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Here, based on the identification of androgapholide as a potential therapeutic treatment against cancer, Alzheimer's disease, diabetes, and multiple sclerosis, due to its ability to inhibit a signaling pathway in immune system function, the authors sought ways to optimize the natural product human systems by manipulating its chemical structure. Through the semisynthesis of a natural product along with computational studies, the authors developed an understanding of the kinetic mechanisms of andrographolide and semisynthetic analogs in the context of Michael additions.

This study examined the impact of erosion on the performance of a triangular aerofoil at a low Reynolds number (Re = 10,000), relevant for harsh conditions like those on Mars.

The use of gamification in cybersecurity education, particularly through capture-the-flag competitions, involves scoring challenges based on their difficulty and the number of teams that solve them. The study investigated how changing the scoring formulas affects competition outcomes, predicting that different formulas would alter score distributions.

Quantum computers can perform computational tasks beyond the capability of classical computers, such as simulating quantum systems in materials science and chemistry. Quantum teleportation is the transfer of quantum information across distances, relying on entangled states generated by quantum computing. We sought to mitigate the error of quantum teleportation which was simulated on IBM cloud quantum computers.

In this study, the authors determined whether tautomerization dynamics in protic and aprotic solvents displayed differences in reaction rates and in the proportion of the keto and enol tautomers present.

Elevated acetylcholinesterase (AChE) activity contributes to cognitive decline and neurodegenerative diseases such as Alzheimer’s, motivating the search for more effective inhibitors with better bioavailability. This study used computational methods to design novel, non-toxic AChE inhibitors.

In this study, the authors send E. coli cultures to space via the Cubes in Space^TM program to determine if ultraviolet C and ionizing radiation negatively affect bacterial growth.

The authors looked at four members of the tetracycline antibiotic family/class against four different species of bacteria.

Current drug discovery processes can cost billions of dollars and usually take five to ten years. People have been researching and implementing various computational approaches to search for molecules and compounds from the chemical space, which can be on the order of 1060 molecules. One solution involves deep generative models, which are artificial intelligence models that learn from nonlinear data by modeling the probability distribution of chemical structures and creating similar data points from the trends it identifies. Aiming for faster runtime and greater robustness when analyzing high-dimensional data, we designed and implemented a Hybrid Quantum-Classical Generative Adversarial Network (QGAN) to synthesize molecules.

Here, seeking to better understand the roles of glycans in the receptors of active sites of neuronal cells, the authors used molecular dynamics simulations to to uncover the dynamic nature of N-glycans on membrane proteins. The authors suggest the study of theinteractions of these membrane poreins could provide future potential therapeutic targets to treat mental diseases.