The energy of an atom is extremely useful in nuclear physics and reaction mechanism pathway determination but is challenging to compute. This work aimed to synthesize regression models for Pople Gaussian expansions of Slater-type Orbitals (STO-nG) atomic energy vs. atomic number scatter plots to allow for easy approximation of atomic energies without using computational chemistry methods. The data indicated that of the regressions, sinusoidal regressions most aptly modeled the scatter plots.
Recent research confirms that climate change, driven by CO2 emissions from burning fossil fuels, poses a significant threat to humanity. In response, authors explore methods to remove CO2 from the atmosphere, including breaking its molecular bonds through high-speed collisions.
Molecular dynamics (MD) simulations are a great tool to model and study complex biological systems. In this paper, the authors use MD simulations to construct and simulate a model of the periplasmic space, the peptidoglycan layer and its associated proteins, in an Escherichia coli cell.
This study is centered around developing biofortification methods: the authors test whether the amount of calcium available to growing crops translates into more calcium present in the crops.
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.
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".
In the United States, there are currently 17.8 million affected by atopic dermatitis (AD), commonly known as eczema. It is characterized by itching and skin inflammation. AD patients are at higher risk for infections, depression, cancer, and suicide. Genetics, environment, and stress are some of the causes of the disease. With the rise of personalized medicine and the acceptance of gene-editing technologies, AD-related variations need to be identified for treatment. Genome-wide association studies (GWAS) have associated the Filaggrin (FLG) gene with AD but have not identified specific problematic single nucleotide polymorphisms (SNPs). This research aimed to refine known SNPs of FLG for gene editing technologies to establish a causal link between specific SNPs and the diseases and to target the polymorphisms. The research utilized R and its Bioconductor packages to refine data from the National Center for Biotechnology Information's (NCBI's) Variation Viewer. The algorithm filtered the dataset by coding regions and conserved domains. The algorithm also removed synonymous variations and treated non-synonymous, frameshift, and nonsense separately. The non-synonymous variations were refined and ordered by the BLOSUM62 substitution matrix. Overall, the analysis removed 96.65% of data, which was redundant or not the focus of the research and ordered the remaining relevant data by impact. The code for the project can also be repurposed as a tool for other diseases. The research can help solve GWAS's imprecise identification challenge. This research is the first step in providing the refined databases required for gene-editing treatment.
The most common atopic disease of the upper respiratory tract is allergic rhinitis. It is defined as a chronic inflammatory condition of nasal mucosa due to the effects of one or more allergens and is usually a long-term problem. The purpose of our study was to test the efficiency of apitherapy in allergic rhinitis healing by the application of honey bee pollen. Apitherapy is a branch of alternative medicine that uses honey bee products. Honey bee pollen can act as an allergen and cause new allergy attacks for those who suffer from allergic rhinitis. Conversely, we hoped to prove that smaller ingestion of honey bee pollen on a daily basis would desensitize participants to pollen and thus reduce the severity of allergic rhinitis.
