Modeling the tetraphenylalanine-PEG hybrid amphiphile: from DFT calculations on the peptide to molecular dynamics simulations on the conjugate

The conformational properties of the hybrid amphiphile formed by the conjugation of a hydrophobic peptide with four phenylalanine (Phe) residues and hydrophilic poly(ethylene glycol), have been investigated using quantum mechanical calculations and atomistic molecular dynamics simulations. The intrinsic conformational preferences of the peptide were examined using the building-up search procedure combined with B3LYP/ 6-31G(d) geometry optimizations, which led to the identification of 78, 78, and 92 minimum energy structures for the peptides containing one, two, and four Phe residues. These peptides tend to adopt regular organizations involving turn-like motifs that define ribbon or helicallike arrangements. Furthermore, calculations indicate that backbone ... side chain interactions involving the N-H of the amide groups and the pi clouds of the aromatic rings play a crucial role in Phe-containing peptides. On the other hand,MD simulations on the complete amphiphile in aqueous solution showed that the polymer fragment rapidly unfolds maximizing the contacts with the polar solvent, even though the hydrophobic peptide reduce the number of waters of hydration with respect to an individual polymer chain of equivalent molecular weight. In spite of the small effect of the peptide in the hydrodynamic properties of the polymer, we conclude that the two counterparts of the amphiphile tend to organize as independent modules.

Relaxing the Tropics to an ���observed��� state: analysis using a simple baroclinic model

The technique of relaxation of the tropical atmosphere towards an analysis in a month-season forecast model has previously been successfully exploited in a number of contexts. Here it is shown that when tropical relaxation is used to investigate the possible origin of the observed anomalies in June���July 2007, a simple dynamical model is able to reproduce the observed component of the pattern of anomalies given by an ensemble of ECMWF forecast runs. Following this result, the simple model is used for a range of experiments on time-scales of relaxation, variables and regions relaxed based on a control model run with equatorial heating in a zonal flow. A theory based on scale analysis for the large-scale tropics is used to interpret the results. Typical relationships between scales are determined from the basic equations, and for a specified diabatic heating a chain of deductions for determining the dependent variables is derived. Different critical time-scales are found for tropical relaxation of different dependent variables to be effective. Vorticity has the longest critical time-scale, typically 1.2 days. For temperature and divergence, the time-scales are 10 hours and 3 hours, respectively. However not all the tropical fields, in particular the vertical motion, are reproduced correctly by the model unless divergence is heavily damped. To obtain the correct extra-tropical fields, it is crucial to have the correct rotational flow in the subtropics to initiate the Rossby wave propagation from there. It is sufficient to relax vorticity or temperature on a time-scale comparable or less than their critical time-scales to obtain this. However if the divergent advection of vorticity is important in the Rossby Wave Source then strong relaxation of divergence is required to accurately represent the tropical forcing of Rossby waves.

Reconstructing The Incredible

An amplified scissors confronts its digital symbol in this audio piece created for RELAY, an online music project devised and curated by Irish musician John Lambert aka Chequerboard. Digital audio editing cuts are placed randomly over scissors sound samples and then performed with the scissors instrument to determine the rhythm of the composition. RELAY creates a chain of sound pieces where each work is created in response to the previous so that ideas and sounds shift, mutate and evolve over time. Commissioned by Model Arts and Niland Gallery, Sligo, (Ireland).

Opening up climate research: A linked data approach to publishing data provenance

Traditionally, the formal scientific output in most fields of natural science has been limited to peer- reviewed academic journal publications, with less attention paid to the chain of intermediate data results and their associated metadata, including provenance. In effect, this has constrained the representation and verification of the data provenance to the confines of the related publications. Detailed knowledge of a dataset���s provenance is essential to establish the pedigree of the data for its effective re-use, and to avoid redundant re-enactment of the experiment or computation involved. It is increasingly important for open-access data to determine their authenticity and quality, especially considering the growing volumes of datasets appearing in the public domain. To address these issues, we present an approach that combines the Digital Object Identifier (DOI) ��� a widely adopted citation technique ��� with existing, widely adopted climate science data standards to formally publish detailed provenance of a climate research dataset as an associated scientific workflow. This is integrated with linked-data compliant data re-use standards (e.g. OAI-ORE) to enable a seamless link between a publication and the complete trail of lineage of the corresponding dataset, including the dataset itself.

Recurrence and higher ergodic properties for quenched random Lorentz tubes in dimension bigger than two

We consider the billiard dynamics in a non-compact set of ��� d that is constructed as a bi-infinite chain of translated copies of the same d-dimensional polytope. A random configuration of semi-dispersing scatterers is placed in each copy. The ensemble of dynamical systems thus defined, one for each global realization of the scatterers, is called quenched random Lorentz tube. Under some fairly general conditions, we prove that every system in the ensemble is hyperbolic and almost every system is recurrent, ergodic, and enjoys some higher chaotic properties.

