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Dengan meningkatnya pembangunan dan teknologi maka perlu adanya perlindungan atas keselamatan dan kesehatan kerja bagi tenaga kerja yang melakukan pembuatan, pemasangan, dan pemakaian. Penggunaan Pesawat Angkat Dan Angkut merupakan salah satu bagian yang harus diperhatikan, maka dibutuhkan pemeriksaan dan pengawasan yang baik, karena mempunyai resiko bahaya yang tinggi dan akan mengakibatkan kerugian moril maupun material. Maka dilakukanlah pemeriksaan-pemeriksaan yang dimulai dari pemeriksaan dokumen yang menyangkut identitas atau riwayat alat tersebut, pemeriksaan visual terhadap komponen-komponen, pemeriksaan uji fungsi komponen terhadap cara kerjanya dan pengujian beban yang disesuaikan dengan kapasitasnya, sehingga dapat diketahui dan dipastikan bahwa layak atau tidaknya Forklift tersebut dapat dioperasikan Berdasarkan pemeriksaan dan pengujian bahwa Pesawat Angkat & Angkut jenis Forklift dengan No Seri : CT14E-18827 yang dimiliki oleh PT XXX, untuk dioperasikan dengan kapasitas tidak boleh lebih dari 3.000 Kg, berdasarkan perhitungan daya yang tersedia untuk mengangkat beban sebesar 3.000 Kg yaitu 30 Kw memenuhi kebutuhan angkat berdasarkan perhitungan serta defleksi dari garpu dan pembebanan masih memenuhi standar di Peraturan Permenaker No.8 2020 Pasal 77 sehingga dapat dinyatakan layak beroperasi.

The development of microbial products for cancer treatment has been in the spotlight in recent years. In order to accelerate the lengthy and expensive drug development process, in silico screening tools are systematically employed, especially during the initial discovery phase. Moreover, considering the steadily increasing number of molecules approved by authorities for commercial use, there is a demand for faster methods to repurpose such drugs. Here we present a review on virtual screening web tools, such as publicly available databases of molecular targets and libraries of ligands, with the aim to facilitate the discovery of potential anticancer drugs based on microbial products. We provide an entry-level step-by-step description of the workflow for virtual screening of microbial metabolites with known protein targets, as well as two practical examples using freely available web tools. The first case presents a virtual screening study of drugs developed from microbial products using Caver Web, a web tool that performs docking along a tunnel. The second case comprises a comparative analysis between a wild type isocitrate dehydrogenase 1 and a mutant that results in cancer, using the recently developed web tool PredictSNPOnco. In summary, this review provides the basic and essential background information necessary for virtual screening experiments, which may accelerate the discovery of novel anticancer drugs.

Objective. On this paper we discuss the competencies required for participatory evaluation processes, presenting the concept of co-evaluation (originated in the Evaluation Research area) and its emerging role in Information Science and Open Science. Design/Methodology/Approach. Considering that the discussion about collaborative assessment practices is becoming increasingly more relevant, a meta-evaluation perspective is adopted, contextualizing the pertinence and trajectory of the emerging concept of co-evaluation and giving special emphasis to the development contexts and transferability of competences, which are necessary for the their implementation. Results/Discusion. The results of the research carried out highlight the role of co-evaluation competences grouped into six dimensions: reflexive practice, technical-based practice, situational analysis, management, interorganizational competences and interpersonal competences. Conclusions. It is concluded that the wide experience of Information Science in evaluation practices may be a distinctive factor for the discussion around these competences. Originality/Value. The article presents an innovative approach that, by capitalizing on the contribution of Information Science, proposes a framework of co-evaluation competences, highlighting the transferability of competencies between evaluators and stakeholders in several contexts.

