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Computational development of aryl sulfone compounds as potential NNRTIs

Zhang et al. | Oct 12, 2022

Computational development of aryl sulfone compounds as potential NNRTIs

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are allosteric inhibitors that bind to the HIV reverse transcriptase and prevent replication. Indolyl aryl sulfones (IAS) and IAS derivatives have been found to be highly effective against mutant strains of HIV-1 reverse transcriptase. Here, we analyzed molecules designed using aryl sulfone scaffolds paired to cyclic compounds as potential NNRTIs through the computational design and docking of 100 novel NNRTI candidates. Moreover, we explored the specific combinations of functional groups and aryl sulfones that resulted in the NNRTI candidates with the strongest binding affinity while testing all compounds for carcinogenicity. We hypothesized that the combination of an IAS scaffold and pyrimidine would produce the compounds with the best binding affinity. Our hypothesis was correct as the series of molecules with an IAS scaffold and pyrimidine exhibited the best average binding affinity. Additionally, this study found 32 molecules designed in this procedure with higher or equal binding affinities to the previously successful IAS derivative 5-bromo-3-[(3,5-dimethylphenyl)sulfonyl]indole-2-carboxyamide when docked to HIV-1 reverse transcriptase.

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An analysis of the distribution of microplastics along the South Shore of Long Island, NY

Sanderson et al. | Sep 21, 2020

An analysis of the distribution of microplastics along the South Shore of Long Island, NY

This study is focused on the distribution of microplastics in Long Island, NY. Microplastics are plastic particles that measure less than 5 mm in length and pose an environmental risk due to their size, composition, and ubiquitous location in the marine environment. Focusing on the South Shore of Long Island, the authors investigated the locations and concentrations of microplastics at four locations along the shore line. While they did not find significant differences in the number of microplastics per location, there were microplastics at all four locations. This finding is important to drive future research and environmental policy as well.

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More Efficient Helicopter Blades Based on Whale Tubercles

Weitzman et al. | Dec 22, 2013

More Efficient Helicopter Blades Based on Whale Tubercles

Biomimicry is the practice of applying models and systems found in nature to improve the efficiency and usefulness of human technologies. In this study, the authors designed helicopter blades with tubercle structures similar to those found on the tails of humpback whales. The authors found that certain arrangements of these tubercle structures improved the windspeed and efficiency of a model helicopter.

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A comparative study on the suitability of virtual labs for school chemistry experiments

Praveen et al. | Aug 22, 2022

A comparative study on the suitability of virtual labs for school chemistry experiments

Virtual labs have been gaining popularity over the last few years, especially during the worldwide lockdown due to the COVID-19 pandemic. In this study, the suitability of virtual labs for school chemistry experiments is addressed and their effectiveness is compared to traditional physical lab experiments by focusing on physical and human resources, convenience, cost, safety, and time involved as well as topic "matter".

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How Ya Doin'? with COVID-19

Kung et al. | Dec 02, 2021

How Ya Doin'? with COVID-19

In this study, the authors survey students and adults about how the COVID-19 pandemic has impacted their sleep patterns, eating habits, mood, physical activity, and screen time.

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Comparing the Biodegradability of Petroleum-based Plastic with a Novel, Sustainable Bio-plastic Alternative

Van Note et al. | Dec 02, 2020

Comparing the Biodegradability of Petroleum-based Plastic with a Novel, Sustainable Bio-plastic Alternative

In this research, a novel bioplastic inclusive of bamboo tannins and chitosan is selected from more than 60 trial formula variations based on resulting strength, fatigue, and transparency attributes. The biodegradability of the finalized bioplastic is compared to that of conventional polyethylene, in addition to investigating its solubility and water absorbance. This research displays the potential of a legitimate, fully biodegradable plastic alternative to current marketplace bioplastics.

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Effects of Ocean Acidification on Marine Calcium Carbonate

Prahalad et al. | Jul 31, 2020

Effects of Ocean Acidification on Marine Calcium Carbonate

Industrialization has transformed human life and improved it for many. Nonetheless, a side effect has been an increase in chemical waste, which when not disposed of properly, has detrimental effects on surrounding habitats. An increase in ocean acidification could potentially affect many forms of life, disrupting the ecological balance in unforeseeable ways. In this article the authors explore the effect of acidification on corals and shells, and observe that an increase in ocean acidity has a significant effect on corals, but not shells. This illustrates how acidification could negatively affect marine life, and calls our attention to managing the factors that contribute to increasing the pH of the Earth's water bodies.

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Ribosome distribution affects stalling in amino-acid starved cancer cells

Deng et al. | Jan 07, 2022

Ribosome distribution affects stalling in amino-acid starved cancer cells

In this article, the authors analyzed ribosome profiling data from amino acid-starved pancreatic cancer cells to explore whether the pattern of ribosome distribution along transcripts under normal conditions can predict the degree of ribosome stalling under stress. The authors found that ribosomes in amino acid-deprived cells stalled more along elongation-limited transcripts. By contrast, they observed no relationship between read density near start and stop and disparities between mRNA sequencing reads and ribosome profiling reads. This research identifies an important relationship between read distribution and propensity for ribosomes to stall, although more work is needed to fully understand the patterns of ribosome distribution along transcripts in ribosome profiling data.

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Propagation of representation bias in machine learning

Dass-Vattam et al. | Jun 10, 2021

Propagation of representation bias in machine learning

Using facial recognition as a use-case scenario, we attempt to identify sources of bias in a model developed using transfer learning. To achieve this task, we developed a model based on a pre-trained facial recognition model, and scrutinized the accuracy of the model’s image classification against factors such as age, gender, and race to observe whether or not the model performed better on some demographic groups than others. By identifying the bias and finding potential sources of bias, his work contributes a unique technical perspective from the view of a small scale developer to emerging discussions of accountability and transparency in AI.

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