in silver-NP induced toxicity

  10. Genotoxicity and molecular response of silver nanoparticle (NP)-based hydrogel

    Science.gov (United States)

    2012-01-01

    Background Since silver-nanoparticles (NPs) possess an antibacterial activity, they were commonly used in medical products and devices, food storage materials, cosmetics, various health care products, and industrial products. Various silver-NP based medical devices are available for clinical uses, such as silver-NP based dressing and silver-NP based hydrogel (silver-NP-hydrogel) for medical applications. Although the previous data have suggested silver-NPs induced toxicity in vivo and in vitro, there is lack information about the mechanisms of biological response and potential toxicity of silver-NP-hydrogel. Methods In this study, the genotoxicity of silver-NP-hydrogel was assayed using cytokinesis-block micronucleus (CBMN). The molecular response was studied using DNA microarray and GO pathway analysis. Results and discussion The results of global gene expression analysis in HeLa cells showed that thousands of genes were up- or down-regulated at 48 h of silver-NP-hydrogel exposure. Further GO pathway analysis suggested that fourteen theoretical activating signaling pathways were attributed to up-regulated genes; and three signal pathways were attributed to down-regulated genes. It was discussed that the cells protect themselves against silver NP-mediated toxicity through up-regulating metallothionein genes and anti-oxidative stress genes. The changes in DNA damage, apoptosis and mitosis pathway were closely related to silver-NP-induced cytotoxicity and chromosome damage. The down-regulation of CDC14A via mitosis pathway might play a role in potential genotoxicity induced by silver-NPs. Conclusions The silver-NP-hydrogel induced micronuclei formation in cellular level and broad spectrum molecular responses in gene expression level. The results of signal pathway analysis suggested that the balances between anti-ROS response and DNA damage, chromosome instability, mitosis inhibition might play important roles in silver-NP induced toxicity. The inflammatory factors

  11. The evidence base for the use of internal dosimetry in the clinical practice of molecular radiotherapy

    Energy Technology Data Exchange (ETDEWEB)

    Strigari, Lidia [Regina Elena National Cancer Institute, Laboratory of Medical Physics and Expert Systems, Rome (Italy); Konijnenberg, Mark [Erasmus MC, Department of Nuclear Medicine, Rotterdam (Netherlands); Chiesa, Carlo [Instituto Nazionale Tumori, Department of Nuclear Medicine, Milan (Italy); Bardies, Manuel [UMR 1037 INSERM / Universite Paul Sabatier, Centre de Recherche en Cancerologie de Toulouse, Toulouse (France); Du, Yong [Royal Marsden NHS Foundation Trust, Department of Nuclear Medicine and PET/CT, Sutton, London (United Kingdom); Gleisner, Katarina Sjoegreen [Medical Radiation Physics, Clinical Sciences, Lund (Sweden); Lassmann, Michael [University of Wuerzburg, Department of Nuclear Medicine, Wuerzburg (Germany); Flux, Glenn [Royal Marsden NHS Foundation Trust and Institute of Cancer Research, Joint Department of Physics, Sutton (United Kingdom)

    2014-10-15

    Molecular radiotherapy (MRT) has demonstrated unique therapeutic advantages in the treatment of an increasing number of cancers. As with other treatment modalities, there is related toxicity to a number of organs at risk. Despite the large number of clinical trials over the past several decades, considerable uncertainties still remain regarding the optimization of this therapeutic approach and one of the vital issues to be answered is whether an absorbed radiation dose-response exists that could be used to guide personalized treatment. There are only limited and sporadic data investigating MRT dosimetry. The determination of dose-effect relationships for MRT has yet to be the explicit aim of a clinical trial. The aim of this article was to collate and discuss the available evidence for an absorbed radiation dose-effect relationships in MRT through a review of published data. Based on a PubMed search, 92 papers were found. Out of 79 studies investigating dosimetry, an absorbed dose-effect correlation was found in 48. The application of radiobiological modelling to clinical data is of increasing importance and the limited published data on absorbed dose-effect relationships based on these models are also reviewed. Based on National Cancer Institute guideline definition, the studies had a moderate or low rate of clinical relevance due to the limited number of studies investigating overall survival and absorbed dose. Nevertheless, the evidence strongly implies a correlation between the absorbed doses delivered and the response and toxicity, indicating that dosimetry-based personalized treatments would improve outcome and increase survival. (orig.)

  12. Maximizing genetic differentiation in core collections by PCA-based clustering of molecular marker data.

    Science.gov (United States)

    van Heerwaarden, Joost; Odong, T L; van Eeuwijk, F A

    2013-03-01

    Developing genetically diverse core sets is key to the effective management and use of crop genetic resources. Core selection increasingly uses molecular marker-based dissimilarity and clustering methods, under the implicit assumption that markers and genes of interest are genetically correlated. In practice, low marker densities mean that genome-wide correlations are mainly caused by genetic differentiation, rather than by physical linkage. Although of central concern, genetic differentiation per se is not specifically targeted by most commonly employed dissimilarity and clustering methods. Principal component analysis (PCA) on genotypic data is known to effectively describe the inter-locus correlations caused by differentiation, but to date there has been no evaluation of its application to core selection. Here, we explore PCA-based clustering of marker data as a basis for core selection, with the aim of demonstrating its use in capturing genetic differentiation in the data. Using simulated datasets, we show that replacing full-rank genotypic data by the subset of genetically significant PCs leads to better description of differentiation and improves assignment of genotypes to their population of origin. We test the effectiveness of differentiation as a criterion for the formation of core sets by applying a simple new PCA-based core selection method to simulated and actual data and comparing its performance to one of the best existing selection algorithms. We find that although gains in genetic diversity are generally modest, PCA-based core selection is equally effective at maximizing diversity at non-marker loci, while providing better representation of genetically differentiated groups.

  13. Raman spectroscopy based investigation of molecular changes associated with an early stage of dengue virus infection

    Science.gov (United States)

    Bilal, Maria; Bilal, Muhammad; Saleem, Muhammad; Khurram, Muhammad; Khan, Saranjam; Ullah, Rahat; Ali, Hina; Ahmed, Mushtaq; Shahzada, Shaista; Ullah Khan, Ehsan

    2017-04-01

    Raman spectroscopy based investigations of the molecular changes associated with an early stage of dengue virus infection (DENV) using a partial least squares (PLS) regression model is presented. This study is based on non-structural protein 1 (NS1) which appears after three days of DENV infection. In total, 39 blood sera samples were collected and divided into two groups. The control group contained samples which were the negative for NS1 and antibodies and the positive group contained those samples in which NS1 is positive and antibodies were negative. Out of 39 samples, 29 Raman spectra were used for the model development while the remaining 10 were kept hidden for blind testing of the model. PLS regression yielded a vector of regression coefficients as a function of Raman shift, which were analyzed. Cytokines in the region 775-875 cm-1, lectins at 1003, 1238, 1340, 1449 and 1672 cm-1, DNA in the region 1040-1140 cm-1 and alpha and beta structures of proteins in the region 933-967 cm-1 have been identified in the regression vector for their role in an early stage of DENV infection. Validity of the model was established by its R-square value of 0.891. Sensitivity, specificity and accuracy were 100% each and the area under the receiver operator characteristic curve was found to be 1.

  14. Moisture ingress prediction in polyisobutylene-based edge seal with molecular sieve desiccant

    Energy Technology Data Exchange (ETDEWEB)

    Kempe, Michael D. [National Renewable Energy Laboratory, Golden CO 80401 USA; Nobles, Dylan L. [National Renewable Energy Laboratory, Golden CO 80401 USA; Postak, Lori [Quanex IG Systems, Inc., Cambridge OH 43725 USA; Calderon, Jose Alonzo [First Solar, Inc., Perrysburg OH 43551 USA

    2017-10-26

    Often photovoltaic modules are constructed with materials that are sensitive to water. This is most often the case with thin film technologies, including perovskite cells, where the active layers are a few microns thick and can be sensitive to moisture, liquid water or both. When moisture or liquid water can ingress, a small amount of water can lead to corrosion and depending on the resulting reactions, a larger local detrimental effect is possible. To prevent moisture from contacting photovoltaic components, impermeable frontsheets and backsheets are used with a polyisobutylene (PIB)-based edge seal material around the perimeter. Here, we evaluate the ability of a PIB-based edge seal using a molecular sieve desiccant to keep moisture out for the expected module lifetime. Moisture ingress is evaluated using test coupons where the edge seal is placed between 2 pieces of glass, one of which has a metallic calcium film on it, and monitoring the moisture ingress distance as a function of time. We expose samples to different temperature and humidity conditions to create permeation models useful for extrapolation to field use. This extrapolation indicates that this PIB material is capable of keeping moisture out of a module for the desired lifetime.

  15. Sequence-based typing of HLA-DQA1: comprehensive approach showed molecular heterogeneity.

    Science.gov (United States)

    Voorter, C E M; Lee, K W; Smillie, D; Tilanus, M G J; van den Berg-Loonen, E M

    2007-04-01

    Within the human leukocyte antigen-DQA1 workshop project the level of molecular heterogeneity of the DQA1 gene was investigated. An improved sequence-based typing protocol was used, enabling analysis of the complete coding sequence, comprising exons 1-4. The participating laboratories implemented the amplification and sequencing primers in their own sequence-based typing approach. The method proved to be sufficiently robust to handle the differences in protocols. All reference samples used for validation were correctly typed for DQA1 by all participating laboratories. Three different populations with a total of 736 individuals were investigated: a population of Korean origin (n= 467), a British Caucasian (n= 114), and a Dutch Caucasian (n= 155) population. Sixteen of the known 28 DQA1 alleles were detected and six new alleles were identified. All novel alleles showed a nucleotide substitution outside exon 2. Comparison of the calculated allele frequencies revealed major differences between the Korean and the Caucasian populations but also between Dutch and British Caucasians. A tight association between DQA1 and DRB1/DQB1 alleles was observed in all three populations.

  16. Synthesis, α-glucosidase inhibition and molecular docking study of coumarin based derivatives.

    Science.gov (United States)

    Taha, Muhammad; Shah, Syed Adnan Ali; Afifi, Muhammad; Imran, Syahrul; Sultan, Sadia; Rahim, Fazal; Khan, Khalid Mohammed

    2018-04-01

    We have synthesized seventeen Coumarin based derivatives (1-17), characterized by 1 HNMR, 13 CNMR and EI-MS and evaluated for α-glucosidase inhibitory potential. Among the series, all derivatives exhibited outstanding α-glucosidase inhibition with IC 50 values ranging between 1.10 ± 0.01 and 36.46 ± 0.70 μM when compared with the standard inhibitor acarbose having IC 50 value 39.45 ± 0.10 μM. The most potent derivative among the series is derivative 3 having IC 50 value 1.10 ± 0.01 μM, which are many folds better than the standard acarbose. The structure activity relationship (SAR) was mainly based upon by bring about difference of substituent's on phenyl part. Molecular docking studies were carried out to understand the binding interaction of the most active compounds. Copyright © 2018 Elsevier Inc. All rights reserved.

  17. Active food packaging based on molecularly imprinted polymers: study of the release kinetics of ferulic acid.

    Science.gov (United States)

    Otero-Pazos, Pablo; Rodríguez-Bernaldo de Quirós, Ana; Sendón, Raquel; Benito-Peña, Elena; González-Vallejo, Victoria; Moreno-Bondi, M Cruz; Angulo, Immaculada; Paseiro-Losada, Perfecto

    2014-11-19

    A novel active packaging based on molecularly imprinted polymer (MIP) was developed for the controlled release of ferulic acid. The release kinetics of ferulic acid from the active system to food simulants (10, 20, and 50% ethanol (v/v), 3% acetic acid (w/v), and vegetable oil), substitutes (95% ethanol (v/v) and isooctane), and real food samples at different temperatures were studied. The key parameters of the diffusion process were calculated by using a mathematical modeling based on Fick's second law. The ferulic acid release was affected by the temperature as well as the percentage of ethanol of the simulant. The fastest release occurred in 95% ethanol (v/v) at 20 °C. The diffusion coefficients (D) obtained ranged between 1.8 × 10(-11) and 4.2 × 10(-9) cm(2)/s. A very good correlation between experimental and estimated data was obtained, and consequently the model could be used to predict the release of ferulic acid into food simulants and real food samples.