In September 2015, the United Nations Member States adopted a new global agenda for sustainable development - the 2030 Agenda, setting 17 Sustainable Development Objectives (SGDs) that all countries should implement by 2030. In this context, IFLA the International Federation of Library Associations and Institutions, like other sectoral organizations, continuously sought a formulation of SGDs and associated targets that would reflect libraries’ contributions to sustainable development and keeps on striving for the reinforcement of the Information Documentation sector and the development of professional competences. This paper arose from the analysis and reflection around several research, dissemination and teaching experiences related to sustainability, within a research path focus on the evolution of the 2030 Agenda and its academic, professional and social relevance among Portuguese Information Documentation researchers and professionals. It aims to broaden possible strategies to be developed in educational and professional practices of Information Science in the areas of performance evaluation and management, seeking to contribute to the debate on the priority challenges, the diversity of experiences and the research relevance on the framework of realities and global references. The analysis of the evolution of the experiences carried out (considered as dynamics, that is, continuous processes that are object of diachronic study) allows us to examine their contribution and effects and proceed to their differentiation and quantification through internal (meta-) evaluation. Four dynamics of learning, involvement and development of competences around sustainability were identified: Dynamics 1 (2012-2015) is characterized by the development of learning experiences and awareness of sustainability in interdisciplinary workshops in the MSc in Information Science and Documentation of NOVA FCSH; Dynamics 2 (2016-2018) is characterized by the valorisation of management and evaluation of public libraries’ evidence and contributions to the 2030 Agenda and by the development of a Model for the Alignment and Evidence Gathering of Libraries’ Contribution to Sustainable Development; Dynamics 3 (2018-2019) is marked by the involvement and strategic learning activities of Information Documentation professionals; Dynamics 4 (2018-2019) is characterized by the importance at the academic level, evidenced by the curricular unit Evaluation of Performance and Sustainability of Information Services in the Master in Information Management and Curation, a partnership between NOVA FCSH and NOVA IMS. These dynamics indicate that the field of Information Science in Portugal has been consolidating the perspectives related to the linkage of performance evaluation with sustainability, constituting the Agenda 2030 a challenge and simultaneously an interdisciplinary opportunity for the convergence of metrics and the development of transversal competences.

Um dos debates atuais em torno da influência e impacto da transição digital é o que diz respeito às novas competências e às mudanças nos perfis profissionais na área da convergência digital de bibliotecas, arquivos e museus, já que se inserem numa cultura de permanente inovação e novas linhas de atuação. Existindo ainda pouco conhecimento entre os vários stakeholders do setor sobre as mudanças necessárias, cabe às universidades promover o surgimento de cursos adequados à redefinição de fronteiras disciplinares que as competências digitais introduzem. Nesse sentido, no âmbito do Consórcio da Região de Lisboa do Projeto Universities Portugal - Connecting Knowledge, a Universidade Aberta e a Faculdade de Ciências Sociais e Humanas da Universidade Nova de Lisboa estruturaram o «Curso de Especialização em Cultura e Comunicação Digital para Bibliotecas, Arquivos e Museus» e a «Pós-Graduação em Gestão da Informação Digital para Bibliotecas, Arquivos e Museus», com o objetivo de desenvolver, atualizar e consolidar conhecimentos e competências em Ciência da Informação adequados aos perfis profissionais emergentes. Esta apresentação 24x7 visa, assim, sintetizar as principais linhas de convergência estratégica e disciplinar em debate e apresentar os formatos epistemológico e pedagógico em desenvolvimento pelas referidas instituições., Actas do Congresso Nacional de Bibliotecários, Arquivistas e Documentalistas, N.º 14 (2023): Comunidades e Profissionais para o Futuro: Agir Hoje

O cumprimento da Agenda 2030 tem implicado um aumento da capacidade de alinhamento estratégico das bibliotecas, reconhecendo-se a heterogeneidade de situações existentes. Entre as perspetivas europeias, registam-se: a valorização dos contributos sociais e económicos e a sua avaliação; a proposta de criação de uma estratégia nacional de informação; ações de sensibilização e intervenção, abordagens teóricas integradoras, estudos de investigação e modelos de alinhamento estratégico. Apresenta-se o estudo realizado pelo CHAM – Centro de Humanidades como resposta à pergunta de investigação Como pode a normalização contribuir para o alinhamento estratégico do desempenho dos serviços de informação com os Objetivos do Desenvolvimento Sustentável?, por via de duas análises: Macro - examinando a estratégia de alinhamento da ISO com a Agenda 2030; e Micro - explorando normas de indicadores de desempenho que permitam a recolha de evidências. Foram examinados 12 indicadores para as nove metas do ODS 4 e os indicadores de desempenho da ISO 11620, identificando-se o desenvolvimento de competências como ponto de alinhamento estratégico. Debate-se o papel das normas ISO em modelos de alinhamento estratégico, apresentando os dois indicadores desenvolvidos – um, focado no desenvolvimento de competências de TIC pelas bibliotecas e o outro, centrado na literacia e numeracia funcionais dos seus utilizadores., Actas do Congresso Nacional de Bibliotecários, Arquivistas e Documentalistas, N.º 14 (2023): Comunidades e Profissionais para o Futuro: Agir Hoje

