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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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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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Analysis of the Exoplanet HD 189733b to Confirm its Existence

Babaria et al. | Sep 21, 2020

Analysis of the Exoplanet HD 189733b to Confirm its Existence

In this study, the authors study features of exoplanet 189733 b. This exoplanet, or planets that orbit stars other than the Sun, is found in the HD star system. Using a DSLR camera, they constructed a high caliber exoplanet transit detection tracker to study the orbital periods, radial velocity, and photometry of 189733 b. They then compared results from their system to data collected by other high precision studies. What they found was that their system produced results supporting previously published studies. These results are exciting results from the solar system demonstrating the importance of validating radial velocity and photometry data using high-precision studies.

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The analysis of the viral transmission and structural interactions between the HIV-1 envelope glycoprotein and the lymphocyte receptor integrin α4β7

Ganesh et al. | Apr 28, 2021

The analysis of the viral transmission and structural interactions between the HIV-1 envelope glycoprotein and the lymphocyte receptor integrin α4β7

The Human Immunodeficiency Virus (HIV) infects approximately 40 million people globally, and one million people die every year from Acquired Immune Deficiency Syndrome (AIDS)-related illnesses. This study examined the interactions between the HIV-1 envelope glycoprotein gp120 and the human lymphocyte receptor integrin α4β7, the putative first long-range receptor for the envelope glycoprotein of the virus in mucosal tissues. Presented data support the claim that the V1 loop is involved in the binding between α4β7 and the HIV-1 envelope glycoprotein through molecular dockings.

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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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