Browse Articles

The authors investigate the ability of machine learning models to developing new drug-like molecules by learning desired chemical properties versus simply generating molecules that similar to those in the training set.

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 develop more efficient solar cells, the authors investigated photo-electrochemical (PEC) solar cells, specifically molybdenum diselenide (MoSe₂) based on its high resistance to corrosion. They found that the percentage efficiency of these PEC solar cells was proportional to light intensity^–0.9 and that performance was positively influenced by increasing the electrolyte volume. They suggest that studies such as these can lead to new insight into reaction-based solar cells.

Growing climate concerns have intensified research into zero-emission transportation fuels, notably hydrogen. Hydrogen is considered a clean fuel because its only major by-product is water. This project analyzes how hydrogen compares to kerosene as a commercial aircraft fuel with respect to cost, CO2 emissions, and flight range.

The use of fertilizers is associated with an increase in soil degradation, which is predicted to lead to a decrease in crop production within the next decade. Thus, it is critical to find solutions to support crop production to sustain the robust global population. In this study, the authors investigate how probiotic bacteria, like Rhizobium leguminosarum, Bacillus subtilis and Pseudomonas fluorescens, can impact the growth of Arabidopsis thaliana when applied to the seeds.They hypothesized that solutions with multiple bacterial species compared to those with only a single bacterial species would promote seed germination more effectively.

The authors investigate the negative effects stress has on teen mental and physical health. Through a survey, they give Virginia teens a voice in revising the Health and Physical Education curriculum to include a standards of learning (SOL). Notably they identify factors contributing to stress levels including homework level, amount of free and sleep time, parental pressure and family encouragement.

Psoriasis is a heritable autoimmune disorder characterized by abnormal red and itchy skin patches. The authors study the family of a man with psoriasis. They explore whether the man's children, who do not show any symptoms of psoriasis, demonstrate gene expression consistent with the disease.

Anticholinergics are used in treating asthma, a chronic inflammation of the airways. These drugs block human M1 and M2 muscarinic acetylcholine receptors, inhibiting bronchoconstriction. However, studies have reported complications of anticholinergic usage, such as exacerbated eosinophil production and worsened urinary retention. Modification of known anticholinergics using bioisosteric replacements to increase efficacy could potentially minimize these complications. The present study focuses on identifying viable analogs of anticholinergics to improve binding energy to the receptors compared to current treatment options. Glycopyrrolate (G), ipratropium (IB), and tiotropium bromide (TB) were chosen as parent drugs of interest, due to the presence of common functional groups within the molecules, specifically esters and alcohols. Docking score analysis via AutoDock Vina was used to evaluate the binding energy between drug analogs and the muscarinic acetylcholine receptors. The final results suggest that G-A3, IB-A3, and TB-A1 are the most viable analogs, as binding energy was improved when compared to the parent drug. G-A4, IB-A4, IB-A5, TB-A3, and TB-A4 are also potential candidates, although there were slight regressions in binding energy to both muscarinic receptors for these analogs. By researching the effects of bioisosteric replacements of current anticholinergics, it is evident that there is a potential to provide asthmatics with more effective treatment options.