Graphical abstract, The new severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causes pathological pulmonary symptoms. Most efforts to develop vaccines and drugs against this virus target the spike glycoprotein, particularly its S1 subunit, which is recognised by angiotensin-converting enzyme 2. Here we use the in-house developed tool CaverDock to perform virtual screening against spike glycoprotein using a cryogenic electron microscopy structure (PDB-ID: 6VXX) and the representative structures of five most populated clusters from a previously published molecular dynamics simulation. The dataset of ligands was obtained from the ZINC database and consists of drugs approved for clinical use worldwide. Trajectories for the passage of individual drugs through the tunnel of the spike glycoprotein homotrimer, their binding energies within the tunnel, and the duration of their contacts with the trimer’s three subunits were computed for the full dataset. Multivariate statistical methods were then used to establish structure-activity relationships and select top candidate for movement inhibition. This new protocol for the rapid screening of globally approved drugs (4359 ligands) in a multi-state protein structure (6 states) showed high robustness in the rate of finished calculations. The protocol is universal and can be applied to any target protein with an experimental tertiary structure containing protein tunnels or channels. The protocol will be implemented in the next version of CaverWeb (https://loschmidt.chemi.muni.cz/caverweb/) to make it accessible to the wider scientific community.

Este artigo apresenta a experiência de construção de um modelo setorial de alinhamento de estratégias para contribuir para o desenvolvimento sustentável em Portugal. A proposta metodológica para alinhamento de estratégias das bibliotecas portuguesas face à Agenda 2030 é enquadrada numa perspetiva de Prática Baseada em Evidências e apoiada em ferramentas orientadoras, pretendendo dar resposta à questão de investigação: Como é que as bibliotecas podem recolher evidências e avaliar o seu contributo para o desenvolvimento sustentável? O modelo conceptual desenvolve-se em quatro etapas - Pré-planeamento e aprendizagem; Planear em alinhamento; Implementar; e Usar as evidências para defesa e promoção das bibliotecas -, tendo sido testado por profissionais de Informação Documentação e por alunos/as do Mestrado em Gestão e Curadoria de Informação (NOVA FCSH e NOVA IMS, Portugal). Em ambos os casos, desenvolveram-se competências e práticas de aprendizagem para (re)utilizar/adaptar indicadores e dados estatísticos, através da recolha, processamento e alinhamento estratégico de evidências.

Nesta mesa-redonda, foram discutidos, a partir dos pressupostos teóricos da Sociolinguística Histórica, os desafios encontrados pelos pesquisadores dessa área de estudo. Um desses desafios refere-se aos materiais utilizados como fonte de análise, uma vez que eles são predominantemente escritos e fragmentados. A fim de solucionar esses entraves, as debatedoras apontaram caminhos diversos, como a utilização de determinados gêneros textuais para a realização das investigações históricas. Nesta resenha, demos um maior enfoque à proposta de uso das peças teatrais e em como elas podem ser uma solução aos desafios da Sociolinguística Histórica. Dessa forma, nossa discussão irá se pautar, principalmente, em três questões apontadas por Berlinck: (i) a natureza dos textos que se pode considerar na pesquisa; (ii) as formas de compreender o contexto sócio-histórico da produção desses textos e (iii) as diferenças que podem resultar do estudo de fenômenos linguísticos em textos de naturezas distintas.

Este artigo apresenta os resultados finais de um estudo que reune tres geracoes de bibliotecarios/as num grupo de foco para debaterem as mudancas atuais dos comportamentos informacionais, nomeadamente os dilemas eticos introduzidos pelas novas temporalidades da informacao na memoria e morte digitais. As areas de investigacao prioritarias identificadas foram: (1) Perspetivas eticas, (2) Literacia digital, (3) Gestao de informacao pessoal e (4) Espaco biografico. As praticas de memorializacao foram consideradas necessarias, especialmente as memorias digitais e o storytelling digital na fase perimortem, os e-obituarios e a memorializacao online. A gestao dos legados digitais foi considerada uma area de negocio emergente para a qual se considera ser necessario existir normas e curadoria de informacao, enquanto garantia da integridade e da identidade digital. As interacoes tecnologicas anteriormente referidas assumem para este grupo um elemento de autorrepresentacao da identidade digital imortal.Palavras-chave: Comportamento informacional; Etica da informacao; Memoria digital; Morte digital.

