Scientists are required to communicate science and research not only to other experts in the field, but also to scientists and experts from other fields, as well as to the public and policymakers. One fundamental suggestion when communicating with non-experts is to avoid professional jargon. However, because they are trained to speak with highly specialized language, avoiding jargon is difficult for scientists, and there is no standard to guide scientists in adjusting their messages. In this research project, we present the development and validation of the data produced by an up-to-date, scientist-friendly program for identifying jargon in popular written texts, based on a corpus of over 90 million words published in the BBC site during the years 2012–2015. The validation of results by the jargon identifier, the De-jargonizer, involved three mini studies: (1) comparison and correlation with existing frequency word lists in the literature; (2) a comparison with previous research on spoken language jargon use in TED transcripts of non-science lectures, TED transcripts of science lectures and transcripts of academic science lectures; and (3) a test of 5,000 pairs of published research abstracts and lay reader summaries describing the same article from the journals PLOS Computational Biology and PLOS Genetics. Validation procedures showed that the data classification of the De-jargonizer significantly correlates with existing frequency word lists, replicates similar jargon differences in previous studies on scientific versus general lectures, and identifies significant differences in jargon use between abstracts and lay summaries. As expected, more jargon was found in the academic abstracts than lay summaries; however, the percentage of jargon in the lay summaries exceeded the amount recommended for the public to understand the text. Thus, the De-jargonizer can help scientists identify problematic jargon when communicating science to non-experts, and be implemented by science communication instructors when evaluating the effectiveness and jargon use of participants in science communication workshops and programs.
Evidence from cross section data indicates that ubiquitin +13 ions lose their secondary and tertiary structure in mass spectrometric experiments. These transitions from the folded state into the near linear final structure occur at the experimental temperatures on time scales that are far too long for conventional molecular dynamics simulations. In this study, an approach to mass spectrometric unfolding processes is developed and a detailed application to an ubiquitin +13 ion system is presented. The approach involves a sequence of molecular dynamics simulations at gradually increasing temperatures leading to identification of major intermediate states, and the unfolding pathway. The unfolding rate at any temperature can then be calculated by a Rice-Ramsperger-Kassel (RRK) approach. For ubiquitin +13, three interesting intermediate states were found and the final near linear geometry was computed. The several relevant energy barriers calculated for the process are in the range of 7 to 15 kcal mol(-1). The unfolding time scale at 300 K was computed to be 2 ms. Cross section calculations using a hard sphere scattering model were carried out for the final structure and found to be in good accord with the results of electrospray experiments supporting the theoretical model used. The approach employed here should be applicable to any other solvent-free protein system.
Stem cell dynamics in vivo are often being studied by lineage tracing methods. Our laboratory has previously developed a retrospective method for reconstructing cell lineage trees from somatic mutations accumulated in microsatellites. This method was applied here to explore different aspects of stem cell dynamics in the mouse colon without the use of stem cell markers. We first demonstrated the reliability of our method for the study of stem cells by confirming previously established facts, and then we addressed open questions. Our findings confirmed that colon crypts are monoclonal and that, throughout adulthood, the process of monoclonal conversion plays a major role in the maintenance of crypts. The absence of immortal strand mechanism in crypts stem cells was validated by the age-dependent accumulation of microsatellite mutations. In addition, we confirmed the positive correlation between physical and lineage proximity of crypts, by showing that the colon is separated into small domains that share a common ancestor. We gained new data demonstrating that colon epithelium is clustered separately from hematopoietic and other cell types, indicating that the colon is constituted of few progenitors and ruling out significant renewal of colonic epithelium from hematopoietic cells during adulthood. Overall, our study demonstrates the reliability of cell lineage reconstruction for the study of stem cell dynamics, and it further addresses open questions in colon stem cells. In addition, this method can be applied to study stem cell dynamics in other systems.
The COVID-19 pandemic caused by the SARS-CoV-2 requires a fast development of antiviral drugs. SARS-CoV-2 viral main protease (Mpro, also called 3C‐like protease, 3CLpro) is a potential target for drug design. Crystal and co-crystal structures of the SARS-CoV-2 Mpro have been solved, enabling the rational design of inhibitory compounds. In this study we analyzed the available SARS-CoV-2 and the highly similar SARS-CoV-1 crystal structures. We identified within the active site of the Mpro, in addition to the inhibitory ligands’ interaction with the catalytic C145, two key H-bond interactions with the conserved H163 and E166 residues. Both H-bond interactions are present in almost all co-crystals and are likely to occur also during the viral polypeptide cleavage process as suggested from docking of the Mpro cleavage recognition sequence. We screened in silico a library of 6900 FDA-approved drugs (ChEMBL) and filtered using these key interactions and selected 29 non-covalent compounds predicted to bind to the protease. Additional screen, using DOCKovalent was carried out on DrugBank library (11,414 experimental and approved drugs) and resulted in 6 covalent compounds. The selected compounds from both screens were tested in vitro by a protease activity inhibition assay. Two compounds showed activity at the 50 µM concentration range. Our analysis and findings can facilitate and focus the development of highly potent inhibitors against SARS-CoV-2 infection.
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