  18. Combining Rosetta with molecular dynamics (MD): A benchmark of the MD-based ensemble protein design.

    Science.gov (United States)

    Ludwiczak, Jan; Jarmula, Adam; Dunin-Horkawicz, Stanislaw

    2018-02-14

    Computational protein design is a set of procedures for computing amino acid sequences that will fold into a specified structure. Rosetta Design, a commonly used software for protein design, allows for the effective identification of sequences compatible with a given backbone structure, while molecular dynamics (MD) simulations can thoroughly sample near-native conformations. We benchmarked a procedure in which Rosetta design is started on MD-derived structural ensembles and showed that such a combined approach generates 20-30% more diverse sequences than currently available methods with only a slight increase in computation time. Importantly, the increase in diversity is achieved without a loss in the quality of the designed sequences assessed by their resemblance to natural sequences. We demonstrate that the MD-based procedure is also applicable to de novo design tasks started from backbone structures without any sequence information. In addition, we implemented a protocol that can be used to assess the stability of designed models and to select the best candidates for experimental validation. In sum our results demonstrate that the MD ensemble-based flexible backbone design can be a viable method for protein design, especially for tasks that require a large pool of diverse sequences. Copyright © 2018 Elsevier Inc. All rights reserved.

  19. Development of a compact scintillator-based high-resolution Compton camera for molecular imaging

    Energy Technology Data Exchange (ETDEWEB)

    Kishimoto, A., E-mail: daphne3h-aya@ruri.waseda.jp [Research Institute for Science and Engineering, Waseda University, 3-4-1 Ohkubo, Shinjuku, Tokyo (Japan); Kataoka, J.; Koide, A.; Sueoka, K.; Iwamoto, Y.; Taya, T. [Research Institute for Science and Engineering, Waseda University, 3-4-1 Ohkubo, Shinjuku, Tokyo (Japan); Ohsuka, S. [Central Research Laboratory, Hamamatsu Photonics K.K., 5000 Hirakuchi, Hamakita-ku, Hamamatsu, Shizuoka (Japan)

    2017-02-11

    The Compton camera, which shows gamma-ray distribution utilizing the kinematics of Compton scattering, is a promising detector capable of imaging across a wide range of energy. In this study, we aim to construct a small-animal molecular imaging system in a wide energy range by using the Compton camera. We developed a compact medical Compton camera based on a Ce-doped Gd{sub 3}Al{sub 2}Ga{sub 3}O{sub 12} (Ce:GAGG) scintillator and multi-pixel photon counter (MPPC). A basic performance confirmed that for 662 keV, the typical energy resolution was 7.4 % (FWHM) and the angular resolution was 4.5° (FWHM). We then used the medical Compton camera to conduct imaging experiments based on a 3-D imaging reconstruction algorithm using the multi-angle data acquisition method. The result confirmed that for a {sup 137}Cs point source at a distance of 4 cm, the image had a spatial resolution of 3.1 mm (FWHM). Furthermore, we succeeded in producing 3-D multi-color image of different simultaneous energy sources ({sup 22}Na [511 keV], {sup 137}Cs [662 keV], and {sup 54}Mn [834 keV]).

  20. Forensic molecular genetic diversity analysis of Chinese Hui ethnic group based on a novel STR panel.

    Science.gov (United States)

    Fang, Yating; Guo, Yuxin; Xie, Tong; Jin, Xiaoye; Lan, Qiong; Zhou, Yongsong; Zhu, Bofeng

    2018-03-26

    In present study, the genetic polymorphisms of 22 autosomal short tandem repeat (STR) loci were analyzed in 496 unrelated Chinese Xinjiang Hui individuals. These autosomal STR loci were multiplex amplified and genotyped based on a novel STR panel. There were 246 observed alleles with the allele frequencies ranging from 0.0010 to 0.3609. All polymorphic information content values were higher than 0.7. The combined power of discrimination and the combined probability of exclusion were 0.999999999999999999999999999426766 and 0.999999999860491, respectively. Based on analysis of molecular variance method, genetic differentiation analysis between the Xinjiang Hui and other reported groups were conducted at these 22 loci. The results indicated that there were no significant differences in statistics between Hui group and Northern Han group (including Han groups from Hebei, Henan, Shaanxi provinces), and significant deviations with Southern Han group (including those from Guangdong, Guangxi provinces) at 7 loci, and Uygur group at 10 loci. To sum up, these 22 autosomal STR loci were high genetic polymorphic in Xinjiang Hui group.

  1. Micelle System Based on Molecular Economy Principle for Overcoming Multidrug Resistance and Inhibiting Metastasis.

    Science.gov (United States)

    Qi, Yan; Qin, Xianya; Yang, Conglian; Wu, Tingting; Qiao, Qi; Song, Qingle; Zhang, Zhiping

    2018-03-05

    The high mortality of cancer is mainly attributed to multidrug resistance (MDR) and metastasis. A simple micelle system was constructed here to codeliver doxorubicin (DOX), adjudin (ADD), and nitric oxide (NO) for overcoming MDR and inhibiting metastasis. It was devised based on the "molecular economy" principle as the micelle system was easy to fabricate and exhibited high drug loading efficiency, and importantly, each component of the micelles would exert one or more active functions. DOX acted as the main cell killing agent supplemented with ADD, NO, and d-α-tocopheryl polyethylene glycol 1000 succinate (TPGS). MDR was overcome by synergistic effects of mitochondria inhibition agents, TPGS and ADD. A TPGS-based NO donor can be used as a drug carrier, and it can release NO to enhance drug accumulation and penetration in tumor, resulting in a positive cycle of drug delivery. This DOX-ADD conjugate self-assembly system demonstrated controlled drug release, increased cellular uptake and cytotoxicity, enhanced accumulation at tumor site, and improved in vivo metastasis inhibition of breast cancer. The micelles can fully take advantage of the functions of each component, and they provide a potential strategy for nanomedicine design and clinical cancer treatment.

  2. Molecular architectures based on π-conjugated block copolymers for global quantum computation

    International Nuclear Information System (INIS)

    Mujica Martinez, C A; Arce, J C; Reina, J H; Thorwart, M

    2009-01-01

    We propose a molecular setup for the physical implementation of a barrier global quantum computation scheme based on the electron-doped π-conjugated copolymer architecture of nine blocks PPP-PDA-PPP-PA-(CCH-acene)-PA-PPP-PDA-PPP (where each block is an oligomer). The physical carriers of information are electrons coupled through the Coulomb interaction, and the building block of the computing architecture is composed by three adjacent qubit systems in a quasi-linear arrangement, each of them allowing qubit storage, but with the central qubit exhibiting a third accessible state of electronic energy far away from that of the qubits' transition energy. The third state is reached from one of the computational states by means of an on-resonance coherent laser field, and acts as a barrier mechanism for the direct control of qubit entanglement. Initial estimations of the spontaneous emission decay rates associated to the energy level structure allow us to compute a damping rate of order 10 -7 s, which suggest a not so strong coupling to the environment. Our results offer an all-optical, scalable, proposal for global quantum computing based on semiconducting π-conjugated polymers.

  3. Mathematical biology modules based on modern molecular biology and modern discrete mathematics.

    Science.gov (United States)

    Robeva, Raina; Davies, Robin; Hodge, Terrell; Enyedi, Alexander

    2010-01-01

    We describe an ongoing collaborative curriculum materials development project between Sweet Briar College and Western Michigan University, with support from the National Science Foundation. We present a collection of modules under development that can be used in existing mathematics and biology courses, and we address a critical national need to introduce students to mathematical methods beyond the interface of biology with calculus. Based on ongoing research, and designed to use the project-based-learning approach, the modules highlight applications of modern discrete mathematics and algebraic statistics to pressing problems in molecular biology. For the majority of projects, calculus is not a required prerequisite and, due to the modest amount of mathematical background needed for some of the modules, the materials can be used for an early introduction to mathematical modeling. At the same time, most modules are connected with topics in linear and abstract algebra, algebraic geometry, and probability, and they can be used as meaningful applied introductions into the relevant advanced-level mathematics courses. Open-source software is used to facilitate the relevant computations. As a detailed example, we outline a module that focuses on Boolean models of the lac operon network.

  4. Mathematical Biology Modules Based on Modern Molecular Biology and Modern Discrete Mathematics

    Science.gov (United States)

    Davies, Robin; Hodge, Terrell; Enyedi, Alexander

    2010-01-01

    We describe an ongoing collaborative curriculum materials development project between Sweet Briar College and Western Michigan University, with support from the National Science Foundation. We present a collection of modules under development that can be used in existing mathematics and biology courses, and we address a critical national need to introduce students to mathematical methods beyond the interface of biology with calculus. Based on ongoing research, and designed to use the project-based-learning approach, the modules highlight applications of modern discrete mathematics and algebraic statistics to pressing problems in molecular biology. For the majority of projects, calculus is not a required prerequisite and, due to the modest amount of mathematical background needed for some of the modules, the materials can be used for an early introduction to mathematical modeling. At the same time, most modules are connected with topics in linear and abstract algebra, algebraic geometry, and probability, and they can be used as meaningful applied introductions into the relevant advanced-level mathematics courses. Open-source software is used to facilitate the relevant computations. As a detailed example, we outline a module that focuses on Boolean models of the lac operon network. PMID:20810955

  5. Genetic Divergent of Tomato Lines Based on AFLP Molecular Markers and Relationship with Heterosis

    Directory of Open Access Journals (Sweden)

    M Nabipoor

    2012-10-01

    Full Text Available Tomato as a highly nutritious vegetable crop is widely grown in the world. Hybrid seed is preferably used for tomato production. Identification of superior hybrid combination is one of the most important steps in the hybrid breeding programs. Breeding of high yielding hybrids is expensive and involves testing large numbers of hybrid combinations in multi-environment trials. Successful prediction of heterosis from the genetic similarity of their parents based on molecular markers has been reported in several crops and can be very helpful in hybrid breeding. The present study was carried out to evaluate genetic divergent among tomato lines and to assess the relationship between genetic distance and heterosis among them. Thirty genotypes were examined for DNA polymorphism, using amplified fragment length polymorphisms (AFLPs. A total of 165 polymorphic variants were generated and genetic distances ranged from 0.04 to 0.23. Our result indicated that AFLP markers were successful in identification of polymorphism and genetic distances among tomato lines, but correlation of genetic distance based on AFLPs with mid-parent heterosis of yield, fruit weight, fruit number and fruit durability time was low and not useful for predicting heterosis in tomato genotypes.

  6. [International research trends of pharmacognosy on molecular level --based on analysis of SCI literature].

    Science.gov (United States)

    Zhang, Bin; Li, Hai-Yan; Liu, Xiao-Ting; Tang, Xiao-Li

    2016-02-01

    The techniques and methods of molecular biology have been widely applied in pharmacognosy fields. International development trends of pharmacognosy studies on molecular level were analyzed by bibliometric methods using the SCIE database on Web of Science, the literature distribution, national distribution, agency distribution, periodicals distribution, and hot research topics were described using multivariate statistical analysis and multidimensional scaling analysis method,etc. The number of international pharmacognosy literature on molecular level is increasing year by year. USA, China and Japan have close cooperation, and focus on molecular identification and genetic diversity. Chinese scientists issued high-impact factor journals papers and high citations amount in the international forefront. The international pharmacognosy research on molecular level has developed rapidly. Chinese research has a significant influence.The molecular mechanism of the formation of Dao-di Herbs may become the next hotspot. Copyright© by the Chinese Pharmaceutical Association.