Recent years have seen an explosion of interest in understanding the physicochemical parameters that shape enzyme evolution, as well as substantial advances in computational enzyme design. This review discusses three areas where evolutionary information can be used as part of the design process: (i) using ancestral sequence reconstruction (ASR) to generate new starting points for enzyme design efforts; (ii) learning from how nature uses conformational dynamics in enzyme evolution to mimic this process in silico; and (iii) modular design of enzymes from smaller fragments, again mimicking the process by which nature appears to create new protein folds. Using showcase examples, we highlight the importance of incorporating evolutionary information to continue to push forward the boundaries of enzyme design studies. Shared first authorship: Gaspar P. Pinto and Marina Corbella

O tema da avaliação de impactos em Serviços de informação tem vindo a ganhar relevância desde o aparecimento, em 2014, da norma internacional sobre Métodos e procedimentos para avaliar o impacto das bibliotecas - ISO 16394. A norma sugere como metodologias preferenciais as qualitativas, dando destaque à convergência de métricas nas áreas da avaliação do impacto nos indivíduos, impacto na instituição de tutela ou na comunidade e impacto social e definindo três métodos para a recolha de evidências: inferição, solicitação e observação. Tendo por base trabalho desenvolvido no âmbito da investigação sobre avaliação em Ciência da Informação, apresentam-se as estratégias seguidas no setor de Informação-Documentação, contemplando uma trajetória iniciada com abordagens experimentais até à estratégia atual de envolver os cidadãos e as cidadãs nas várias fases do processo avaliativo., Cadernos BAD, N.º 1-2 (2020)

In the process of understanding and redesigning the function of proteins in modern biochemistry, protein engineers are increasingly focusing on the exploration of regions in proteins called loops. Analyzing various characteristics of these regions helps the experts to design the transfer of the desired function from one protein to another. This process is denoted as loop grafting. As this process requires extensive manual treatment and currently there is no proper visual support for it, we designed LoopGrafter: a web-based tool that provides experts with visual support through all the loop grafting pipeline steps. The tool is logically divided into several phases, starting with the definition of two input proteins and ending with a set of grafted proteins. Each phase is supported by a specific set of abstracted 2D visual representations of loaded proteins and their loops that are interactively linked with the 3D view onto proteins. By sequentially passing through the individual phases, the user is shaping the list of loops that are potential candidates for loop grafting. In the end, the actual in-silico insertion of the loop candidates from one protein to the other is performed and the results are visually presented to the user. In this way, the fully computational rational design of proteins and their loops results in newly designed protein structures that can be further assembled and tested through in-vitro experiments. LoopGrafter was designed in tight collaboration with protein engineers, and its final appearance reflects many testing iterations. We showcase the contribution of LoopGrafter on a real case scenario and provide the readers with the experts' feedback, confirming the usefulness of our tool.

Dissertação de Mestrado apresentada no ISPA – Instituto Universitário para obtenção de grau de Mestre na especialidade de Psicologia Social e das Organizações. O presente estudo tem como foco a condução de uma investigação das competências de liderança e a sua evolução, através de um estudo de caso da personagem lendária do Rei Artur, com recurso a material cinematográfico para recolha de dados. O objetivo é aferir se existe evolução nas competências de liderança numa janela de tempo compreendida entre as décadas 50 e 2010, e verificar se existe congruência entre as competências identificadas nos artigos referentes a cada década e as competências demonstradas pelo Rei Artur nos filmes das décadas correspondentes. Este estudo também procura ampliar fontes teóricas para o estudo de liderança através do uso de material cinematográfico para realizar a análise. Os resultados são discutidos na ótica dos objetivos do estudo, bem como uma análise mais profunda sobre a evolução da liderança exibida ao longo das décadas e explicações para o desenvolvimento suportadas pela época em que se inserem. As implicações teóricas e práticas são discutidas. The present study conducts an investigation regarding leadership competencies and their evolution, through the case-study of a legendary figure, King Arthur, with aid of audiovisual material for data collection. The objective is to comprehend if there is a development in the leadership competencies in a time-window from the 50s up until the decade of 2010, and to verify if there is congruence between the identified competencies in each article regarding a specific decade and the competencies shown by King Arthur throughout the movies of the correspondent decades. This study tries to amplify the number of theoretical sources for the study of leadership using audiovisual material for the analysis. The results are discussed through the lenses of the study’s objetives, as well as a deeper analysis about the development of the competencies shown in the films, with explanations to support the behaviours shown.

