Cyborged ecosystems:Scenario planning and Participatory Technology Assessment of a potentially Rosennean-complex technology

Public involvement in technology policy making is particularly relevant because technological development is now reaching into virtually all planetary systems. The advent of Genetically Modified Organisms (GMO) for human food is particularly controversial, and it also raises questions about related technological-based potential products such as cyborged organisms in general. The research question in the present study is, what are the results of a Participatory Technology Assessment of cyborged ecosystems? The method utilized is Participatory Technology Assessment, implemented through scenario planning. The result of the study was three core themes: superfluous technology, dangerous tampering, and potential public health consequences. Resonances were observed between answers by laypersons and experts, indicating that they recognized the same issues but expressed themselves using different vocabularies and with different levels or types of understanding. Criteria are needed to ensure the public is able to engage in policy decisions that involve Rosennean-complex technologies

Computational Repurposing of Mitoxantrone-Related Structures against Monkeypox Virus : A Molecular Docking and 3D Pharmacophore Study

Funding: B.F.M. acknowledges national funds from the Portuguese FCT—Fundação para a Ciência e a Tecnologia, I.P., within the projects UIDB/04564/2020 and UIDP/04564/2020.Peer reviewedPublisher PD

Computational Repurposing of Mitoxantrone-Related Structures against Monkeypox Virus : A Molecular Docking and 3D Pharmacophore Study

Acknowledgments: A sincere thanks to P.S. Oberoi (I.C.A.R, N.D.R.I., India) and Rishi Vachaspathy Astakala (Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, UK) for their constructive suggestions. Additionally, thank Nidhan Singh Oberoi and Albrn Care, India. Funding: B.F.M. acknowledges national funds from the Portuguese FCT—Fundação para a Ciência e a Tecnologia, I.P., within the projects UIDB/04564/2020 and UIDP/04564/2020.Peer reviewedPublisher PD

Modeling Soft Supramolecular Nanostructures by Molecular Simulations

The design and assembly of soft supramolecular structures based on small building blocks are governed by non-covalent interactions, selective host-guest interactions, or a combination of different interaction types. There is a surprising number of studies supporting the use of computational models for mimicking supramolecular nanosystems and studying the underlying patterns of molecular recognition and binding, in multi-dimensional approaches. Based on physical properties and mathematical concepts, these models are able to provide rationales for the conformation, solvation and thermodynamic characterization of this type of systems. Molecular dynamics (MD), including free-energy calculations, yield a direct coupling between experimental and computational investigation. This chapter provides an overview of the available MD-based methods, including path-based and alchemical free-energy calculations. The theoretical background is briefly reviewed and practical instructions are introduced on the selection of methods and post-treatment procedures. Relevant examples in which non-covalent interactions dominate are presented

Optical Excitations of Chlorophyll a and b Monomers and Dimers

11 pages, 9 figuresPreprin

Structure-Based Design, Synthesis and Bioactivity of a New Anti-TNFα Cyclopeptide

As opposed to small molecules, macrocyclic peptides possess a large surface area and are recognised as promising candidates to selectively treat diseases by disrupting specific protein–protein interactions (PPIs). Due to the difficulty in predicting cyclopeptide conformations in solution, the de novo design of bioactive cyclopeptides remains significantly challenging. In this study, we used the combination of conformational analyses and molecular docking studies to design a new cyclopeptide inhibitor of the interaction between the human tumour necrosis factor alpha (TNFα) and its receptor TNFR-1. This interaction is a key in mediating the inflammatory response to tissue injury and infection in humans, and it is also an important causative factor of rheumatoid arthritis, psoriasis and inflammatory bowel disease. The solution state NMR structure of the cyclopeptide was determined, which helped to deduce its mode of interaction with TNFα. TNFα sensor cells were used to evaluate the biological activity of the peptide