  7. Thermodynamic Stability of Structure H Hydrates Based on the Molecular Properties of Large Guest Molecules

    OpenAIRE

    Kyoichi Tezuka; Tatsuhiko Taguchi; Saman Alavi; Amadeu K. Sum; Ryo Ohmura

    2012-01-01

    This paper report analyses of thermodynamic stability of structure-H clathrate hydrates formed with methane and large guest molecules in terms of their gas phase molecular sizes and molar masses for the selection of a large guest molecule providing better hydrate stability. We investigated the correlation among the gas phase molecular sizes, the molar masses of large molecule guest substances, and the equilibrium pressures. The results suggest that there exists a molecular-size value for the ...

  8. Molecular dynamics

    NARCIS (Netherlands)

    Bergstra, J.A.; Bethke, I.

    2002-01-01

    Molecular dynamics is a model for the structure and meaning of object based programming systems. In molecular dynamics the memory state of a system is modeled as a fluid consisting of a collection of molecules. Each molecule is a collection of atoms with bindings between them. A computation is

  9. Hybrid Imaging Labels: Providing the Link Between Mass Spectrometry-Based Molecular Pathology and Theranostics

    Science.gov (United States)

    Buckle, Tessa; van der Wal, Steffen; van Malderen, Stijn J.M.; Müller, Larissa; Kuil, Joeri; van Unen, Vincent; Peters, Ruud J.B.; van Bemmel, Margaretha E.M.; McDonnell, Liam A.; Velders, Aldrik H.; Koning, Frits; Vanhaeke, Frank; van Leeuwen, Fijs W. B.

    2017-01-01

    Background: Development of theranostic concepts that include inductively coupled plasma mass spectrometry (ICP-MS) and laser ablation ICP-MS (LA-ICP-MS) imaging can be hindered by the lack of a direct comparison to more standardly used methods for in vitro and in vivo evaluation; e.g. fluorescence or nuclear medicine. In this study a bimodal (or rather, hybrid) tracer that contains both a fluorescent dye and a chelate was used to evaluate the existence of a direct link between mass spectrometry (MS) and in vitro and in vivo molecular imaging findings using fluorescence and radioisotopes. At the same time, the hybrid label was used to determine whether the use of a single isotope label would allow for MS-based diagnostics. Methods: A hybrid label that contained both a DTPA chelate (that was coordinated with either 165Ho or 111In) and a Cy5 fluorescent dye was coupled to the chemokine receptor 4 (CXCR4) targeting peptide Ac-TZ14011 (hybrid-Cy5-Ac-TZ4011). This receptor targeting tracer was used to 1) validate the efficacy of (165Ho-based) mass-cytometry in determining the receptor affinity via comparison with fluorescence-based flow cytometry (Cy5), 2) evaluate the microscopic binding pattern of the tracer in tumor cells using both fluorescence confocal imaging (Cy5) and LA-ICP-MS-imaging (165Ho), 3) compare in vivo biodistribution patterns obtained with ICP-MS (165Ho) and radiodetection (111In) after intravenous administration of hybrid-Cy5-Ac-TZ4011 in tumor-bearing mice. Finally, LA-ICP-MS-imaging (165Ho) was linked to fluorescence-based analysis of excised tissue samples (Cy5). Results: Analysis with both mass-cytometry and flow cytometry revealed a similar receptor affinity, respectively 352 ± 141 nM and 245 ± 65 nM (p = 0.08), but with a much lower detection sensitivity for the first modality. In vitro LA-ICP-MS imaging (165Ho) enabled clear discrimination between CXCR4 positive and negative cells, but fluorescence microscopy was required to determine the

  10. Structure-based inference of molecular functions of proteins of unknown function from Berkeley Structural Genomics Center

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sung-Hou; Shin, Dong Hae; Hou, Jingtong; Chandonia, John-Marc; Das, Debanu; Choi, In-Geol; Kim, Rosalind; Kim, Sung-Hou

    2007-09-02

    Advances in sequence genomics have resulted in an accumulation of a huge number of protein sequences derived from genome sequences. However, the functions of a large portion of them cannot be inferred based on the current methods of sequence homology detection to proteins of known functions. Three-dimensional structure can have an important impact in providing inference of molecular function (physical and chemical function) of a protein of unknown function. Structural genomics centers worldwide have been determining many 3-D structures of the proteins of unknown functions, and possible molecular functions of them have been inferred based on their structures. Combined with bioinformatics and enzymatic assay tools, the successful acceleration of the process of protein structure determination through high throughput pipelines enables the rapid functional annotation of a large fraction of hypothetical proteins. We present a brief summary of the process we used at the Berkeley Structural Genomics Center to infer molecular functions of proteins of unknown function.

  11. Practical Application of Aptamer-Based Biosensors in Detection of Low Molecular Weight Pollutants in Water Sources

    Directory of Open Access Journals (Sweden)

    Wei Zhang

    2018-02-01

    Full Text Available Water pollution has become one of the leading causes of human health problems. Low molecular weight pollutants, even at trace concentrations in water sources, have aroused global attention due to their toxicity after long-time exposure. There is an increased demand for appropriate methods to detect these pollutants in aquatic systems. Aptamers, single-stranded DNA or RNA, have high affinity and specificity to each of their target molecule, similar to antigen-antibody interaction. Aptamers can be selected using a method called Systematic Evolution of Ligands by EXponential enrichment (SELEX. Recent years we have witnessed great progress in developing aptamer selection and aptamer-based sensors for low molecular weight pollutants in water sources, such as tap water, seawater, lake water, river water, as well as wastewater and its effluents. This review provides an overview of aptamer-based methods as a novel approach for detecting low molecular weight pollutants in water sources.

  12. Molecular Gastronomy: A Food Fad or an Interface for Science-based Cooking?

    NARCIS (Netherlands)

    Linden, van der E.; McClements, D.J.; Ubbink, J.

    2008-01-01

    A review is given over the field of molecular gastronomy and its relation to science and cooking. We begin with a brief history of the field of molecular gastronomy, the definition of the term itself, and the current controversy surrounding this term. We then highlight the distinction between

  13. Raman spectroscopy-based screening of hepatitis C and associated molecular changes

    Science.gov (United States)

    Bilal, Maria; Bilal, M.; Saleem, M.; Khan, Saranjam; Ullah, Rahat; Fatima, Kiran; Ahmed, M.; Hayat, Abbas; Shahzada, Shaista; Ullah Khan, Ehsan

    2017-09-01

    This study presents the optical screening of hepatitis C and its associated molecular changes in human blood sera using a partial least-squares regression model based on their Raman spectra. In total, 152 samples were tested through enzyme-linked immunosorbent assay for confirmation. This model utilizes minor spectral variations in the Raman spectra of the positive and control groups. Regression coefficients of this model were analyzed with reference to the variations in concentration of associated molecules in these two groups. It was found that trehalose, chitin, ammonia, and cytokines are positively correlated while lipids, beta structures of proteins, and carbohydrate-binding proteins are negatively correlated with hepatitis C. The regression vector yielded by this model is utilized to predict hepatitis C in unknown samples. This model has been evaluated by a cross-validation method, which yielded a correlation coefficient of 0.91. Moreover, 30 unknown samples were screened for hepatitis C infection using this model to test its performance. Sensitivity, specificity, accuracy, and area under the receiver operating characteristic curve from these predictions were found to be 93.3%, 100%, 96.7%, and 1, respectively.

  14. Stearic acid based oleogels: a study on the molecular, thermal and mechanical properties.

    Science.gov (United States)

    Sagiri, S S; Singh, Vinay K; Pal, K; Banerjee, I; Basak, Piyali

    2015-03-01

    Stearic acid and its derivatives have been used as gelators in food and pharmaceutical gel formulations. However, the mechanism pertaining to the stearic acid based gelation has not been deciphered yet. Keeping that in mind, we investigated the role of stearic acid on physic-chemical properties of oleogel. For this purpose, two different oil (sesame oil and soy bean oil) formulations/oleogels were prepared. In depth analysis of gel kinetics, gel microstructure, molecular interactions, thermal and mechanical behaviors of the oleogels were done. The properties of the oleogels were dependent on the type of the vegetable oil used and the concentration of the stearic acid. Avrami analysis of DSC thermograms indicated that heterogeneous nucleation was coupled with the one-dimensional growth of gelator fibers as the key phenomenon in the formation of oleogels. Viscoelastic and pseudoplastic nature of the oleogels was analyzed in-depth by fitting the stress relaxation data in modified Peleg's model and rheological studies, respectively. Textural studies have revealed that the coexistence of hydrogen bond dissipation and formation of new bonds is possible under stress conditions in the physical oleogels. Copyright © 2014 Elsevier B.V. All rights reserved.

  15. Quantification of Salmonella Typhi in water and sediments by molecular-beacon based qPCR.

    Science.gov (United States)

    Rani, Neetika; Vajpayee, Poornima; Bhatti, Saurabh; Singh, Smriti; Shanker, Rishi; Gupta, Kailash Chand

    2014-10-01

    A molecular-beacon based qPCR assay targeting staG gene was designed for specific detection and quantification of S. Typhi and validated against water and sediment samples collected from the river Ganga, Yamuna and their confluence on two days during Mahakumbha mela 2012-2013 (a) 18 December, 2012: before six major religious holy dips (Makar Sankranti, Paush Poornima, Mauni Amavasya, Basant Panchami, Maghi Poornima and Mahashivratri) (b) 10 February, 2013: after the holy dip was taken by over 3,00,00,000 devotees led by ascetics of Hindu sects at Sangam on 'Mauni Amavasya' (the most auspicious day of ritualistic mass bathing). The assay could detect linearly lowest 1 genomic equivalent per qPCR and is highly sensitive and selective for S. Typhi detection in presence of non specific DNA from other bacterial strains including S. Paratyphi A and S. Typhimurium. It has been observed that water and sediment samples exhibit S. Typhi. The mass holy dip by devotees significantly affected the water and sediment quality by enhancing the number of S. Typhi in the study area. The qPCR developed in the study might be helpful in planning the intervention and prevention strategies for control of enteric fever outbreaks in endemic regions. Copyright © 2014 Elsevier Inc. All rights reserved.

  16. Elastic properties of amorphous boron suboxide based solids studied using ab initio molecular dynamics

    International Nuclear Information System (INIS)

    Music, Denis; Schneider, Jochen M

    2008-01-01

    We have studied the correlation between chemical composition, structure, chemical bonding and elastic properties of amorphous B 6 O based solids using ab initio molecular dynamics. These solids are of different chemical compositions, but the elasticity data appear to be a function of density. This is in agreement with previous experimental observations. As the density increases from 1.64 to 2.38 g cm -3 , the elastic modulus increases from 74 to 253 GPa. This may be understood by analyzing the cohesive energy and the chemical bonding of these compounds. The cohesive energy decreases from -7.051 to -7.584 eV/atom in the elastic modulus range studied. On the basis of the electron density distributions, Mulliken analysis and radial distribution functions, icosahedral bonding is the dominating bonding type. C and N promote cross-linking of icosahedra and thus increase the density, while H hinders the cross-linking by forming OH groups. The presence of icosahedral bonding is independent of the density

  17. Synthesis, pharmacological evaluation and molecular docking studies of pyrimidinedione based DPP-4 inhibitors as antidiabetic agents

    Science.gov (United States)

    Jha, Vibhu; Bhadoriya, Kamlendra Singh

    2018-04-01

    Dipeptidyl peptidase-4 (DPP-4) inhibitors are a class of newly developed antidiabetic drugs that bock DPP-4. DPP-4 is responsible for degradation of incretins harmones such as GLP-1 (Glucagon like Peptide) and GIP (Gastric inhibitory polypeptide) that maintain blood-glucose level. Pyrimidinedione based compounds were designed and synthesized for DPP-4 inhibitory activity. These heterocycles were designed by taking Alogliptin as a reference DPP-4 inhibitors and synthesized as N-methylated and N-benzylated pyrimidinediones. These compounds were subjected to DPP-4 assay, five out of nine synthesized compounds have shown in vitro DPP-4 inhibitory activity in significant range. Further, molecular docking studies of these compounds were performed on DPP-4 subunit and compared with natural DPP-4 inhibitors like Flavone, Resveratrol, Quercetin, Diprotin A. Docking studies have led to the conclusion that there are some identical amino acid interactions as Tyr 666 and Tyr 662, seen in both synthesized compounds and natural DPP-4 inhibitors. This study completely gives a good scope for further derivatisation and optimization of synthesized compounds to get clinical candidate as DPP-4 inhibitor for antidiabetic activity.