Quasi-perfect state transfer in a bosonic dissipative network

In this paper we propose a scheme for quasi-perfect state transfer in a network of dissipative harmonic oscillators. We consider ideal sender and receiver oscillators connected by a chain of nonideal transmitter oscillators coupled by nearest-neighbour resonances. From the algebraic properties of the dynamical quantities describing the evolution of the network state, we derive a criterion, fixing the coupling strengths between all the oscillators, apart from their natural frequencies, enabling perfect state transfer in the particular case of ideal transmitter oscillators. Our criterion provides an easily manipulated formula enabling perfect state transfer in the special case where the network nonidealities are disregarded. We also extend such a criterion to dissipative networks where the fidelity of the transferred state decreases due to the loss mechanisms. To circumvent almost completely the adverse effect of decoherence, we propose a protocol to achieve quasi-perfect state transfer in nonideal networks. By adjusting the common frequency of the sender and the receiver oscillators to be out of resonance with that of the transmitters, we demonstrate that the sender`s state tunnels to the receiver oscillator by virtually exciting the nonideal transmitter chain. This virtual process makes negligible the decay rate associated with the transmitter line at the expense of delaying the time interval for the state transfer process. Apart from our analytical results, numerical computations are presented to illustrate our protocol.

Plasticized pectin-based gel electrolytes

Pectin is a natural polymer present in plants and, as all natural polymers has biodegradation properties. Chemically, pectin is a polysaccharide composed of a linear chain of 1 -> 4 linked galacturonic acids, which is esterified with methanol at 80%. The pectin-based gel electrolytes in a transparent film form were obtained by a plasticization process with glycerol and addition of LiClO(4). The films showed good ionic conductivity results, which increased from 10(-5) S/cm for the samples with 37 wt.% of glycerol to 4.7 x 10(-4) S/cm at room temperature for the sample with 68 wt.% of glycerol. The electrochemical behaviors of the samples were studied by electrochemical impedance spectroscopy (EIS), and Nyquist graphs are showed and discussed. The obtained pectin-based samples also presented good adherence to the glass, flexibility, homogeneity (SEM) and transparency (about 70% in the vis) properties. They are good candidates to be applied as gel electrolytes in electrochromic devices. (C) 2009 Elsevier Ltd. All rights reserved.

Grafisk profilering och identitetsskapande

This degree project has been done in parallel to the advertising agency Hera in Uppsala, and containsthe creating of a logotype and graphic profile for Aircall, a new big chain of shops dealing with telecommunication.Aircall was found 1 February 2004, when three smaller companies became one. Thisnew company were in need of a common brand and a uniform profile. The created graphic profile hasbeen applied to visiting cards, letterhead, envelopes, letter cards, bags, cars and advertisement. Thegraphic profile has also been used when designing the shop interior end exterior. Research has beendone on competitors graphic profiles and advertisement. The project also contains a deepening in corporateidentity.

'They would never receive you without a husband' : Paradoxical barriers to antenatal care scale-up in Rwanda

OBJECTIVE: to explore perspectives and experiences of antenatal care and partner involvement among women who nearly died during pregnancy ('near-miss'). DESIGN: a study guided by naturalistic inquiry was conducted, and included extended in-community participant observation, semi-structured interviews, and focus group discussions. Qualitative data were collected between March 2013 and April 2014 in Kigali, Rwanda. FINDINGS: all informants were aware of the recommendations of male involvement for HIV-testing at the first antenatal care visit. However, this recommendation was seen as a clear link in the chain of delays and led to severe consequences, especially for women without engaged partners. The overall quality of antenatal services was experienced as suboptimal, potentially missing the opportunity to provide preventive measures and essential health education intended for both parents. This seemed to contribute to women's disincentive to complete all four recommended visits and men's interest in attending to ensure their partners' reception of care. However, the participants experienced a restriction of men's access during subsequent antenatal visits, which made men feel denied to their increased involvement during pregnancy. CONCLUSIONS: 'near-miss' women and their partners face paradoxical barriers to actualise the recommended antenatal care visits. The well-intended initiative of male partner involvement counterproductively causes delays or excludes women whereas supportive men are turned away from further health consultations. Currently, the suboptimal quality of antenatal care misses the opportunity to provide health education for the expectant couple or to identify and address early signs of complications IMPLICATIONS FOR PRACTICE: these findings suggest a need for increased flexibility in the antenatal care recommendations to encourage women to attend care with or without their partner, and to create open health communication about women's and men's real needs within the context of their social situations. Supportive partners should not be denied involvement at any stage of pregnancy, but should be received only upon consent of the expectant mother.

