![Deuterated solvent effects in the kinetics and thermodynamics of keto-enol tautomerization of ETFAA](/rails/active_storage/representations/proxy/eyJfcmFpbHMiOnsibWVzc2FnZSI6IkJBaHBBcGNNIiwiZXhwIjpudWxsLCJwdXIiOiJibG9iX2lkIn19--442ab6dc8ee10a0cae0d62626d28a99990bb2bb3/eyJfcmFpbHMiOnsibWVzc2FnZSI6IkJBaDdCem9MWm05eWJXRjBTU0lJYW5CbkJqb0dSVlE2QzNKbGMybDZaVWtpRFRZd01IZzJNREErQmpzR1ZBPT0iLCJleHAiOm51bGwsInB1ciI6InZhcmlhdGlvbiJ9fQ==--a3b53ba1a0f83efef18f6e75a8d4ce784384bee2/JEI-21-115_Fig7.jpg)
In this study, the authors determined whether tautomerization dynamics in protic and aprotic solvents displayed differences in reaction rates and in the proportion of the keto and enol tautomers present.
Read More...Deuterated solvent effects in the kinetics and thermodynamics of keto-enol tautomerization of ETFAA
In this study, the authors determined whether tautomerization dynamics in protic and aprotic solvents displayed differences in reaction rates and in the proportion of the keto and enol tautomers present.
Read More...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.
Read More...The effect of wild orange essential oil on ascorbic acid decay in freshly squeezed orange juice
The goal of this project was to see if the addition of wild orange essential oil to freshly squeezed orange juice would help to slow down the decay of ascorbic acid when exposed to various temperatures, allowing vital nutrients to be maintained and providing a natural alternative to the chemical additives in use in industry today. The authors hypothesized that the addition of wild orange essential oil to freshly squeezed orange juice would slow down the rate of oxidation when exposed to various temperatures, reducing ascorbic acid decay. On average, wild orange EO slowed down ascorbic acid decay in freshly squeezed orange juice by 15% at the three highest temperatures tested.
Read More...Protein concentrations in cows’ milk during the four stages of lactation
In this article, the authors quantify fluctuations of primary proteins found within bovine milk across four stages of lactation. Critically, these findings bear great relevance to the nutritional support of calves as well as the varying severity of symptoms of lactose intolerance.
Read More...Hammett linear free-energy relationships in the biocatalytic hydrolysis of para-substituted nitrophenyl benzoate esters
As the world moves towards more eco-friendly methods for chemical synthesis, there's a strong interest in employing enzymes in chemical synthetic processes. Here, the authors explore how the activity of enzymes such as trypsin, lipase and nattokinase is affected by the electronic effects of the substrate they are acting on.
Read More...Use of drone with sodium hydroxide carriers to absorb carbon dioxide from ambient air
In this study, the authors address the current climate concern of high CO2 levels by testing solid forms of hydroxide for CO2 reduction and designing a drone to fly it in ambient air!
Read More...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.
Read More...Role of Environmental Conditions on Drying of Paint
Reducing paint drying time is an important step in improving production efficiency and reducing costs. The authors hypothesized that decreased humidity would lead to faster drying, ultraviolet (UV) light exposure would not affect the paint colors differently, white light exposure would allow for longer wavelength colors to dry at a faster rate than shorter wavelength colors, and substrates with higher roughness would dry slower. Experiments showed that trials under high humidity dried slightly faster than trials under low humidity, contrary to the hypothesis. Overall, the paint drying process is very much dependent on its surrounding environment, and optimizing the drying process requires a thorough understanding of the environmental factors and their interactive effects with the paint constituents.
Read More...Testing Different Polymers and Boron Nitride Nanotube Properties in Fabrication of Ion-selective Membranes
One largely untapped source of clean energy is the use of osmotic gradients where freshwater and saltwater are mixed, for example at estuaries. To harness such energy, charge-selective membranes are needed to separate the anions and cations in saltwater, establishing an electric potential like a battery. The objective of this study was twofold: to investigate the creation of the polymer matrix and test the properties of boron nitride nanotubes, as both are essential in the creation of an ion-selective membrane. Out of three polymer samples tested in this study, the mixture known as Soltech 704 showed the best resistance to etching, as well as the highest UV cure rate.
Read More...Assessing and Improving Machine Learning Model Predictions of Polymer Glass Transition Temperatures
In this study, the authors test whether providing a larger dataset of glass transition temperatures (Tg) to train the machine-learning platform Polymer Genome would improve its accuracy. Polymer Genome is a machine learning based data-driven informatics platform for polymer property prediction and Tg is one property needed to design new polymers in silico. They found that training the model with their larger, curated dataset improved the algorithm's Tg, providing valuable improvements to this useful platform.
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