Browse Articles

In this study, the impact of fluorination of heterocyclic drug Allopurinol on its stability and other chemical properties is investigated.

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.

Jazz music is a unique American art form that has spread around the world. Iyer and Iyer study this spread through a computational sociology project examining how jazz popularity is correlated with postmaterialism (an ideology that values self-expression) and political activity.

Here the authors investigated the impact of player ability versus starting positions in the game of Nim under imperfect play, hypothesizing that player skill becomes the primary determinant of outcomes as pile sizes grow. Through computational simulations and a mathematical model, they demonstrated that favorable starting positions lose their advantage over time and provide key insights to help improve reinforcement learning algorithms in abstract, complex decision-making environments.

The authors use computational methods to compare tau acetylation to the better studied tau phosphorylation in Alzheimer's disease and then design and computationally test a new drug to prevent abnormal post-translational modifications of tau.

The authors employ computational protein design to identify a mini-protein with the potential to enhance binding of the tight junction protein, claudin-5, at the blood-blood barrier with therapeutic potential for neurodegenerative diseases.

Quantum computers can perform computational tasks beyond the capability of classical computers, such as simulating quantum systems in materials science and chemistry. Quantum teleportation is the transfer of quantum information across distances, relying on entangled states generated by quantum computing. We sought to mitigate the error of quantum teleportation which was simulated on IBM cloud quantum computers.

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.

The authors looked at different ways to build computational resources that would analyze shooting form for basketball players.

The explored the potential of an epitope-based vaccine for Rocio virus using computational methods and M13 bacteriophage technology. Researchers identified 30 promising B- and T-cell epitopes and designed vaccine candidates using both phage display and E. coli expression systems.