  18. Molecular phylogeny of Asian Meconopsis based on nuclear ribosomal and chloroplast DNA sequence data.

    Directory of Open Access Journals (Sweden)

    Yu-Cheng Liu

    Full Text Available The taxonomy and phylogeny of Asian Meconopsis (Himalayan blue poppy remain largely unresolved. We used the internal transcribed spacer (ITS region of nuclear ribosomal DNA (nrDNA and the chloroplast DNA (cpDNA trnL-F region for phylogenetic reconstruction of Meconopsis and its close relatives Papaver, Roemeria, and Stylomecon. We identified five main clades, which were well-supported in the gene trees reconstructed with the nrDNA ITS and cpDNA trnL-F sequences. We found that 41 species of Asian Meconopsis did not constitute a monophyletic clade, but formed two solid clades (I and V separated in the phylogenetic tree by three clades (II, III and IV of Papaver and its allies. Clade V includes only four Asian Meconopsis species, with the remaining 90 percent of Asian species included in clade I. In this core Asian Meconopsis clade, five subclades (Ia-Ie were recognized in the nrDNA ITS tree. Three species (Meconopsis discigera, M. pinnatifolia, and M. torquata of subgenus Discogyne were imbedded in subclade Ia, indicating that the present definition of subgenera in Meconopsis should be rejected. These subclades are inconsistent with any series or sections of the present classifications, suggesting that classifications of the genus should be completely revised. Finally, proposals for further revision of the genus Meconopsis were put forward based on molecular, morphological, and biogeographical evidences.

  19. Molecular recognition by synthetic receptors: Application in field-effect transistor based chemosensing.

    Science.gov (United States)

    Iskierko, Zofia; Noworyta, Krzysztof; Sharma, Piyush Sindhu

    2018-03-06

    Molecular recognition, i.e., ability of one molecule to recognize another through weak bonding interactions, is one of the bases of life. It is often implemented to sensing systems of high merits. Preferential recognition of the analyte (guest) by the receptor (host) induces changes in physicochemical properties of the sensing system. These changes are measured by using suitable signal transducers. Because of possibility of miniaturization, fast response, and high sensitivity, field-effect transistors (FETs) are more frequently being used for that purpose. A FET combined with a biological material offers the potential to overcome many challenges approached in sensing. However, low stability of biological materials under measurement conditions is a serious problem. To circumvent this problem, synthetic receptors were integrated with the gate surface of FETs to provide robust performance. In the present critical review, the approach utilized to devise chemosensors integrating synthetic receptors and FET transduction is discussed in detail. The progress in this field was summarized and important outcome was provided. Copyright © 2018 Elsevier B.V. All rights reserved.

  20. Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. I. Homogeneous fluids

    Energy Technology Data Exchange (ETDEWEB)

    Ghobadi, Ahmadreza F.; Elliott, J. Richard, E-mail: elliot1@uakron.edu [Department of Chemical and Biomolecular Engineering, The University of Akron, Akron, Ohio 44325 (United States)

    2013-12-21

    In this work, we aim to develop a version of the Statistical Associating Fluid Theory (SAFT)-γ equation of state (EOS) that is compatible with united-atom force fields, rather than experimental data. We rely on the accuracy of the force fields to provide the relation to experimental data. Although, our objective is a transferable theory of interfacial properties for soft and fused heteronuclear chains, we first clarify the details of the SAFT-γ approach in terms of site-based simulations for homogeneous fluids. We show that a direct comparison of Helmholtz free energy to molecular simulation, in the framework of a third order Weeks-Chandler-Andersen perturbation theory, leads to an EOS that takes force field parameters as input and reproduces simulation results for Vapor-Liquid Equilibria (VLE) calculations. For example, saturated liquid density and vapor pressure of n-alkanes ranging from methane to dodecane deviate from those of the Transferable Potential for Phase Equilibria (TraPPE) force field by about 0.8% and 4%, respectively. Similar agreement between simulation and theory is obtained for critical properties and second virial coefficient. The EOS also reproduces simulation data of mixtures with about 5% deviation in bubble point pressure. Extension to inhomogeneous systems and united-atom site types beyond those used in description of n-alkanes will be addressed in succeeding papers.

  1. Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. I. Homogeneous fluids.

    Science.gov (United States)

    Ghobadi, Ahmadreza F; Elliott, J Richard

    2013-12-21

    In this work, we aim to develop a version of the Statistical Associating Fluid Theory (SAFT)-γ equation of state (EOS) that is compatible with united-atom force fields, rather than experimental data. We rely on the accuracy of the force fields to provide the relation to experimental data. Although, our objective is a transferable theory of interfacial properties for soft and fused heteronuclear chains, we first clarify the details of the SAFT-γ approach in terms of site-based simulations for homogeneous fluids. We show that a direct comparison of Helmholtz free energy to molecular simulation, in the framework of a third order Weeks-Chandler-Andersen perturbation theory, leads to an EOS that takes force field parameters as input and reproduces simulation results for Vapor-Liquid Equilibria (VLE) calculations. For example, saturated liquid density and vapor pressure of n-alkanes ranging from methane to dodecane deviate from those of the Transferable Potential for Phase Equilibria (TraPPE) force field by about 0.8% and 4%, respectively. Similar agreement between simulation and theory is obtained for critical properties and second virial coefficient. The EOS also reproduces simulation data of mixtures with about 5% deviation in bubble point pressure. Extension to inhomogeneous systems and united-atom site types beyond those used in description of n-alkanes will be addressed in succeeding papers.

  2. Geometric filters for protein–ligand complexes based on phenomenological molecular models

    Directory of Open Access Journals (Sweden)

    Sudakov O. O.

    2013-09-01

    Full Text Available Molecular docking is a widely used method of computer-aided drug design capable of accurate prediction of protein-ligand complex conformations. However, scoring functions used to estimate free energy of binding still lack accuracy. Aim. Development of computationally simple and rapid algorithms for ranking ligands based on docking results. Methods. Computational filters utilizing geometry of protein-ligand complex were designed. Efficiency of the filters was verified in a cross-docking study with QXP/Flo software using crystal structures of human serine proteases thrombin (F2 and factor Xa (F10 and two corresponding sets of known selective inhibitors. Results. Evaluation of filtering results in terms of ROC curves with varying filter threshold value has shown their efficiency. However, none of the filters outperformed QXP/Flo built-in scoring function Pi . Nevertheless, usage of the filters with optimized set of thresholds in combination with Pi achieved significant improvement in performance of ligand selection when compared to usage of Pi alone. Conclusions. The proposed geometric filters can be used as a complementary to traditional scoring functions in order to optimize ligand search performance and decrease usage of computational and human resources.

  3. Sensitivity of molecular marker-based CMB models to biomass burning source profiles

    Science.gov (United States)

    Sheesley, Rebecca J.; Schauer, James J.; Zheng, Mei; Wang, Bo

    To assess the contribution of sources to fine particulate organic carbon (OC) at four sites in North Carolina, USA, a molecular marker chemical mass balance model (MM-CMB) was used to quantify seasonal contributions for 2 years. The biomass burning contribution at these sites was found to be 30-50% of the annual OC concentration. In order to provide a better understanding of the uncertainty in MM-CMB model results, a biomass burning profile sensitivity test was performed on the 18 seasonal composites. The results using reconstructed emission profiles based on published profiles compared well, while model results using a single source test profile resulted in biomass burning contributions that were more variable. The biomass burning contribution calculated using an average regional profile of fireplace emissions from five southeastern tree species also compared well with an average profile of open burning of pine-dominated forest from Georgia. The standard deviation of the results using different source profiles was a little over 30% of the annual average biomass contributions. Because the biomass burning contribution accounted for 30-50% of the OC at these sites, the choice of profile also impacted the motor vehicle source attribution due to the common emission of elemental carbon and polycyclic aromatic hydrocarbons. The total mobile organic carbon contribution was less effected by the biomass burning profile than the relative contributions from gasoline and diesel engines.

  4. Enzyme activity assay of glycoprotein enzymes based on a boronate affinity molecularly imprinted 96-well microplate.

    Science.gov (United States)

    Bi, Xiaodong; Liu, Zhen

    2014-12-16

    Enzyme activity assay is an important method in clinical diagnostics. However, conventional enzyme activity assay suffers from apparent interference from the sample matrix. Herein, we present a new format of enzyme activity assay that can effectively eliminate the effects of the sample matrix. The key is a 96-well microplate modified with molecularly imprinted polymer (MIP) prepared according to a newly proposed method called boronate affinity-based oriented surface imprinting. Alkaline phosphatase (ALP), a glycoprotein enzyme that has been routinely used as an indicator for several diseases in clinical tests, was taken as a representative target enzyme. The prepared MIP exhibited strong affinity toward the template enzyme (with a dissociation constant of 10(-10) M) as well as superb tolerance for interference. Thus, the enzyme molecules in a complicated sample matrix could be specifically captured and cleaned up for enzyme activity assay, which eliminated the interference from the sample matrix. On the other hand, because the boronate affinity MIP could well retain the enzymatic activity of glycoprotein enzymes, the enzyme captured by the MIP was directly used for activity assay. Thus, additional assay time and possible enzyme or activity loss due to an enzyme release step required by other methods were avoided. Assay of ALP in human serum was successfully demonstrated, suggesting a promising prospect of the proposed method in real-world applications.

  5. Enzymatic logic calculation systems based on solid-state electrochemiluminescence and molecularly imprinted polymer film electrodes.

    Science.gov (United States)

    Lian, Wenjing; Liang, Jiying; Shen, Li; Jin, Yue; Liu, Hongyun

    2018-02-15

    The molecularly imprinted polymer (MIP) films were electropolymerized on the surface of Au electrodes with luminol and pyrrole (PY) as the two monomers and ampicillin (AM) as the template molecule. The electrochemiluminescence (ECL) intensity peak of polyluminol (PL) of the AM-free MIP films at 0.7V vs Ag/AgCl could be greatly enhanced by AM rebinding. In addition, the ECL signals of the MIP films could also be enhanced by the addition of glucose oxidase (GOD)/glucose and/or ferrocenedicarboxylic acid (Fc(COOH) 2 ) in the testing solution. Moreover, Fc(COOH) 2 exhibited cyclic voltammetric (CV) response at the AM-free MIP film electrodes. Based on these results, a binary 3-input/6-output biomolecular logic gate system was established with AM, GOD and Fc(COOH) 2 as inputs and the ECL responses at different levels and CV signal as outputs. Some functional non-Boolean logic devices such as an encoder, a decoder and a demultiplexer were also constructed on the same platform. Particularly, on the basis of the same system, a ternary AND logic gate was established. The present work combined MIP film electrodes, the solid-state ECL, and the enzymatic reaction together, and various types of biomolecular logic circuits and devices were developed, which opened a novel avenue to construct more complicated bio-logic gate systems. Copyright © 2017 Elsevier B.V. All rights reserved.