The new severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causes pathological pulmonary symptoms. Most efforts to develop vaccines and drugs against this virus target the spike glycoprotein, particularly its S1 subunit, which is recognised by angiotensin-converting enzyme 2. Here we use the in-house developed tool CaverDock to perform virtual screening against spike glycoprotein using a cryogenic electron microscopy structure (PDB-ID: 6VXX) and the representative structures of five most populated clusters from a previously published molecular dynamics simulations. The dataset of ligands was obtained from the ZINC database and consists of drugs approved for clinical use worldwide. Trajectories for the passage of individual drugs through the tunnel of the spike glycoprotein homotrimer, their binding energies within the tunnel, and the duration of their contacts with the trimer’s three subunits were computed for the full dataset. Multivariate statistical methods were then used to establish structure-activity relationships and select top candidate molecules. This new protocol for rapid screening of globally approved drugs (4359 ligands) in a multi-state protein structure (6 states) required a total of 26,148 calculations and showed high robustness. The protocol is universal and can be applied to any target protein with an experimental tertiary structure containing protein tunnels or channels. The protocol will be implemented in the next version of CaverWeb (https://loschmidt.chemi.muni.cz/caverweb/) to make it accessible to the wider scientific community

Insertion-deletion mutations are sources of major functional innovations in naturally evolved proteins, but directed evolution methods rely primarily on substitutions. Here, we report a powerful strategy for engineering backbone dynamics based on InDel mutagenesis of a stable and evolvable template, and its validation in application to a thermostable ancestor of haloalkane dehalogenase and Renilla luciferase. First, extensive multidisciplinary analysis linked the conformational flexibility of a loop-helix fragment to binding of the bulky substrate coelenterazine. The fragment’s key role in extant Renilla luciferase was confirmed by transplanting it into the ancestor. This increased its catalytic efficiency 7,000-fold, and fragment-containing mutants showed highly stable glow-type bioluminescence with 100-fold longer half-lives than the flash-type Renilla luciferase RLuc8, thereby addressing a limitation of a popular molecular probe. Thus, our three-step approach: (i) constructing a robust template, (ii) mapping functional regions by backbone mutagenesis, and (iii) transplantation of a dynamic feature, provides a potent strategy for discovering protein modifications with globally disruptive but functionally innovative effects.

Protein dynamics are often invoked in explanations of enzyme catalysis, but their design has proven elusive. Here we track the role of dynamics in evolution, starting from the evolvable and thermostable ancestral protein AncHLD-RLuc which catalyses both dehalogenase and luciferase reactions. Insertion-deletion (InDel) backbone mutagenesis of AncHLD-RLuc challenged the scaffold dynamics. Screening for both activities reveals InDel mutations localized in three distinct regions that lead to altered protein dynamics (based on crystallographic B-factors, hydrogen exchange, and molecular dynamics simulations). An anisotropic network model highlights the importance of the conformational flexibility of a loop-helix fragment of Renilla luciferases for ligand binding. Transplantation of this dynamic fragment leads to lower product inhibition and highly stable glow-type bioluminescence. The success of our approach suggests that a strategy comprising (i) constructing a stable and evolvable template, (ii) mapping functional regions by backbone mutagenesis, and (iii) transplantation of dynamic features, can lead to functionally innovative proteins., Directed evolution commonly relies on point mutations but InDels frequently occur in evolution. Here the authors report a protein-engineering framework based on InDel mutagenesis and fragment transplantation resulting in greater catalysis and longer glow-type bioluminescence of the ancestral luciferase.

Purpose The purpose of this paper is to discuss emerging practices in open evaluation, namely, the concept of co-evaluation and how research on evaluation developed within information science can contribute to enhance stakeholders and citizens’ involvement in open science. Design/methodology/approach A meta-evaluative and transdisciplinary approach – directed toward the intersection between information science, evaluation, competences management, sustainability transitions management and participatory methodologies – provided the basis for the identification and subsequent reflection on the levels of stakeholder participation embedded into ISO 16439’s (2014) methods for assessing the impact of libraries and on the domains and competences to be mobilized for (co)evaluation. The contributions of Engaged 2020 Action Catalogue, as well as several taxonomies of evaluator competences and the Council of Europe’s (2016) conceptual model of competences for a democratic culture were particularly relevant for this (re)construction process. Findings Two results of the line of research carried out since 2012 at the Faculty of Social Sciences and Humanities of the Universidade NOVA de Lisboa (Portugal) can significantly contribute to improve stakeholders’ participation in Open Science: ISO 16439’s systematization of methods and procedures for assessing the impact of libraries and the (co-)evaluation competency framework. Originality/value This paper presents the transdisciplinary concept of co-evaluation and examines the current epistemological challenges to science by analyzing the general tendency to openness through the lens of research on evaluation and participatory methods developed within information science.

