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Transcriptomic profiling identifies differential gene expression associated with childhood abuse

Li et al. | Jul 23, 2024

Transcriptomic profiling identifies differential gene expression associated with childhood abuse
Image credit: The authors

Childhood abuse has severe and lasting effects throughout an individual's life, and may even have long-term biological effects on individuals who suffer it. To learn more about the effects of abuse in childhood, Li and Yearwood analyze gene expression data to look for genes differentially expressed genes in individuals with a history of childhood abuse.

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Impact of carbon number and atom number on cc-pVTZ Hartree-Fock Energy and program runtime of alkanes

Pan et al. | Mar 06, 2024

Impact of carbon number and atom number on cc-pVTZ Hartree-Fock Energy and program runtime of alkanes
Image credit: The authors

It's time-consuming to complete the calculations that are used to study nuclear reactions and energy. To uncover which computational chemistry tools are useful for this challenge, Pan, Vaiyakarnam, Li, and McMahan investigated whether the Python-based Simulations of Chemistry Framework’s Hartree-Fock (PySCF) method is an efficient and accurate way to assess alkane molecules.

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Development of a novel machine learning platform to identify structural trends among NNRTI HIV-1 reverse transcriptase inhibitors

Ashok et al. | Jun 24, 2022

Development of a novel machine learning platform to identify structural trends among NNRTI HIV-1 reverse transcriptase inhibitors

With advancements in machine learning a large data scale, high throughput virtual screening has become a more attractive method for screening drug candidates. This study compared the accuracy of molecular descriptors from two cheminformatics Mordred and PaDEL, software libraries, in characterizing the chemo-structural composition of 53 compounds from the non-nucleoside reverse transcriptase inhibitors (NNRTI) class. The classification model built with the filtered set of descriptors from Mordred was superior to the model using PaDEL descriptors. This approach can accelerate the identification of hit compounds and improve the efficiency of the drug discovery pipeline.

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Spectroscopic Kinetic Monitoring and Molecular Dynamics Simulations of Biocatalytic Ester Hydrolysis in Non-Aqueous Solvent

Chen et al. | Dec 20, 2020

Spectroscopic Kinetic Monitoring and Molecular Dynamics Simulations of Biocatalytic Ester Hydrolysis in Non-Aqueous Solvent

Lipases are a common class of enzymes that catalyze the breakdown of lipids. Here the authors characterize the the activity of pancreatic lipase in different organic solvents using a choloremetric assay, as well as using molecular dynamic simulations. They report that the activity of pancreatic lipase in 5% methanol is more than 25% higher than in water, despite enzyme stability being comparable in both solvents. This suggests that, for industrial applications, using pancreatic lipase in 5% methanol solution might increase yield, compared to just water.

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Behavioral Longevity: The Impact of Smoking, Alcohol Consumption, and Obesity on Life Expectancy

Han et al. | Oct 03, 2019

Behavioral Longevity: The Impact of Smoking, Alcohol Consumption, and Obesity on Life Expectancy

In this article, the authors look into what is already known about the factor affecting longevity and determine the importance of behavioral factors including alcohol consumption, smoking, and obesity on longevity. The authors quantify data from over 150 countries and, interestingly, find that the impact each factor has on longevity is at least in part dependent on the country's economic development status. Overall, they conclude that an average person’s life expectancy can increase by more than 3 years if smoking and alcohol consumption is reduced by a half and weight is decreased by 10%.

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