  6. Molecular Counting with Localization Microscopy: A Bayesian Estimate Based on Fluorophore Statistics.

    Science.gov (United States)

    Nino, Daniel; Rafiei, Nafiseh; Wang, Yong; Zilman, Anton; Milstein, Joshua N

    2017-05-09

    Superresolved localization microscopy has the potential to serve as an accurate, single-cell technique for counting the abundance of intracellular molecules. However, the stochastic blinking of single fluorophores can introduce large uncertainties into the final count. Here we provide a theoretical foundation for applying superresolved localization microscopy to the problem of molecular counting based on the distribution of blinking events from a single fluorophore. We also show that by redundantly tagging single molecules with multiple, blinking fluorophores, the accuracy of the technique can be enhanced by harnessing the central limit theorem. The coefficient of variation then, for the number of molecules M estimated from a given number of blinks B, scales like ∼1/N l , where N l is the mean number of labels on a target. As an example, we apply our theory to the challenging problem of quantifying the cell-to-cell variability of plasmid copy number in bacteria. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  7. Microbial diversity in Tunisian geothermal springs as detected by molecular and culture-based approaches.

    Science.gov (United States)

    Sayeh, Raja; Birrien, Jean Louis; Alain, Karine; Barbier, Georges; Hamdi, Mokhtar; Prieur, Daniel

    2010-11-01

    Prokaryotic diversities of 12 geothermal hot springs located in Northern, Central and Southern Tunisia were investigated by culture-based and molecular approaches. Enrichment cultures for both aerobic and anaerobic microorganisms were successfully obtained at temperatures ranging from 50 to 75°C. Fourteen strains including four novel species were cultivated and assigned to the phyla Firmicutes (9), Thermotogae (2), Betaproteobacteria (1), Synergistetes (1) and Bacteroidetes (1). Archaeal or universal oligonucleotide primer sets were used to generate 16S rRNA gene libraries. Representative groups included Proteobacteria, Firmicutes, Deinococcus-Thermus, Thermotogae, Synergistetes, Bacteroidetes, Aquificae, Chloroflexi, candidate division OP9 in addition to other yet unclassified strains. The archaeal library showed a low diversity of clone sequences belonging to the phyla Euryarchaeota and Crenarchaeota. Furthermore, we confirmed the occurrence of sulfate reducers and methanogens by amplification and sequencing of dissimilatory sulfite reductase (dsrAB) and methyl coenzyme M reductase α-subunit (mcrA) genes. Altogether, we discuss the diverse prokaryotic communities arising from the 12 geothermal hot springs studied and relate these findings to the physico-chemical features of the hot springs.

  8. Molecular Typing of Turkish Apple Chlorotic Leaf Spot Virus Isolates Based on Partial Coat Protein Gene

    Directory of Open Access Journals (Sweden)

    C. Ulubas Serce

    2006-08-01

    Full Text Available Apple chlorotic leaf spot virus (ACLSV isolates from various hosts and geographic locations in Turkey were molecularly characterized by RFLP, nucleotide sequence analysis and the construction of a phylogenetic tree including ACLSV isolates from GenBank. Based on nucleotide sequence alignment and the phylogenetic tree, we proposed a classification of ACLSV isolates in which isolates were divided into three major groups. The first group contained mainly Far-Eastern isolates, the second group the Hungarian (eastern-European ACLSV isolates, and the third group, which contained isolates of variable characteristics, was again divided into two subgroups, subgroup I containing mixed European isolates, and subgroup II containing central European isolates. Three representative Turkish ACLSV isolates belonged to the third group; of these, one was from the mixed European cluster (subgroup I and two from the central European cluster (subgroup II. The nucleotide sequence divergence and geographic origin of the ACLSV isolates were correlated, which indicated the possible extraction of the Turkish isolates.

  9. Molecular mechanisms of biofilm-based antibiotic resistance and tolerance in pathogenic bacteria.

    Science.gov (United States)

    Hall, Clayton W; Mah, Thien-Fah

    2017-05-01

    Biofilms are surface-attached groups of microbial cells encased in an extracellular matrix that are significantly less susceptible to antimicrobial agents than non-adherent, planktonic cells. Biofilm-based infections are, as a result, extremely difficult to cure. A wide range of molecular mechanisms contribute to the high degree of recalcitrance that is characteristic of biofilm communities. These mechanisms include, among others, interaction of antimicrobials with biofilm matrix components, reduced growth rates and the various actions of specific genetic determinants of antibiotic resistance and tolerance. Alone, each of these mechanisms only partially accounts for the increased antimicrobial recalcitrance observed in biofilms. Acting in concert, however, these defences help to ensure the survival of biofilm cells in the face of even the most aggressive antimicrobial treatment regimens. This review summarises both historical and recent scientific data in support of the known biofilm resistance and tolerance mechanisms. Additionally, suggestions for future work in the field are provided. © FEMS 2017. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  10. A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic Lipids.

    Science.gov (United States)

    Chu, Huiying; Peng, Xiangda; Li, Yan; Zhang, Yuebin; Li, Guohui

    2017-12-31

    In all of the classical force fields, electrostatic interaction is simply treated and explicit electronic polarizability is neglected. The condensed-phase polarization, relative to the gas-phase charge distributions, is commonly accounted for in an average way by increasing the atomic charges, which remain fixed throughout simulations. Based on the lipid polarizable force field DMPC and following the same framework as Atomic Multipole Optimized Energetics for BiomoleculAr (AMOEBA) simulation, the present effort expands the force field to new anionic lipid models, in which the new lipids contain DMPG and POPS. The parameters are compatible with the AMOEBA force field, which includes water, ions, proteins, etc. The charge distribution of each atom is represented by the permanent atomic monopole, dipole and quadrupole moments, which are derived from the ab initio gas phase calculations. Many-body polarization including the inter- and intramolecular polarization is modeled in a consistent manner with distributed atomic polarizabilities. Molecular dynamics simulations of the two aqueous DMPG and POPS membrane bilayer systems, consisting of 72 lipids with water molecules, were then carried out to validate the force field parameters. Membrane width, area per lipid, volume per lipid, deuterium order parameters, electron density profile, electrostatic potential difference between the center of the bilayer and water are all calculated, and compared with limited experimental data.

  11. An Evaluation of Neutron Energy Spectrum Effects in Iron Based on Molecular Dynamics Displacement Cascade Simulations

    International Nuclear Information System (INIS)

    Greenwood, L.R.; Stoller, R.E.

    1998-01-01

    The results of molecular dynamics (MD) displacement cascade simulations in bcc iron have been used to obtain effective cross sections for two measures of primary damage production: (1) the number of surviving point defects expressed as a fraction of the displacements calculated using the standard secondary displacement model of Norgett, Robinson, and Torrens (NRT), and (2) the fraction of the surviving interstitials contained in clusters that formed during the cascade event. Primary knockon atom spectra for iron obtained from the SPECTER code have been used to weight these MD-based damage production cross sections in order to obtain spectrally-averaged values for several locations in commercial fission reactors and materials test reactors. An evaluation of these results indicates that neutron energy spectrum differences between the various enviromnents do not lead to significant differences between the average primary damage formation parameters. In particular, the defect production cross sections obtained for PWR and BWR neutron spectra were not significantly different. The variation of the defect production cross sections as a function of depth into the reactor pressure vessel wall is used as a sample application of the cross sections. A slight difference between the attenuation behavior of the PWR and BWR was noted; this difference could be explained by a subtle difference in the energy dependence of the neutron spectra. Overall, the simulations support the continued use of dpa as a damage correlation parameter

  12. TAXONOMY AND GENETIC RELATIONSHIPS OF PANGASIIDAE, ASIAN CATFISHES, BASED ON MORPHOLOGICAL AND MOLECULAR ANALYSES

    Directory of Open Access Journals (Sweden)

    Rudhy Gustiano

    2007-12-01

    Full Text Available Pangasiids are economically important riverine catfishes generally residing in freshwater from the Indian subcontinent to the Indonesian Archipelago. The systematics of this family are still poorly known. Consequently, lack of such basic information impedes the understanding of the biology of the Pangasiids and the study of their aquaculture potential as well as improvement of seed production and growth performance. The objectives of the present study are to clarify phylogeny of this family based on a biometric analysis and molecular evidence using 12S ribosomal mtDNA on the total of 1070 specimens. The study revealed that 28 species are recognised as valid in Pangasiidae. Four genera are also recognized as Helicophagus Bleeker 1858, Pangasianodon Chevey 1930, Pteropangasius Fowler 1937, and Pangasius Valenciennes 1840 instead of two as reported by previous workers. The phylogenetic analysis demonstrated the recognised genera, and genetic relationships among taxa. Overall, trees from the different analyses show similar topologies and confirm the hypothesis derived from geological history, palaeontology, and similar models in other taxa of fishes from the same area. The oldest genus may already have existed when the Asian mainland was still connected to the islands in the southern part about 20 million years ago.

  13. Molecularly imprinted polymers based biomimetic sensors for mosapride citrate detection in biological fluids.

    Science.gov (United States)

    El Nashar, Rasha Mohamed; Abdel Ghani, Nour T; El Gohary, Nesrine A; Barhoum, A; Madbouly, Adel

    2017-07-01

    Computational modeling was applied to study the intermolecular interactions in the pre-polymerization mixture and find a suitable functional monomer to use in the design of a new molecularly imprinted polymer (MIP) for mosapride citrate which is considerably a large molecule (as the citrate ion is also included in calculations as it has centers that can take part in interaction with monomer via hydrogen bonding). Based on these calculations, methacyrlic acid (MAA) was selected as a suitable functional monomer. Mosapride citrate selective MIP and a non-imprinted polymer (NIP) were synthesized and characterized using FTIR, TGA and SEM and then incorporated in carbon paste electrodes (CPEs). The designed modified sensor revealed linear responses in the ranges of 1×10 -4 -8×10 -7 and 8×10 -7 -8×10 -8 molL -1 with a limit of detection (LOD) of 2.6×10 -8 molL -1 . The results of the sensor exhibited high selectivity over interfering species and could be applied for the determination of mosapride citrate in pure solutions, pharmaceutical preparations, urine and human serum samples. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Extrudable polymer-polymer composites based on ultra-high molecular weight polyethylene

    Science.gov (United States)

    Panin, S. V.; Kornienko, L. A.; Alexenko, V. O.; Buslovich, D. G.; Dontsov, Yu. V.

    2017-12-01

    Mechanical and tribotechnical characteristics of polymer-polymeric composites of UHMWPE are studied with the aim of developing extrudable, wear-resistant, self-lubricant polymer mixtures for Additive Manufacturing (AM). The motivation of the study is their further application as feedstocks for 3D printing. Blends of UHMWPE with graft- and block copolymers of low-density polyethylene (HDPE-g-VTMS, HDPE-g-SMA, HDPE-b-EVA), polypropylene (PP), block copolymers of polypropylene and polyamide with linear low density polyethylene (PP-b-LLDPE, PA-b-LLDPE), as well as cross-linked polyethylene (PEX-b), are examined. The choice of compatible polymer components for an ultra- high molecular weight matrix for increasing processability (extrudability) is motivated by the search for commercially available and efficient additives aimed at developing wear-resistant extrudable polymer composites for additive manufacturing. The extrudability, mechanical properties and wear resistance of UHMWPE-based polymer-polymeric composites under sliding friction with different velocities and loads are studied.

  15. Molecular phylogenetic analysis of Indonesia Solanaceae based on DNA sequences of internal transcribed spacer region

    Science.gov (United States)

    Hidayat, Topik; Priyandoko, Didik; Islami, Dina Karina; Wardiny, Putri Yunitha

    2016-02-01

    Solanaceae is one of largest family in Angiosperm group with highly diverse in morphological character. In Indonesia, this group of plant is very popular due to its usefulness as food, ornamental and medicinal plants. However, investigation on phylogenetic relationship among the member of this family in Indonesia remains less attention. The purpose of this study was to evaluate the phylogenetics relationship of the family especially distributed in Indonesia. DNA sequences of Internal Transcribed Spacer (ITS) region of 19 species of Solanaceae and three species of outgroup, which belongs to family Convolvulaceae, Apocynaceae, and Plantaginaceae, were isolated, amplified, and sequenced. Phylogenetic tree analysis based on parsimony method was conducted with using data derived from the ITS-1, 5.8S, and ITS-2, separately, and the combination of all. Results indicated that the phylogenetic tree derived from the combined data established better pattern of relationship than separate data. Thus, three major groups were revealed. Group 1 consists of tribe Datureae, Cestreae, and Petunieae, whereas group 2 is member of tribe Physaleae. Group 3 belongs to tribe Solaneae. The use of the ITS region as a molecular markers, in general, support the global Solanaceae relationship that has been previously reported.

