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This study explores the interaction between precocene II and trichocethecene 3-O-acetyltransferase using molecular docking simulations. Computational analysis identified several potential binding sites on the enzyme surface and predicted favorable ligand-protein interactions involving key residues. These findings provide insight into how precocene II may interact with this enzyme and demonstrate the use of computational approaches to explore potential antifungal mechanisms.

Recent observations by the “Extremely Metal-Poor Representatives Explored by the Subaru Survey” (EMPRESS) collaboration found normal deuterium levels but unexpectedly low helium-4, challenging current cosmological theories. This study used simulations with the PRyMordial package to test whether dark matter particles interacting with neutrinos in the early universe could explain the discrepancy.

In quantum computing, noise disrupts experimental results, particularly affecting the quantum teleportation algorithm used to transfer qubit states. This study explores how noise impacts this algorithm across different platforms—a perfect simulation, a noisy simulation, and real hardware.

In this study the authors looked at the ability to navigate planes in space between randomly placed planets. They used machine and reinforcement learning to run simulations and found that they were able to identify optimal paths for travel. In the future these techniques may allow for safer travel in unknown spaces.

Microscopic beauty is hiding in common kitchen ingredients - even vanillin flavoring can be turned into mesmerizing artwork by crystallizing the vanillin and examining it under a polarizing microscope. Wang and Pang explore this hidden beauty by determining the optimal conditions to grow crystalline vanillin films and by creating computer simulations of chemical interactions between vanillin molecules.

Here, recognizing the recognizing the growing threat of non-biodegradable plastic waste, the authors investigated the ability to use a modified enzyme identified in bacteria to decompose polyethylene terephthalate (PET). They used simulations to screen and identify an optimized enzyme based on machine learning models. Ultimately, they identified a potential mutant PETases capable of decomposing PET with improved thermal stability.

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.

It's time-consuming to complete the calculations that are used to study nuclear reactions and energy. To uncover which computational chemistry tools are useful for this challenge, Pan, Vaiyakarnam, Li, and McMahan investigated whether the Python-based Simulations of Chemistry Framework’s Hartree-Fock (PySCF) method is an efficient and accurate way to assess alkane molecules.

In this study, the authors use existing mathematical models to how high school athletes pace 800 m, 1600 m, and 3200 m distance track events compared to elite athletes.

Virtual labs have been gaining popularity over the last few years, especially during the worldwide lockdown due to the COVID-19 pandemic. In this study, the suitability of virtual labs for school chemistry experiments is addressed and their effectiveness is compared to traditional physical lab experiments by focusing on physical and human resources, convenience, cost, safety, and time involved as well as topic "matter".