A Complexity Based Model for Quantifying Forensic Evidential Probabilities

An operational complexity model (OCM) is proposed to enable the complexity of both the cognitive and the computational components of a process to be determined. From the complexity of formation of a set of traces via a specified route a measure of the probability of that route can be determined. By determining the complexities of alternative routes leading to the formation of the same set of traces, the odds ratio indicating the relative plausibility of the alternative routes can be found. An illustrative application to a BitTorrent piracy case is presented, and the results obtained suggest that the OCM is capable of providing a realistic estimate of the odds ratio for two competing hypotheses. It is also demonstrated that the OCM can be straightforwardly refined to encompass a variety of circumstances.

A log��stica militar e o servi��o de intend��ncia: uma an��lise do programa excel��ncia gerencial do Ex��rcito Brasileiro

This study has the purpose to analyze some of the programs and measures adopted by the Brazilian Army, as well as eventual contributions, for the modernization of its Logistics. Thus, focus one of the main devices of logistic support of the Forces, the Quartermaster, approaching some roles performed by this Service that comprises the current conception of the Army Logistics. This modernization process is mainly developed through a excellence program implemented for the whole Army aiming, amongst other factors, the adoption of managerial practices leading to a better operational performance and to the improvement of the Institution' services and products quality: the Managerial Excellence Program of the Brazilian Army (PEG-EB). Here, the Logistics is deemed as key part for the organizational success and one of the main factors of competitive differential of companies, directly related to costs reduction and increase in the level of services provided for the customers. For the Army, the improvement and update of logistic doctrine emerge as priority for achieving the goals, especially focusing the need to integrated the logistics activities, in order to optimize the resources available, reduce costs and prioritize its actions. While searching for an integrated approach for its logistics, the Army created a central body with the responsibility to coordinate all the supply chain of its Units: the Logistic Department (D Log). This body centrally coordinates a major segment of logistics functions in the Forces. The conclusion states that the development of this mentality about the internal integration of activities will allow a rationalization of the management process, increasing the indexes of availability of material from military organizations, and consequently a serviceability gain for the Brazilian Army.

Pol��tica p��blica local e a cadeia produtiva: um estudo de caso

o trabalho apresenta a an��lise de um programa realizado pela Prefeitura do Munic��pio de Pira��, localizado no Estado do Rio de Janeiro, no qual visa estruturar uma pol��tica de gera����o de empregos a partir da cadeia produtiva de determinados produtos. A execu����o do programa teve in��cio, com o planejamento e a constru����o de um condom��nio industrial, que pudesse n��o s�� gerar empregos nas ind��strias nele instaladas, mas tamb��m proporcionasse oportunidades de gera����o de empregos, nos est��gios anteriores e/ou posteriores desta poss��vel cadeia produtiva gerada. A participa����o do munic��pio ent��o se estenderia �� capacita����o da popula����o, para que esta, organizada principalmente com a estrutura����o de cooperativas, com apoio financeiro municipal, pudesse agregar-se aos est��gios da produ����o. O enfoque municipal tamb��m se estendeu �� forma de trabalho que demonstrasse potencialidade na regi��o, sendo o caso do incentivo �� piscicultura. Com isso, a gera����o de empregos se baseou em tr��s grandes ��reas: na ind��stria, na cooperativa e na piscicultura. Este programa proporcionou beneficios indiretos, al��m dos diretamente verificados, dados os objetivos preliminares, como uma conseq��ente melhoria no n��vel de renda da popula����o e um crescimento ordenado da regi��o. A gest��o p��blica enfatizou a necessidade de estabelecer uma forma de com��rcio integrado dos canais de produ����o local, visando proporcionar um n��vel de demanda satisfat��rio �� manuten����o dos mesmos. O beneficio criado pelo governo do munic��pio de Pira��, al��m da melhoria nos ��ndices tradicionais referentes �� qualidade de vida, pode ser observado numa maior intera����o do processo de cidadania, por meio das entidades comunit��rias, associa����es e cooperativas.

