Abstract. This article presents the project, construction, and validation of a tool to support the process of teaching and learning logic and programming for beginners. The conception of the research is fundamentally based on concepts and approaches of learning applied in a Web IntroduçãoOs conteúdos abordados na disciplina Algoritmos e Programação são considerados de extrema importância para o êxito na formação de alunos que ingressam em cursos na área de tecnologia, nos diversos níveis do ensino como: técnicos, tecnológicos e bacharelados. Os conhecimentos adquiridos nesta disciplina vão da lógica de programação ao entendimento de conceitos e da abstração necessária para a resolução de problemas, conhecimentos necessários para a formação de alunos da área de computação e afins.O objetivo principal abordado no estudo de algoritmos é reconhecer os conceitos básicos para o seu desenvolvimento, fornecendo ao aluno uma visão crítica e

The main-protease (M pro ) catalyzes a crucial step for the SARS-CoV-2 life cycle. The recent SARS-CoV-2 presents the main protease (M CoV2 pro ) with 12 mutations compared to SARS-CoV (M CoV1 pro ). Recent studies point out that these subtle differences lead to mobility variances at the active site loops with functional implications. We use metadynamics simulations and a sort of computational analysis to probe the dynamic, pharmacophoric and catalytic environment differences between the monomers of both enzymes. So, we verify how much intrinsic distinctions are preserved in the functional dimer of M CoV2 pro , as well as its implications for ligand accessibility and optimized drug screening. We find a significantly higher accessibility to open binding conformers in the M CoV2 pro monomer compared to M CoV1 pro . A higher hydration propensity for the M CoV2 pro S2 loop with the A46S substitution seems to exercise a key role. Quantum calculations suggest that the wider conformations for M CoV2 pro are less catalytically active in the monomer. However, the statistics for contacts involving the N-finger suggest higher maintenance of this activity at the dimer. Docking analyses suggest that the ability to vary the active site width can be important to improve the access of the ligand to the active site in different ways. So, we carry out a multiconformational virtual screening with different ligand bases. The results point to the importance of taking into account the protein conformational multiplicity for new promissors anti M CoV2 pro ligands. We hope these results will be useful in prospecting, repurposing and/or designing new anti SARS-CoV-2 drugs. Communicated by Ramaswamy H. Sarma

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Este artigo tem por objetivo apresentar a proposta de um Portal Web como um Objeto de Aprendizagem (OA) para o apoio ao ensino em uma disciplina de Algoritmos e Programação. O estudo, aqui descrito, partiu de um levantamento teórico sobre reconhecidos conceitos na área de educação, os quais serviram de base para a construção do Portal, passando pelo estudo e definição das tecnologias a serem adotadas na implementação desta solução. Por fim, um experimento de avaliação do protótipo do Portal foi realizado por alunos e professores de disciplinas que envolvem algoritmos e linguagens de programação. A análise dos resultados permitiram inferir que o projeto atende as expectativas iniciais do público que utilizou o sistema.

In Bioinformatics, review of the state of the art about computational tools, including the interpretation of generated outputs and the restrictions of each software, contributes for choosing the best application to a specific problem. This way, an important research topic is the study of the impact of mutations in the treatment of complex diseases. Mutations have fundamental roles in evolution by introducing diversity into genomes, however, they can affect protein stability. Actually, researchers need accurate computational tools for prediction of how single point amino acid mutations affect the stability of a protein structure. Recent works show significant advances in predicting stability upon point mutation. This paper presents an evaluation of computational tools for thermodynamics and structural analysis of protein stability upon point mutation prediction. We choose to evaluate for thermodynamic analysis the software CUPSAT (Cologne University Protein Stability Analysis Tool) and mCSM (mutation Cutoff Scanning Matrix), and for structural analysis the software FoldX and Modeller. These software were chosen these software due to their popularity in this type of analyzes. In our proposed evaluation we verified the software outputs and evaluated the proximity to experimental results. As a case study we selected a set of 25 proteins extracted from: (i) MutaProt, which analyses pairs of PDB files whose members differ in one, or two, amino acids; (ii) ProTherm, database that contain experimentally determined thermodynamic parameters of protein stability. Each mutation in the datasets has attributes, as: PDB code, mutation, solvent accessibility, pH value, temperature and energy change (ΔΔG). A stability prediction model was successfully created, and the majority of the point mutations were predicted successfully having a high correlation and low standard error.