In this study, the impact of fluorination of heterocyclic drug Allopurinol on its stability and other chemical properties is investigated.
Read More...A computational quantum chemical study of fluorinated Allopurinol
In this study, the impact of fluorination of heterocyclic drug Allopurinol on its stability and other chemical properties is investigated.
Read More...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.
Read More...Linearity of piezoelectric response of electrospun polymer-based (PVDF) fibers with barium titanate nanoparticles
Here, seeking to develop an understanding of the properties that determine the viability of piezoelectric flexible materials for applications in electro-mechanical sensors, the authors investigated the effects of the inclusion BaTiO3 nanoparticles in electrospun Polyvinyledene Fluoride. They found the voltage generated had a piecewise linear dependence on the applied force at a few temperatures.
Read More...Changes for Development of Al2O3 Coated PVA (Polyvinyl Alcohol) Composite Nonwoven Separator For Improving Thermal and Electrochemical Properties
Lithium-ion batteries, a breakthrough in chemistry that enabled the electronic revolution we live today have become an essential part of our day-to-day life. A phone battery running out after a heavy day of use with limited opportunities for recharging is a well-known and resented experience by almost everyone. How then can we make batteries more efficient? This paper proposes the use of a different type of separator, that improves the charging and discharging capacities of lithium ions compared to the classical separator. This and similar attempts to improve Lithium-ion battery function could facilitate the development of higher-performance batteries that work longer and withstand harsher use.
Read More...Phytoplankton Plastid Proteomics: Cracking Open Diatoms to Understand Plastid Biochemistry Under Iron Limitation
In many areas of the world’s oceans, diatoms such as Thalassiosira pseudonana are limited in growth by the availability of iron (Fe), which is an essential nutrient for diatoms. The authors of this study examined if Fe-limitation makes a significant difference in the proteins expressed within the chloroplast, the power source for diatoms, utilizing a new plastid isolation technique specific to diatoms and completing 14 mass spectrometry experiments.
Read More...Search articles by title, author name, or tags