O movimento E.C.R.: estudo de caso Sendas

Este estudo demonstrou os impactos do E.C.R. �� Resposta Eficiente ao Consumidor na cadeia de suprimentos de uma empresa de varejo, precisamente do grupo Sendas, empresa esta que busca na log��stica um diferencial competitivo para sobreviver neste mercado acompanhando as mudan��as e as melhorias operacionais no fluxo de produtos e das opera����es, causadas pela evolu����o tecnol��gica que o varejo vem sofrendo nos ��ltimos anos. Para tanto foram realizadas pesquisas bibliogr��fica e documental, de forma a embasar conceitualmente e com informa����es relevantes a caracteriza����o da empresa inserindo a mesma neste contexto de cadeia de suprimentos e foco no cliente, estabelecendo uma rela����o entre a empresa pesquisada e a aplica����o da tecnologia existente. Quanto aos aspectos relacionados aos ganhos de efici��ncia, houve uma preocupa����o com a implanta����o das ferramentas do E.C.R. como um fator determinante para a perpetua����o do neg��cio. Os ganhos de efici��ncia permitiram a empresa este diferencial competitivo na disputa pelo mercado, certamente outros aspectos como atendimento s��o relevantes para garantir a efici��ncia da cadeia, portanto, avaliamos as interfaces entre os participantes da cadeia (fabricantes, fornecedores), grupo Sendas (varejista) e consumidores. Assim, conclu��mos este estudo mapeando pontos fortes e fracos desta rela����o, identificando as barreiras a serem vencidas e algumas recomenda����es.

Responsabilidade social na cadeia produtiva automotiva: estudo de caso

O objetivo da disserta����o �� compreender a responsabilidade social das organiza����es, tomando-se como estudo de caso duas empresas pertencentes �� cadeia produtiva do setor automotivo. No intuito de manter o anonimato das empresas estudadas, elas foram denominadas: Empresa A, elo forte desta cadeia, e Empresa B, fornecedora de produtos cr��ticos �� produ����o industrial da Empresa A. O objetivo, ent��o, foi pesquisar como a responsabilidade social �� percebida pelos diferentes atores dentro de uma mesma cadeia produtiva. Dentro desta linha, foi verificado at�� que ponto a pr��tica da responsabilidade social interna da Empresa A se reproduz na Empresa B. Isto implicou medir pr��ticas de responsabilidade social interna. Para tanto, foi utilizada com o instrumento de pesquisa a norma Social Accountability (SA) 8000 considerada como a materializa����o de um consenso ��tico-normativo de pol��ticas e de sistemas de Gest��o da Qualidade Social. A norma apresenta-se como um sistema de auditoria similar ao ISO 9000 e 14000, sendo um sistema de implementa����o, manuten����o e verifica����o de condi����es dignas de trabalho, constituindo-se num padr��o social audit��vel, pass��vel de certifica����o e verifica����o por terceiros. Entretanto, quando se fala de experi��ncias aplicadas �� causa da responsabilidade social deve-se minimizar as tenta����es em rela����o �� implementa����o de sistemas de gest��o como, por exemplo, o proposto pela SA 8000. Esta norma comporta-se como um aperfei��oamento das pr��ticas flex��veis de gest��o fazendo com que a qualidade de vida no interior das empresas seja suscet��vel de se tomar mais um crit��rio de desempenho para vencer nos mercados mais competitivos. Sob o ponto de vista desta pesquisa a responsabilidade social interna ocorreria dentro do mundo do trabalho se houvesse uma intera����o consensual entre o modelo de Gest��o da Qualidade Social proposto pela norma e a cidadania. Esta intera����o denomina-se 'Gest��o Social'. O objetivo maior do estudo, desta forma, �� aumentar o entendimento acerca das pr��ticas do exerc��cio da responsabilidade social interna voltadas para a emancipa����o do trabalhador-cidad��o.

Universidade corporativa: uma reflex��o sobre a aprendizagem organizacional e o seu valor para o indiv��duo

One of principal goals of this work was to investigate the reasons for the growth of Corporate University in Brazil, therefore, it is concluded that the capacitation is geared towards the improvement of the performance of the organization��s business; the dissemination of common values in the organization includes customers, suppliers and society; The investment in the trademark of the company uses the network of people committed to the organization; and the development of the innovation��s culture and the growth within the organization. The other main objective of this study was to identify the perception of the official in relation to the University Petrobras in training and development of the individual and its consequent increase in value. For this, 5 testimonies were collected and a field research was made with the application of a closed questionnaire considering a sample of 43 respondents, which are allocated among the states of Rio de Janeiro and Sao Paulo. The research shows that 88 % of the respondents approve the conduction of teaching/learning and consequent enhancement of human potential, in line with the strategic goals of the Company, promoted by Petrobr��s Corporate University. Finally, it is concluded that the Corporative University is an institution of education and training of companies that provide several learning alternatives, aligned to organizational strategies, to promote the development not only of their staff, but also of other members of the value chain of the company, as customers, suppliers and partners.