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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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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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DyGS: A Dynamic Gene Searching Algorithm for Cancer Detection

Wang et al. | Jun 05, 2018

DyGS: A Dynamic Gene Searching Algorithm for Cancer Detection

Wang and Gong developed a novel dynamic gene-searching algorithm called Dynamic Gene Search (DyGS) to create a gene panel for each of the 12 cancers with the highest annual incidence and death rate. The 12 gene panels the DyGS algorithm selected used only 3.5% of the original gene mutation pool, while covering every patient sample. About 40% of each gene panel is druggable, which indicates that the DyGS-generated gene panels can be used for early cancer detection as well as therapeutic targets in treatment methods.

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Molecular Alterations in a High-Fat Mouse Model Before the Onset of Diet–Induced Nonalcoholic Fatty Liver Disease

Lee et al. | Sep 20, 2016

Molecular Alterations in a High-Fat Mouse Model Before the Onset of Diet–Induced Nonalcoholic Fatty Liver Disease

Nonalcoholic fatty liver disease (NAFLD) is one of the most prevalent chronic liver diseases worldwide, but there are few studied warning signs for early detection of the disease. Here, researchers study alterations that occur in a mouse model of NAFLD, which indicate the onset of NAFLD sooner. Earlier detection of diseases can lead to better prevention and treatment.

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The sweetened actualities of neural membrane proteins: A computational structural analysis

Chauhan et al. | Nov 03, 2022

The sweetened actualities of neural membrane proteins: A computational structural analysis

Here, seeking to better understand the roles of glycans in the receptors of active sites of neuronal cells, the authors used molecular dynamics simulations to to uncover the dynamic nature of N-glycans on membrane proteins. The authors suggest the study of theinteractions of these membrane poreins could provide future potential therapeutic targets to treat mental diseases.

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In silico modeling of emodin’s interactions with serine/threonine kinases and chitosan derivatives

Suresh et al. | Jan 10, 2022

<i>In silico</i> modeling of emodin’s interactions with serine/threonine kinases and chitosan derivatives

Here, through protein-ligand docking, the authors investigated the effect of the interaction of emodin with serine/threonine kinases, a subclass of kinases that is overexpressed in many cancers, which is implicated in phosphorylation cascades. Through molecular dynamics theyfound that emodin forms favorable interactions with chitosan and chitosan PEG (polyethylene glycol) copolymers, which could aid in loading drugs into nanoparticles (NPs) for targeted delivery to cancerous tissue. Both polymers demonstrated reasonable entrapment efficiencies, which encourages experimental exploration of emodin through targeted drug delivery vehicles and their anticancer activity.

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Analysis of the effects of positive ions and boundary layer temperature at various hypersonic speeds on boundary layer density

Selvakumar et al. | Oct 02, 2020

Analysis of the effects of positive ions and boundary layer temperature at various hypersonic speeds on boundary layer density

This study's goal was to identify the Mach numbers for which electrostatic drag and heat transfer manipulation would be most applicable inside the stratosphere. The experiments were conducted using computational fluid dynamics software. The study demonstrated that, on average, higher Mach speeds resulted in a considerably higher potential decrease in density. The study highlights that further research on the surface charge method is warranted to explore higher hypersonic speeds within the stratosphere.

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The effect of viscous drag on damped simple harmonic motion

Michael Powell et al. | Sep 14, 2023

The effect of viscous drag on damped simple harmonic motion

Dynamic viscosity is a quantity that describes the magnitude of a fluid’s internal friction or thickness. Traditionally, scientists measure this quantity by either calculating the terminal velocity of a falling sphere or the time a liquid takes to flow through a capillary tube. However, they have yet to conduct much research on finding this quantity through viscous damped simple harmonic motion. The present study hypothesized that the relationship between the dynamic viscosity and the damping coefficient is positively correlated.

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