No abstract.

Organophosphate-degrading enzyme from Agrobacterium radiobacter P230 exhibits promiscuity, not only in the reactions it catalyzes, but also in the metals it uses to catalyze those reactions. Here, three different binuclear metal centers were studied: di-CdII , di-MnII and ZnII -FeII . This enzyme uses these metal centers for hydrolyzing trimethyl- and dimethyl-phosphates. Both mechanisms were studied at DFT level of theory using a cluster model approach. The ground spin state was determined for each enzyme. The outcomes confirmed that the hydrolysis of phosphotriester is faster than that of phosphodiester and in some case the phosphodiesterase reaction does not occur. The computed activation energies are in agreement with previous experimental results for phosphotriesterase enzymes.

http://dx.doi.org/10.5007/1518-2924.2017v22n49p142Refletindo as atuais tendências nas políticas de modernização administrativa nos organismos governamentais, apresentam-se e discutem-se os recentes resultados de um relatório prospetivo para as bibliotecas, realizado em Portugal, no âmbito das atribuições da Direção-Geral da Qualificação dos Trabalhadores em Funções Públicas (INA). Este documento de orientação estratégica foi desenvolvido por um grupo de especialistas em gestão de informação, utilizando as metodologias de estudos do futuro e análise de stakeholders, tendo como objetivos contribuir para a construção de uma política nacional de informação que integre o papel e a estratégia das Bibliotecas da Administração Central do Estado, promovendo o reconhecimento das práticas de gestão de informação necessárias na Administração Pública e debatendo o seu valor e o impacto para as várias partes interessadas.

Graphical abstract, Transport of ligands between bulk solvent and the buried active sites is a critical event in the catalytic cycle of many enzymes. The rational design of transport pathways is far from trivial due to the lack of knowledge about the effect of mutations on ligand transport. The main and an auxiliary tunnel of haloalkane dehalogenase LinB have been previously engineered for improved dehalogenation of 1,2-dibromoethane (DBE). The first chemical step of DBE conversion was enhanced by L177W mutation in the main tunnel, but the rate-limiting product release was slowed down because the mutation blocked the main access tunnel and hindered protein dynamics. Three additional mutations W140A + F143L + I211L opened-up the auxiliary tunnel and enhanced the product release, making this four-point variant the most efficient catalyst with DBE. Here we study the impact of these mutations on the catalysis of bulky aromatic substrates, 4-(bromomethyl)-6,7-dimethoxycoumarin (COU) and 8-chloromethyl-4,4′-difluoro-3,5-dimethyl-4-bora-3a,4a-diaza-s-indacene (BDP). The rate-limiting step of DBE conversion is the product release, whereas the catalysis of COU and BDP is limited by the chemical step. The catalysis of COU is mainly impaired by the mutation L177W, whereas the conversion of BDP is affected primarily by the mutations W140A + F143L + I211L. The combined computational and kinetic analyses explain the differences in activities between the enzyme-substrate pairs. The effect of tunnel mutations on catalysis depends on the rate-limiting step, the complementarity of the tunnels with the substrates and is clearly specific for each enzyme-substrate pair.

O debate internacional em torno das novas competências de informação-documentação é uma necessidade da profissão com reflexos nas práticas profissionais, papéis e empregos, a par dos modelos de fomação no ensino superior. Assiste-se a uma fase intensa de reconfiguração da profissão, com vários intervenientes a participar. Nesse âmbito, a ação das políticas e estratégias europeias tem sido pouco relacionada com as propostas resultantes dos países, em parte devido à dispersão de modelos de ensino existente nas universidades europeias. Para compreender o seu papel neste debate, é necessário torná-lo evidente. Tendo como objetivo partilhar uma reflexão de carácter exploratório, foram identificadas e sistematizadas, através da revisão da literatura, as principais perspetivas, estratégias e posicionamentos europeus diante do tema. Destacam-se os posicionamentos das associações europeias, com especial destaque para o quadro de competências proposto pela Task Force on Librarians’ Competencies in Support of e-Research and Scholarly Communication. Conclui-se que o ritmo de reconfiguração profissional beneficia das atuais políticas púlicas europeias para a ciência aberta e para as competências digitais, ao criar novas oportunidades de perfis profissionais, ao aceler as necessidades do mercado de trabalho e ao criar a necessidade de consolidar uma visão para a ciência da informação no ensino superior.

