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Modeling Hartree-Fock approximations of the Schrödinger Equation for multielectron atoms from Helium to Xenon using STO-nG basis sets

Gangal et al. | Oct 05, 2023

Modeling Hartree-Fock approximations of the Schrödinger Equation for multielectron atoms from Helium to Xenon using STO-nG basis sets

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.

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Reactivity-informed design, synthesis, and Michael addition kinetics of C-ring andrographolide analogs

Zhou et al. | Nov 17, 2022

Reactivity-informed design, synthesis, and Michael addition kinetics of C-ring andrographolide analogs

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.

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Willingness to visit the pediatric dentist during the COVID-19 pandemic

Rossitch et al. | Mar 24, 2022

Willingness to visit the pediatric dentist during the COVID-19 pandemic

Because of the COVID-19 pandemic, people are missing important appointments because they are viewed as nonessential, possibly including children's pediatric dentist appointments. This study aims to determine how the COVID-19 pandemic has effected parents' willingness to allow children to visit pediatric dental practices and what safety measures would make them feel more comfortable visiting the dentist. The authors found a weak positive correlation between parents' unwillingness to allow their child to visit the dentist, however overall anxiety towards visiting the dentist during the pandemic was low.

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Prediction of molecular energy using Coulomb matrix and Graph Neural Network

Hazra et al. | Feb 01, 2022

Prediction of molecular energy using Coulomb matrix and Graph Neural Network

With molecular energy being an integral element to the study of molecules and molecular interactions, computational methods to determine molecular energy are used for the preservation of time and resources. However, these computational methods have high demand for computer resources, limiting their widespread feasibility. The authors of this study employed machine learning to address this disadvantage, utilizing neural networks trained on different representations of molecules to predict molecular properties without the requirement of computationally-intensive processing. In their findings, the authors determined the Feedforward Neural Network, trained by two separate models, as capable of predicting molecular energy with limited prediction error.

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The Effects of Antioxidants on the Climbing Abilities of Drosophila melanogaster Exposed to Dental Resin

Prashanth et al. | Jan 17, 2019

The Effects of Antioxidants on the Climbing Abilities of <em>Drosophila melanogaster</em> Exposed to Dental Resin

Dental resins can be a source of reactive oxygen species (ROS) which in unruly amounts can be toxic to cellular and overall health. In this report, the authors test whether the consumption of antioxidant rich foods like avocado and asparagus can protect against the effect of dental resin-derived ROS. However, rather than testing humans, they use fruit flies and their climbing abilities as an experimental readout.

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