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Polo-like kinase 1 (Plk1) is a master regulator of mitosis, initiating key steps of cell cycle regulation, and its overexpression is associated with certain types of cancer. In this study, the authors carefully designed peptides that were able to bind to Plk1 at a location that is important for its proper localization and function. Future studies could further develop these peptides to selectively target Plk1 in cancer cells and induce mitotic arrest.

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.

Many common respiratory illnesses like bronchitis, asthma, and chronic obstructive pulmonary disease (COPD) lead to bronchial inflammation and, subsequently, a blockage. However, there are many difficulties in measuring the severity of the blockage. A numeric metric to determine the degree of the blockage severity is necessary. To tackle this demand, we aimed to develop a novel human respiratory model and design a deep-learning program that can constantly monitor and report bronchial blockage by recording breath sounds in a non-intrusive way.

The electronic health record (EHR), along with its mobile application, has demonstrated the ability to improve the efficiency and accuracy of health care delivery. This study included data from 874 health care providers over a 12-month period regarding their usage of mobile phone (EPIC® Haiku) and tablet (EPIC® Canto) mEHR. Ambulatory and inpatient care providers had the greatest usage levels over the 12-month period. Awareness of workflow allows for optimization of mEHR design and implementation, which should increase mEHR adoption and usage, leading to better health outcomes for patients.

Here recognizing the importance of urban green space for the health of humans and other organisms, the authors investigated if mathematical modeling can be used to develop an urban greenery management plan with high eco-sustainability by calculating the composition of a plant community. They optimized and tested their model against green fields in a Beijing city park. Although the compositions predicted by their models differed somewhat from the composition of testing fields, they conclude that by using a mathematical model such as this urban green space can be finely designed to be ecologically and economically sustainable.

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.

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.

As cancer continues to take millions of lives worldwide, the need to create effective therapeutics for the disease persists. The kinesin Eg5 assembly motor protein is a promising target for cancer therapeutics as inhibition of this protein leads to cell cycle arrest. Monastrol, a small dihydropyrimidine-based molecule capable of inhibiting the kinesin Eg5 function, has attracted the attention of medicinal chemists with its potency, affinity, and specificity to the highly targeted loop5/α2/α3 allosteric binding pocket. In this work, we employed high-throughput virtual screening (HTVS) to identify potential small molecule Eg5 inhibitors from a designed set of novel dihydropyrimidine analogs structurally similar to monastrol.

In this study, the authors test whether providing a larger dataset of glass transition temperatures (T_g) to train the machine-learning platform Polymer Genome would improve its accuracy. Polymer Genome is a machine learning based data-driven informatics platform for polymer property prediction and T_g is one property needed to design new polymers in silico. They found that training the model with their larger, curated dataset improved the algorithm's T_g, providing valuable improvements to this useful platform.

Nolt and Elwonger examine how different types of music impact our emotional and physical states. They found that music can influence a subject's emotional state, with sad music inspiring sadness and exciting music bringing excitement. They were not able to find a clear relationship between heart rate and music type. Music's effect on emotional state can be useful when designing novel therapies for emotional and mental disorders.