Caver Web 1.0 is a web server for comprehensive analysis of protein tunnels and channels, and study of the ligands’ transport through these transport pathways. Caver Web is the first interactive tool allowing both the analyses within a single graphical user interface. The server is built on top of the abundantly used tunnel detection tool Caver 3.02 and CaverDock 1.0 enabling the study of the ligand transport. The program is easy-to-use as the only required inputs are a protein structure for a tunnel identification and a list of ligands for the transport analysis. The automated guidance procedures assist the users to set up the calculation in a way to obtain biologically relevant results. The identified tunnels, their properties, energy profiles and trajectories for ligands’ passages can be calculated and visualized. The tool is very fast (2–20 min per job) and is applicable even for virtual screening purposes. Its simple setup and comprehensive graphical user interface make the tool accessible for a broad scientific community. The server is freely available at https://loschmidt.chemi.muni.cz/caverweb. Caver Web 1.0 je webový server pro komplexní analýzu tunelů a kanálů v proteinech a pro studium transportu ligandu přes tyto transportní cesty. Caver Web je první interaktivní nástroj umožňující obě analýzy v jednom grafickém uživatelském rozhraní. Server je vybudován nad hojně užívaným nástrojem pro detekci tunelů Caver 3.02 a nad CaverDock 1.0 umožňujícím studium transportu ligandů. Program se snadno ovládá, jelikož vyžaduje pouze strukturu proteinu pro identifikaci tunelů a seznam ligandů pro analýzu transportu. Procedury pro automatické nastavení výpočtů asistují uživatelům tak, aby získali biologicky relevantní výsledky. Identifikované tunely, jejich vlastnosti, energetické profily a trajektorie průchodů ligandů mohou být spočítány a vizualizovány. Nástroj je velmi rychlý (2-20 minut na úlohu) a je použitelný dokonce pro virtuální screening. Jeho snadné nastavení a ucelené grafické rozhraní dělá nástroj přístupným pro širokou vědeckou komunitu. Server je volně k dispozici na https://loschmidt.chemi.muni.cz/caverweb.

Enzymes are the natural catalysts that execute biochemical reactions upholding life. Their natural effectiveness has been fine-tuned as a result of millions of years of natural evolution. Such catalytic effectiveness has prompted the use of biocatalysts from multiple sources on different applications, including the industrial production of goods (food and beverages, detergents, textile, and pharmaceutics), environmental protection, and biomedical applications. Natural enzymes often need to be improved by protein engineering to optimize their function in non-native environments. Recent technological advances have greatly facilitated this process by providing the experimental approaches of directed evolution or by enabling computer-assisted applications. Directed evolution mimics the natural selection process in a highly accelerated fashion at the expense of arduous laboratory work and economic resources. Theoretical methods provide predictions and represent an attractive complement to such experiments by waiving their inherent costs. Computational techniques can be used to engineer enzymatic reactivity, substrate specificity and ligand binding, access pathways and ligand transport, and global properties like protein stability, solubility, and flexibility. Theoretical approaches can also identify hotspots on the protein sequence for mutagenesis and predict suitable alternatives for selected positions with expected outcomes. This review covers the latest advances in computational methods for enzyme engineering and presents many successful case studies.

A proposito do lancamento do LabX em outubro de 2016, debate-se a pertinencia de se realizar investigacao em torno do funcionamento das Bibliotecas da Administracao Central do Estado, ligada ao envolvimento dos cidadaos na investigacao, concecao e experimentacao de novas ideias para a modernizacao administrativa em Portugal. Apresenta-se uma sintese de estudos realizados no âmbito da convergencia das politicas para a sociedade de informacao e para a modernizacao administrativa em Portugal desde 1997, focalizando nos resultados do ultimo estudo realizado em 2015, em que se discutiu uma reflexao estrategica envolvendo quatro grupos de stakeholders e 28 organismos em workshops de futuro, seguida da analise do seu posicionamento. Face aos quatro cenarios resultantes: interesse e colaboracao; condicoes diferenciadas e distanciamento, interesse e consolidacao dos papeis das secretarias gerais; interesse no desenvolvimento de uma politica e estrategia para o setor, equaciona-se se sera esta fase de envolvimento do cidadao na investigacao a etapa necessaria para a mudanca. Palavras-chave: Bibliotecas; Investigacao-Acao; Modernizacao administrativa; Sociedade de Informacao