  16. Reappraising hyalinizing clear cell carcinoma: A population-based study with molecular confirmation.

    Science.gov (United States)

    Hernandez-Prera, Juan C; Kwan, Ricky; Tripodi, Joseph; Chiosea, Simion; Cordon-Cardo, Carlos; Najfeld, Vesna; Demicco, Elizabeth G

    2017-03-01

    Hyalinizing clear cell carcinoma (HCCC) is a rare malignancy, characterized by EWSR1-ATF1 gene fusion, whose behavior is poorly understood, as it was for many years considered a diagnosis of exclusion. All available salivary gland carcinomas (n = 594) from our institution were reviewed. Diagnosis of HCCC was confirmed by fluorescence in situ hybridization (FISH) for EWSR1. Literature review was performed. We found 15 patients with HCCCs (10 women, 5 men), 13 with EWSR1 rearrangement. Median age at diagnosis was 57 years (range, 31-87 years). Oral cavity (n = 9) and base of tongue (n = 4) were the most frequent primary sites. Combining our cases with those identified in literature review, the 10-year risk of local recurrence and locoregional nodal metastasis were 49% and 15%, respectively. Molecularly confirmed HCCC accounted for 2.5% of salivary gland malignancies at our institution. HCCCs are indolent tumors with a propensity for locoregional recurrence. © 2016 Wiley Periodicals, Inc. Head Neck 39: 503-511, 2017. © 2016 Wiley Periodicals, Inc.

  17. Synthesis, anticancer activity and molecular docking study of Schiff base complexes containing thiazole moiety

    Directory of Open Access Journals (Sweden)

    Mokhles M. Abd-Elzaher

    2016-03-01

    Full Text Available A Schiff base ligand 1 was prepared from condensation of salicyaldehyde with 2-amino-4-phenyl-5-methyl thiazole. The ligand forms complexes with CoII, NiII, CuII, and ZnII in good yield. The synthesized compounds were characterized by elemental analysis, magnetic susceptibility, molar conductance, infrared spectra, 1H and 13C NMR, mass, electronic absorption and ESR spectroscopy. The anticancer activity of the synthesized compounds was studied against different human tumor cell lines: breast cancer MCF-7, liver cancer HepG2, lung carcinoma A549 and colorectal cancer HCT116 in comparison with the activity of doxorubicin as a reference drug. The study showed that ZnII complex showed potent inhibition against human TRK in the four cell lines (HepG2, MCF7, A549, HCT116 by the ratio 80, 70, 61 and 64% respectively as compared to the inhibition in the untreated cells. Moreover, the molecular docking into TRK (PDB: 1t46 was done for the optimization of the aforementioned compounds as potential TRK inhibitors.

  18. Identification of molecular performance from oil palm clones based on SSR markers

    Science.gov (United States)

    Putri, Lollie Agustina P.; Basyuni, M.; Bayu, Eva S.; Arvita, D.; Arifiyanto, D.; Syahputra, I.

    2018-03-01

    In Indonesia, the oil palms are an important economic crop, producing food and raw materials for the food, confectionary, cosmetics and oleo-chemical industrial demands of oil palm products. Clonal oil palm offers the potential for greater productivity because it is possible to establish uniform tree stands comprising identical copies (clones) of a limited number of highly productive oil palms. Unfortunately, tissue culture sometimes accentuates the expression of detects in oil palm, particularly when embryogenesis is induced in particullar callus for prolonged periods. This research is conducted by taking individual tree sample of clone germplasm two years old. The purpose of this research is to molecular performance analysis of some oil palm clones based on SSR markers. A total of 30 trees oil palm clones were used for analysis. In this experiment, the DNA profile diversity was assessed using five loci of oil palm’s specific SSR markers. The results of the experiment indicated out of 3 SSR markers (FR-0779, FR-3663 and FR-0782) showed monomorphic of PCR product and 2 SSR markers (FR-0783 and FR- 3745) showed polymorphic of PCR product. There are 10 total number of PCR product. These preliminary results demonstrated SSR marker can be used to evaluate genetic relatedness among trees of oil palm clones.

  19. Co-pyrolysis mechanism of seaweed polysaccharides and cellulose based on macroscopic experiments and molecular simulations.

    Science.gov (United States)

    Wang, Shuang; Xia, Zhen; Hu, Yamin; He, Zhixia; Uzoejinwa, Benjamin Bernard; Wang, Qian; Cao, Bin; Xu, Shanna

    2017-03-01

    Co-pyrolysis conversion of seaweed (Enteromorpha clathrat and Sargassum fusiforme) polysaccharides and cellulose has been investigated. From the Py-GC/MS results, Enteromorpha clathrata (EN) polysaccharides pyrolysis mainly forms furans; while the products of Sargassum fusiforme (SA) polysaccharides pyrolysis are mainly acid esters. The formation mechanisms of H 2 O, CO 2 , and SO 2 during the pyrolysis of seaweed polysaccharides were analyzed using the thermogravimetric-mass spectrometry. Meanwhile the pyrolysis of seaweed polysaccharide based on the Amber and the ReaxFF force fields, has also been proposed and simulated respectively. The simulation results coincided with the experimental results. During the fast pyrolysis, strong synergistic effects among cellulose and seaweed polysaccharide molecules have been simulated. By comparing the experimental and simulation value, it has been found that co-pyrolysis could increase the number of molecular fragments, increase the pyrolysis conversion rate, and increase gas production rate at the middle temperature range. Copyright © 2016 Elsevier Ltd. All rights reserved.

  20. Experiencias docentes y su proyección en la identidad profesional: el caso de las maestras de Santa Marta y su entorno

    Directory of Open Access Journals (Sweden)

    María Concepción Domínguez Garrido

    2017-01-01

    Full Text Available Este artículo presenta los resultados de una investigación llevada a cabo en Santa Marta y el corregimiento de Juan y Medio-Riohacha (Colombia con un grupo de maestras afrodescendientes. El principal objetivo fue identificar las experiencias formativas que han marcado su estilo docente y las ha llevado a compartir una línea de desarrollo profesional, apoyada en el discurso narrativo y de implicación para dar respuesta a nuevos modelos de investigación y desarrollo profesional. A través de cuestionarios y entrevistas se recogieron las narrativas de 10 maestras, quienes respondieron a preguntas sobre sus experiencias formativas más significativas, teniendo en cuenta aspectos como: dónde, cuándo, por qué, para qué, con quién, qué, cómo, y sobre el impacto que ha tenido la experiencia docente en su desarrollo profesional. Se ha utilizado la metodología narrativa dado que el profesorado descubre en la identificación y análisis de las experiencias profesionales más innovadoras y relevantes que han vivido, las bases para aprender de su profesión y tomar decisiones para mejorar su identidad con ella. Los hallazgos derivados de esta investigación explicitan un camino de afianzamiento del pensamiento y actuaciones formativas, de las maestras implicadas, concretadas en: contextos escolares y familiares, finalidades para alcanzar el desarrollo profesional, desempeños en la práctica docente, escenarios de pluralidad y de encuentros de las culturas, así como en tiempos y cronología vivida.

  1. Educación, Experiencia e Ingresos en el Sector Informal en Colombia

    Directory of Open Access Journals (Sweden)

    Augusto Peñaranda Sanjuán

    2004-06-01

    proporciones.

    En Colombia, Tenjo (1993, se estimó la rentabilidad de la educación para el período 1976-1989, y se encontró una disminución importante en los retornos a la inversión en educación tanto para hombres como para mujeres, aunque los retornos para mujeres fueron más altos. Sin embargo,uno de los aportes diferenciales del presente trabajo es tener en cuenta la variable antigüedad laboral, la variable de migración, y la diferenciación por sexos que se incluyen en el modelo. Los módulos de información de informalidad, obtenidos en las encuestas del DANE, desafortunadamente no permiten realizar discriminación del sector público o privado de la educación, como hubiéramos querido.

    La importancia del Sector Informal en Colombia, es el hecho de ser un sector que involucra un alto porcentaje (57% de la población. Este porcentaje varía entre un (50% en Bogotá, hasta un 76% en Cúcuta, en 1998, según los resultados obtenidos.

    De acuerdo con lo anterior, hemos querido mostrar los resultados de nuestro trabajo dentro del contexto práctico de la composición evolutiva del sector informal para los años 1988 y 1998. Para esto, con la base de datos obtenida, se determinaron las características del sector informal de acuerdo con las ciudades estudiadas, género, sector de la economía, educación etc.

    Por otra parte, consideramos de interés comparar los resultados objeto de nuestro trabajo para el sector informal con los resultados obtenidos para el sector formal, en los mismos años, para lo cual se corrieron las mismas regresiones, y se presenta un cuadro comparativo de las funciones de ingreso del sector formal e informal para los años en estudio. El trabajo se inicia analizando algunos aspectos de interrelación entre la educación, experiencia y los ingresos. Se presentan los modelos teóricos para estimar la rentabilidad de la educación tanto en el sector formal como en el sector informal, las funciones de ingresos a utilizar y

  2. Fluorescence- and capillary electrophoresis (CE)-based SSR DNA fingerprinting and a molecular identity database for the Louisiana sugarcane industry

    Science.gov (United States)

    A database of Louisiana sugarcane molecular identity has been constructed and is being updated annually using FAM or HEX or NED fluorescence- and capillary electrophoresis (CE)-based microsatellite (SSR) fingerprinting information. The fingerprints are PCR-amplified from leaf DNA samples of current ...

  3. Facilitating Students' Interaction with Real Gas Properties Using a Discovery-Based Approach and Molecular Dynamics Simulations

    Science.gov (United States)

    Sweet, Chelsea; Akinfenwa, Oyewumi; Foley, Jonathan J., IV

    2018-01-01

    We present an interactive discovery-based approach to studying the properties of real gases using simple, yet realistic, molecular dynamics software. Use of this approach opens up a variety of opportunities for students to interact with the behaviors and underlying theories of real gases. Students can visualize gas behavior under a variety of…

  4. From electrochemical biosensors to biomimetic sensors based on molecularly imprinted polymers in environmental determination of heavy metals

    Science.gov (United States)

    Malitesta, Cosimino; Di Masi, Sabrina; Mazzotta, Elisabetta

    2017-07-01

    Recent work relevant to heavy metal determination by inhibition-enzyme electrochemical biosensors and by selected biomimetic sensors based on molecularly imprinted polymers has been reviewed. General features and peculiar aspects have been evidenced. The replace of biological component by artificial receptors promises higher selectivity and stability, while biosensors keep their capability of producing an integrated response directly related to toxicity of the samples.

  5. Releyendo Frankfurt: la Experiencia Estética en Adorno

    Directory of Open Access Journals (Sweden)

    Stra, Sebastián Matías

    2013-01-01

    Full Text Available [es]Intentaremos en este trabajo explorar la noción de Experiencia Estética en la obra de Theodor Adorno, entendiéndola como una compleja mediación conceptual que nos puede permitir dar cuenta de las oscuras configuraciones de la relación entre arte, cultura y conocimiento en la producción del pensador de Frankfurt. En este marco, cruzaremos las reflexiones estéticas adornianas con lecturas más cercanas a nuestro campo disciplinar, como la noción de Industria Cultural y la interpretación del mito y su derivación en la conformación de la racionalidad moderna. [en] In this work, we will try to explore the notion of Aesthetic Experience in Theodor Adorno`s work, understanding it as a complex conceptual mediation that can allow us getting in the dark settings of the relationship between art, culture and knowledge in the production of Frankfurt`s thinker. Like this, we are going to cross adornians aesthetic reflections with readings that are going to be closer to our disciplinary field, as the notion of cultural industry and the interpretation of myth and its derivation in the configuration of modern rationality.

  6. El EEES: una experiencia piloto en la uex

    Directory of Open Access Journals (Sweden)

    Guerrero, M.M.

    2006-01-01

    Full Text Available El proceso de Convergencia Europea en la Educación superior y la creciente importancia que en los últimos años está teniendo la evaluación de la calidad de la docencia suponen nuevas exigencias en nuestra planificación docente. Los cambios que todo este proceso implicarán serán importantes y numerosos, y para llevarlos a buen término es necesario que vengan acompañados por otros de índole metodológica que potencien el objetivo último de mejora de la calidad de la enseñanza universitaria. Ante esta situación y en nuestra parcela de los Métodos Cuantitativos, nos hemos planteado llevar a cabo “experiencias pilotos” en asignaturas como Estadística e Introducción a la Econometría y Matemáticas, dentro de la convocatoria de acciones para la adaptación de la UEX al EEES, que nos sirvan de referencia para el futuro próximo. En este trabajo presentamos los resultados obtenidos en el curso 2005/2006, en cuanto al trabajo del alumno, el nuestro como profesores, y las conclusiones a las que hemos llegado.

  7. Teleodontología: Conceptos, experiencias y proyecciones

    Directory of Open Access Journals (Sweden)

    Ricardo Cartes-Velásquez

    Full Text Available Los avances tecnológicos han influenciado la práctica sanitaria de forma radical, teniendo en las últimas décadas especial importancia las “Tecnologías de la Información y Comunicación”, que facilitaron el surgimiento de una nueva modalidad: “la atención a distancia”, generalmente llamada telemedicina y que en nuestro caso ha tenido un desarrollo más reciente en la teleodontología. Nuestro objetivo es hacer una revisión de los conceptos, historia, campos de aplicación y experiencias documentadas alrededor del mundo, consideraciones legales, así como plantear algunas aplicaciones y proyecciones futuras de la teleodontología. En general encontramos un positivo, aunque escaso, desarrollo de la teleodontología bajo sus diversas modalidades, que ha aumentado en los últimos años, superando cuestionamientos clínicos y legales iniciales. El mejoramiento y aparición de nuevas tecnologías, y una actitud creativa por parte de los dentistas se perfilan como los principales sustratos para la expansión de esta práctica

  8. Derechos humanos y movimientos sociales: experiencia participativa en la universidad

    Directory of Open Access Journals (Sweden)

    Pablo Álvarez Domínguez

    2011-01-01

    Full Text Available Este artículo recoge una serie de una serie de reflexiones teóricas y prácticas, relacionadas con la necesidad de aprender en una sociedad globalizada sobre Derechos Humanos. Reto que ha de ir ligado a un compromiso de acción que debe desarrollarse en cualquiera de las esferas sociales (movimientos, asociaciones, ONG's, etc. que tenemos a nuestro alcance. Asumimos que en el contexto del proceso de enseñanza y aprendizaje en el contexto universitario, el tema de los Derechos Humanos es una asignatura pendiente a la que ha de dar respuesta la Universidad como institución al servicio de la sociedad y promotora del desarrollo de la justicia social. La enseñanza y el aprendizaje de estos derechos no consiste sólo en darlos a conocer, sino en asimilarlos, asumirlos e integrarlos en el proceso formativo personal, posibilitando que las personas sientan responsabilidad por su desarrollo. Para fomentar la participación social es importante motivarlas desde las emociones, para que sean capaces de implicarse en las circunstancias políticas, sociales y culturales de la sociedad civil. En este trabajo, y con el fin de fundamentar empíricamente nuestro planteamiento, describimos el desarrollo de una experiencia universitaria de participación socioeducativa que nos permite valorar el papel de los movimientos sociales en nuestro actual contexto sociocultural.

  9. Crisis e intercooperación. La experiencia uruguaya

    Directory of Open Access Journals (Sweden)

    Siegbert Rippe

    2010-12-01

    Full Text Available La presente colaboración, cuya temática central es exponer la forma, modo y oportunidad en que eventual o potencialmente operó la intercooperación como medio instrumental utilizado para respaldar —y superar en su caso— el impacto de la crisis económica mundial en el espacio geopolítico de la República Oriental del Uruguay, plantea los efectos y secuelas de dicha crisis en dicho país observándose, no obstante, la absoluta relatividad de aquel impacto en ese espacio y en la realidad cooperativa, la práctica inexistencia de casos específicos o constatables de intercooperación, en tanto no fueran estrictamente necesarios a aquella finalidad, las positivas previsiones legales contenidas en la nueva, reciente normativa cooperativa, en relación a la promoción de la intercooperación e integración cooperativas, algunas interesantes experiencias de desarrollo de cooperativas en el crítico período considerado (2008-2009, todo la cual se cierra con algunas consideraciones a modo de conclusión relacionadas con la aptitud de la intercooperación y de la integración como medios —y como fines— para el progreso del cooperativismo en lo económico y en lo social.Recibido: 20.05.10Aceptado: 28.06.10

  10. Referéndum en Costa Rica: la primera experiencia

    Directory of Open Access Journals (Sweden)

    Max Alberto Esquivel Faerron

    2008-07-01

    Full Text Available El artículo aborda los distintos mecanismos de democracia directa regulados en el ordenamiento jurídico costarricense, profundizando en el instituto del referéndum. Se centra en analizar, con apoyo en datos estadísticos, la primera experiencia de la aplicación del referéndum en Costa Rica, relativo a la aprobación del Tratado de Libre Comercio entre República Dominicana, Centroamérica y Estados Unidos. Como parte de este estudio, el autor desarrolla, desde el punto de vista doctrinario y de derecho comparado, temas medulares del referéndum que fueron motivo de amplia discusión, tales como: el carácter excepcional de este instituto -contra poniéndolo con el listado de las solicitudes de recolección de firmas presentadas ante el Tribunal-, la fiscalización del proceso, la posición del Poder Ejecutivo a favor de una de las tesis en contienda, el financiamiento de las campañas propagandísticas, la información ciudadana sobre el tema de la consulta y la participación de los medios de comunicación.

  11. BASES MOLECULARES DA ABSORÇÃO DO FERRO

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    A. A. MACHADO

    2009-03-01

    Full Text Available

    O ferro é um elemento essencial a todos os organismos vivos e alterações em sua homeostase resultam em quadro de deficiência ou acúmulo, ambos com alta prevalência e relevância clínica. A última década foi marcada pela geração de conhecimentos importantes, que estão contribuindo para a elucidação dos mecanismos moleculares da homeostase do ferro. Foram identificadas proteínas, envolvidas na absorção intestinal do ferro não-heme, e progressos significativos foram feitos no entendimento da regulação da absorção intestinal do ferro, sendo identificadas várias moléculas candidatas. As bases moleculares da homeostase do ferro ainda não foram totalmente elucidadas, porém as informações já existentes sugerem que, em condições fisiológicas, a absorção, o transporte e o armazenamento sejam feitos por moléculas altamente especializadas e, em especial, a absorção, com mecanismos saturáveis em baixa concentração. No entanto, a absorção pode ocorrer por vias menos sujeitas ao controle, dependendo da sobrecarga e da natureza química do composto utilizado. Estas informações advogam a favor de uma revisão nas estratégias de combate à anemia ferropriva. PALAVRAS-CHAVE: Absorção do ferro; DMT-1; hepahestina; ceruloplasmina; ferroportina; hepcidina.

  12. Mass spectrometry-based serum proteome pattern analysis in molecular diagnostics of early stage breast cancer

    Directory of Open Access Journals (Sweden)

    Stobiecki Maciej

    2009-07-01

    Full Text Available Abstract Background Mass spectrometric analysis of the blood proteome is an emerging method of clinical proteomics. The approach exploiting multi-protein/peptide sets (fingerprints detected by mass spectrometry that reflect overall features of a specimen's proteome, termed proteome pattern analysis, have been already shown in several studies to have applicability in cancer diagnostics. We aimed to identify serum proteome patterns specific for early stage breast cancer patients using MALDI-ToF mass spectrometry. Methods Blood samples were collected before the start of therapy in a group of 92 patients diagnosed at stages I and II of the disease, and in a group of age-matched healthy controls (104 women. Serum specimens were purified and the low-molecular-weight proteome fraction was examined using MALDI-ToF mass spectrometry after removal of albumin and other high-molecular-weight serum proteins. Protein ions registered in a mass range between 2,000 and 10,000 Da were analyzed using a new bioinformatic tool created in our group, which included modeling spectra as a sum of Gaussian bell-shaped curves. Results We have identified features of serum proteome patterns that were significantly different between blood samples of healthy individuals and early stage breast cancer patients. The classifier built of three spectral components that differentiated controls and cancer patients had 83% sensitivity and 85% specificity. Spectral components (i.e., protein ions that were the most frequent in such classifiers had approximate m/z values of 2303, 2866 and 3579 Da (a biomarker built from these three components showed 88% sensitivity and 78% specificity. Of note, we did not find a significant correlation between features of serum proteome patterns and established prognostic or predictive factors like tumor size, nodal involvement, histopathological grade, estrogen and progesterone receptor expression. In addition, we observed a significantly (p = 0

  13. Endohedral metallofullerenes based on spherical I(h)-C(80) cage: molecular structures and paramagnetic properties.

    Science.gov (United States)

    Wang, Taishan; Wang, Chunru

    2014-02-18

    Fullerenes are carbon cages assembled from fused hexagons andpentagons that have closed networks and conjugated π systems. The curve of the fullerene structure requires that the constituent carbon atoms take on a pyramidal shape and produces extra strain energy. However, the highly symmetrical geometry of the fullerene decreases the surface tension in these structures, so highly symmetrical fullerenes are usually very stable. For example, C60 with icosahedral symmetry (Ih) is the most stable fullerene molecule. However, another highly symmetrical fullerene, Ih-C80, is extremely unstable. The reason for this difference is the open-shell electronic structure of Ih-C80, which has a 4-fold degenerate HOMO occupied by only two electrons. Predictably, once the degenerate HOMO of Ih-C80 accepts six more electrons, it forms a closed-shell electronic structure similar to Ih-C60 and with comparable stability. Because the hollow structure of fullerenes can encapsulate metal atoms and those internal metals can transfer electrons to the fullerene cage, the encapsulation of metal clusters may provide an ideal technique for the stabilization of the Ih-C80 fullerenes. In this Account, we focus on the molecular structures and paramagnetic properties of spherical Ih-C80 endohedral fullerenes encaging a variety of metal moieties, such as metal atoms (Mn), metal nitride (M3N), metal carbide (MnC2), metal carbonitride (M3CN), and metal oxides (M4Om). We introduce several types of endohedral metallofullerenes such as Sc4C2@Ih-C80, which exhibits a Russian-doll-like structure, and Sc3CN@Ih-C80, which encapsulates a planar metal carbonitride cluster. In addition, we emphasize the paramagnetic properties of Ih-C80-based metallofullerenes, such as Sc3C2@Ih-C80, Y2@C79N, and M3N@Ih-C80, to show how those spin-active species can present a controllable paramagnetism. This Account highlights an inspiring molecular world within the spherical Ih-C80 cages of various metallofullerenes.