Enzymes are efficient and specific catalysts for many essential reactions in biotechnological and pharmaceutical industries. Many times, the natural enzymes do not display the catalytic efficiency, stability or specificity required for these industrial processes. The current enzyme engineering methods offer solutions to this problem, but they mainly target the buried active site where the chemical reaction takes place. Despite being many times ignored, the tunnels and channels connecting the environment with the active site are equally important for the catalytic properties of enzymes. Changes in the enzymatic tunnels and channels affect enzyme activity, specificity, promiscuity, enantioselectivity and stability. This review provides an overview of the emerging field of enzyme access tunnel engineering with case studies describing design of all the aforementioned properties. The software tools for the analysis of geometry and function of the enzymatic tunnels and channels and for the rational design of tunnel modifications will also be discussed. The combination of new software tools and enzyme engineering strategies will provide enzymes with access tunnels and channels specifically tailored for individual industrial processes.

Tyrosine ammonia lyase (TAL) catalyzes the deamination of tyrosine to p-coumaric acid in purple phototropic bacteria and Actinomycetales. The enzyme is used in bioengineering and has the potential to be used industrially. It belongs to a family of enzymes that uses a 4-methylidene-imidazole-5-one (MIO) cofactor to catalyze the deamination amino acids. In the present work, we used a QM/MM and a QM cluster models of TAL to explore two putative reaction paths for its catalytic mechanism. Part of the N-MIO mechanism was previously studied by computational methods. We improved on previous studies by using a larger, more complete model of the enzyme, and by describing the complete reaction path. The activation energy for this mechanism, in agreement with the previous study, is 28.5 kcal/mol. We also found another reaction path that has overall better kinetics and reaches the products in a single reaction step. The barrier for this Single-Step mechanism is 16.6 kcal/mol, which agrees very well with the experimental kcat of 16.0 kcal/mol. The geometrical parameters obtained for the cluster and QM/MM models are very similar, despite differences in the relative energies. This means that both approaches are capable of describing the correct catalytic path of TAL.

Organophosphate-degrading enzyme from Agrobacterium radiobacter P230 exhibits promiscuity, not only in the reactions it catalyzes, but also in the metals it uses to catalyze those reactions. Here, three different binuclear metal centers were studied: di-Cd

Purpose – The purpose of this paper is to characterize performance evaluation dynamics developed in Lisbon Municipal Libraries Network (LMLN) over a two-decade period (1989-2009), using a specific model and tools of (meta-)analysis. Design/methodology/approach – Based on a methodology eminently qualitative supported by a combination of research methods (literature review, construction and application of conceptual models for analysis and case study), the author examined LMLN's performance evaluation progress, focusing on the diachronic study of evaluative processes – the performance evaluation dynamics. Findings – Between 1989 and 2009, LMLN developed four main performance evaluation dynamics. The most significant results that emerged from the examination of these dynamics relate to the following elements of the model of analysis Dynamics and Impacts of Library Performance Evaluation (DILPE): evaluation objects and methods; organization; and dissemination of results. The study also emphasized the importance of some factors to dynamics sustainability: the presence of a permanent coordination team, in the direct dependency of the head of library services, with the right competences; the existence of a culture of assessment; and the commitment of leadership with performance evaluation. Originality/value – The meta-evaluative approach and particularly the focus on the long-term development of evaluative theories and practices, contributes to the enlargement of the international corpus on library performance evaluation. On the other hand, the analytical model and conceptual tools created might be useful to other researchers/practitioners willing to meta-evaluate library performance evaluation dynamics.

We have resurrected a bifunctional ancestral enzyme that existed prior to the functional diversification into haloalkane dehalogenases (EC 3.8.1.5) and light emitting Renilla luciferase (EC 1.13.12.5). This ancestor, which exhibited markedly enhanced thermal stability, was subjected to InDel mutagenesis to uncover molecular determinants important for the evolution of luciferase activity. Generated libraries were screened and the best hits carrying alterations in three hot-spot regions were characterized. Unexpectedly, the most potent hits contained insertion/substitution events in a most flexible region of the cap domain, as evidenced by biochemical and structural analyses. Indication that protein conformational dynamics plays an important role in luciferase reaction was further supported by molecular dynamics simulations, hydrogen-deuterium exchange analysis and transient kinetics. Collectively, we reveal molecular determinants required for evolvability of luciferase activity and propose a new design to switch enzyme functions by engineering of flexible elements.