  14. MicroCantilever (MC) based nanomechanical sensor for detection of molecular interactions

    Energy Technology Data Exchange (ETDEWEB)

    Kang, Kyung [Iowa State Univ., Ames, IA (United States)

    2011-01-01

    Specific aims of this study are to investigate the mechanism governing surface stress generation associated with chemical or molecular binding on functionalized microcantilevers. Formation of affinity complexes on cantilever surfaces leads to charge redistribution, configurational change and steric hindrance between neighboring molecules resulting in surface stress change and measureable cantilever deformation. A novel interferometry technique employing two adjacent micromachined cantilevers (a sensing/reference pair) was utilized to measure the cantilever deformation. The sensing principle is that binding/reaction of specific chemical or biological species on the sensing cantilever transduces to mechanical deformation. The differential bending of the sensing cantilever respect to the reference cantilever ensures that measured response is insensitive to environmental disturbances. As a proof of principle for the measurement technique, surface stress changes associated with: self-assembly of alkanethiol, hybridization of ssDNA, and the formation of cocaine-aptamer complexes were measured. Dissociation constant (Kd) for each molecular reaction was utilized to estimate the surface coverage of affinity complexes. In the cases of DNA hybridization and cocaine-aptamer binding, measured surface stress was found to be dependent on the surface coverage of the affinity complexes. In order to achieve a better sensitivity for DNA hybridization, immobilization of receptor molecules was modified to enhance the deformation of underlying surface. Single-stranded DNA (ssDNA) strands with thiol-modification on both 3-foot and 5-foot ends were immobilized on the gold surface such that both ends are attached to the gold surface. Immobilization condition was controlled to obtain similar receptor density as single-thiolated DNA strands. Hybridization of double-thiolated DNA strands leads to an almost two orders of magnitude increase in cantilever deformation. In both DNA

  15. Studies of base pair sequence effects on DNA solvation based on all-atom molecular dynamics simulations.

    Science.gov (United States)

    Dixit, Surjit B; Mezei, Mihaly; Beveridge, David L

    2012-07-01

    Detailed analyses of the sequence-dependent solvation and ion atmosphere of DNA are presented based on molecular dynamics (MD) simulations on all the 136 unique tetranucleotide steps obtained by the ABC consortium using the AMBER suite of programs. Significant sequence effects on solvation and ion localization were observed in these simulations. The results were compared to essentially all known experimental data on the subject. Proximity analysis was employed to highlight the sequence dependent differences in solvation and ion localization properties in the grooves of DNA. Comparison of the MD-calculated DNA structure with canonical A- and B-forms supports the idea that the G/C-rich sequences are closer to canonical A- than B-form structures, while the reverse is true for the poly A sequences, with the exception of the alternating ATAT sequence. Analysis of hydration density maps reveals that the flexibility of solute molecule has a significant effect on the nature of observed hydration. Energetic analysis of solute-solvent interactions based on proximity analysis of solvent reveals that the GC or CG base pairs interact more strongly with water molecules in the minor groove of DNA that the AT or TA base pairs, while the interactions of the AT or TA pairs in the major groove are stronger than those of the GC or CG pairs. Computation of solvent-accessible surface area of the nucleotide units in the simulated trajectories reveals that the similarity with results derived from analysis of a database of crystallographic structures is excellent. The MD trajectories tend to follow Manning's counterion condensation theory, presenting a region of condensed counterions within a radius of about 17 A from the DNA surface independent of sequence. The GC and CG pairs tend to associate with cations in the major groove of the DNA structure to a greater extent than the AT and TA pairs. Cation association is more frequent in the minor groove of AT than the GC pairs. In general, the

  16. When the body hides the ancestry: phylogeny of morphologically modified epizoic earwigs based on molecular evidence.

    Directory of Open Access Journals (Sweden)

    Petr Kocarek

    Full Text Available Here, we present a study regarding the phylogenetic positions of two enigmatic earwig lineages whose unique phenotypic traits evolved in connection with ectoparasitic relationships with mammals. Extant earwigs (Dermaptera have traditionally been divided into three suborders: the Hemimerina, Arixeniina, and Forficulina. While the Forficulina are typical, well-known, free-living earwigs, the Hemimerina and Arixeniina are unusual epizoic groups living on molossid bats (Arixeniina or murid rodents (Hemimerina. The monophyly of both epizoic lineages is well established, but their relationship to the remainder of the Dermaptera is controversial because of their extremely modified morphology with paedomorphic features. We present phylogenetic analyses that include molecular data (18S and 28S ribosomal DNA and histone-3 for both Arixeniina and Hemimerina for the first time. This data set enabled us to apply a rigorous cladistics approach and to test competing hypotheses that were previously scattered in the literature. Our results demonstrate that Arixeniidae and Hemimeridae belong in the dermapteran suborder Neodermaptera, infraorder Epidermaptera, and superfamily Forficuloidea. The results support the sister group relationships of Arixeniidae+Chelisochidae and Hemimeridae+Forficulidae. This study demonstrates the potential for rapid and substantial macroevolutionary changes at the morphological level as related to adaptive evolution, in this case linked to the utilization of a novel trophic niche based on an epizoic life strategy. Our results also indicate that the evolutionary consequences of the transition to an ectoparazitic mode of living, which is extremely rare in earwigs, have biased previous morphology-based hypotheses regarding the phylogeny of this insect group.

  17. When the body hides the ancestry: phylogeny of morphologically modified epizoic earwigs based on molecular evidence.

    Science.gov (United States)

    Kocarek, Petr; John, Vaclav; Hulva, Pavel

    2013-01-01

    Here, we present a study regarding the phylogenetic positions of two enigmatic earwig lineages whose unique phenotypic traits evolved in connection with ectoparasitic relationships with mammals. Extant earwigs (Dermaptera) have traditionally been divided into three suborders: the Hemimerina, Arixeniina, and Forficulina. While the Forficulina are typical, well-known, free-living earwigs, the Hemimerina and Arixeniina are unusual epizoic groups living on molossid bats (Arixeniina) or murid rodents (Hemimerina). The monophyly of both epizoic lineages is well established, but their relationship to the remainder of the Dermaptera is controversial because of their extremely modified morphology with paedomorphic features. We present phylogenetic analyses that include molecular data (18S and 28S ribosomal DNA and histone-3) for both Arixeniina and Hemimerina for the first time. This data set enabled us to apply a rigorous cladistics approach and to test competing hypotheses that were previously scattered in the literature. Our results demonstrate that Arixeniidae and Hemimeridae belong in the dermapteran suborder Neodermaptera, infraorder Epidermaptera, and superfamily Forficuloidea. The results support the sister group relationships of Arixeniidae+Chelisochidae and Hemimeridae+Forficulidae. This study demonstrates the potential for rapid and substantial macroevolutionary changes at the morphological level as related to adaptive evolution, in this case linked to the utilization of a novel trophic niche based on an epizoic life strategy. Our results also indicate that the evolutionary consequences of the transition to an ectoparazitic mode of living, which is extremely rare in earwigs, have biased previous morphology-based hypotheses regarding the phylogeny of this insect group.

  18. Molecular Network-Based Identification of Competing Endogenous RNAs in Thyroid Carcinoma

    Directory of Open Access Journals (Sweden)

    Minjia Lu

    2018-01-01

    Full Text Available RNAs may act as competing endogenous RNAs (ceRNAs, a critical mechanism in determining gene expression regulations in many cancers. However, the roles of ceRNAs in thyroid carcinoma remains elusive. In this study, we have developed a novel pipeline called Molecular Network-based Identification of ceRNA (MNIceRNA to identify ceRNAs in thyroid carcinoma. MNIceRNA first constructs micro RNA (miRNA–messenger RNA (mRNAlong non-coding RNA (lncRNA networks from miRcode database and weighted correlation network analysis (WGCNA, based on which to identify key drivers of differentially expressed RNAs between normal and tumor samples. It then infers ceRNAs of the identified key drivers using the long non-coding competing endogenous database (lnCeDB. We applied the pipeline into The Cancer Genome Atlas (TCGA thyroid carcinoma data. As a result, 598 lncRNAs, 1025 mRNAs, and 90 microRNA (miRNAs were inferred to be differentially expressed between normal and thyroid cancer samples. We then obtained eight key driver miRNAs, among which hsa-mir-221 and hsa-mir-222 were key driver RNAs identified by both miRNA–mRNA–lncRNA and WGCNA network. In addition, hsa-mir-375 was inferred to be significant for patients’ survival with 34 associated ceRNAs, among which RUNX2, DUSP6 and SEMA3D are known oncogenes regulating cellular proliferation and differentiation in thyroid cancer. These ceRNAs are critical in revealing the secrets behind thyroid cancer progression and may serve as future therapeutic biomarkers.

  19. Identification Of Some Strains Of Dinoflagellates Based On Morphology And Molecular Analysis

    Directory of Open Access Journals (Sweden)

    Hikmah Thoha

    2008-11-01

    Full Text Available Dinoflagellates are the important primary producers in aquatic environments. In oceans, they play interesting role in ecological functions such as red tide forming organisms, symbiont of coral reef or sea anemone and DSP (Diarrhetic Shellfish Poisoning or PSP (Paralytic Shellfish Poisoning producing organisms. Morphology and molecular analysis of dinoflagellates were conducted on November 2002 to March 2003. The phylogenetic studies based on 18S rDNA analyses, sequence have begun to appear more frequently in the literature, as attention has turned to relationships within the major eukaryotic lineages, particular importance for the taxonomy of the armored and unarmored genera of dinoflagellates (Gyrodinium sp., Cachonina sp., Gymnodinium sp., Amphidinium sp., because many of the genera cause extensive plankton blooms, fish kills and other harmful events, were studied used to amplify 18S rDNA, present in the total DNA extracted from algal pellet. The amplify approximately 1400 bp of the nuclear-encoded LSU rDNA gene using terminal primeirs DIR, products were cheked by 1.0 % agarose gel electrophoresis, then cloning with TA cloning KIT. Sequencing were analyzed by the GENETIX Mac Software, Homology search by Blast and Phylogenetic analysis. Results of hylogenetic analysis of 18S rDNA are: Strain no. 10893 (un identified from the genera, it is belonging Gymnodinium or Polarella. Strain no. 10795 is closely related other species Cachonina hallii. We tentatively named strain no 11151 and 11160 similar to Gyrodinium or Gymnodinium based on morphology, but these strain indepently position in this tree and is not a real of Gymnodinium sensu stricto. It is possible, we can establish the new genera for strain no. 11151; 11160 because this not cluster any other unarmored species.

  20. Molecular pathogenesis of interstitial cystitis based on microRNA expression signature: miR-320 family-regulated molecular pathways and targets.

    Science.gov (United States)

    Arai, Takayuki; Fuse, Miki; Goto, Yusuke; Kaga, Kanya; Kurozumi, Akira; Yamada, Yasutaka; Sugawara, Sho; Okato, Atsushi; Ichikawa, Tomohiko; Yamanishi, Tomonori; Seki, Naohiko

    2018-03-12

    Interstitial cystitis (IC), also known as bladder pain syndrome, is a chronic inflammatory disease that affects the bladder. The symptoms of IC vary, including feeling an urgent need for immediate urination and of needing to urinate often, as well as bladder or pelvic pain. Despite its high incidence, no molecular diagnostic methods are available for IC, and the molecular pathogenesis is unknown. microRNAs (miRNA) can regulate expression of RNA transcripts in cells and aberrant expression of miRNAs is associated with several human diseases. Here, we investigated the molecular pathogenesis of IC based on miRNA expression signatures. RNA sequencing of miRNA levels in IC tissues and comparison with levels in normal bladder tissue and bladder cancer revealed dysregulated expression of 366 miRNAs (203 and 163 down- and upregulated miRNAs, respectively). In particular, miR-320 family miRNAs(miR-320a, miR-320b, miR-320c, miR-320d and miR-320e) had downregulated expression in IC tissues. Genome-wide gene expression analyses and in silico database analyses showed that three transcription factors, E2F-1, E2F-2 and TUB, are regulated by miR-320 family miRNAs. Immunostaining of IC tissues confirmed that these transcription factors are overexpressed in IC tissues. Novel approaches that identify aberrantly expressed miRNA regulatory networks in IC could provide new prognostic markers and therapeutic targets for this disease.