Molecular Dynamics Simulation

Simulating particles is a relatively simple task when those particles are spherical. In the real world, however, most particles are not perfect spheres, but take on irregular and varying shapes and sizes. Simulating these particles becomes a much more challenging and time-consuming task.

Research groups led by Prof. Xu Tongwen and Prof. Li Xingya from the University of Science and Technology of China (USTC) have proposed the concept of total dehydration of ions, and prepared metal-organic framework (MOF) confined crown ether membranes, which solved the problem of precise separation of ions in complex systems. The research results were published in Science Advances.

An MIT team uses machine learning and computational models to measure short-range order (SRO) in high-entropy materials, unlocking the potential for designing tailored alloys with advanced properties for diverse applications.

Goldene is a layer of gold a single atom thick. It doesn't look very … goldy?… but it's a major achievement of materials science. Shun Kashiwaya and others: The synthesis…

The intricate dynamics of diatom blooms, influenced by a myriad of external factors and internal signals, continue to fascinate scientists. After recognizing the potential role of density perception and intracellular signaling in dictating these phenomena, researchers have begun to elucidate the molecular basis of diatom population density regulation.

Basic biology textbooks will tell you that all life on Earth is built from four types of molecules: proteins, carbohydrates, lipids, and nucleic acids. And each group is vital for every living organism.

Microsoft's AI tool narrowed 32 million theoretical materials down to 18 in just 80 hours — with scientists synthesizing one that can reduce Lithium usage in batteries by 70%.

Aquaporins, which move water through membranes of plant cells, were not thought to be able to permeate sugar molecules, but University of Adelaide researchers have observed sucrose transport in plant aquaporins for the first time, challenging this theory.

Scientists have dubbed it the "world's most water-repellent surface ever."

Researchers have developed a new mechanism to make water droplets slip off surfaces, and describe it in a paper published in Nature Chemistry. The discovery challenges existing ideas about friction between solid surfaces and water and opens up a new avenue for studying droplet slipperiness at the molecular level. The new technique has applications in a range of fields, including plumbing, optics, and the auto and…

Gigatons of greenhouse gas are trapped under the seafloor, and that's a good thing. Around the coasts of the continents, where slopes sink down into the sea, tiny cages of ice trap methane gas, preventing it from escaping and bubbling up into the atmosphere.

RUDN University chemists and colleagues from China built several machine learning models and discovered a group of potential drugs that inhibit the enzyme responsible for uncontrolled cell division. The results were published in Biomedicines.

Researchers at NCMM have demonstrated the mechanisms behind the activation of Aurora B, a central conductor of cell division. Their findings, now published in eLife, can lay the foundations for developing new cancer drugs.

Working with Intel technology in the industrial metaverse, engineers in the UK develop next-generation power production for the future.

Leading biopharma companies such as AstraZeneca and Sanofi are working with SandboxAQ to accelerate R&D from molecules to medicine

Recently, the National Science Review published research from Prof. Jun Cheng (Xiamen University) and Dr. Jia-Bo Le (Ningbo Institute of Materials Technology and Engineering of Chinese Academy of Sciences). The research team used ab initio molecular dynamics simulation methods to study the microscopic properties of the electrochemical interface, and then applied these findings to understand the mechanism behind the…

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Molecular clocks in our cells synchronize our bodies with the cycle of night and day, cue us for sleep and waking, and drive daily cycles in virtually every aspect of our physiology. Scientists studying the molecular mechanisms of our biological clocks have now identified a key event that controls the timing of the clock.

Tiny pores in the cell nucleus play an essential role for healthy aging by protecting and preserving the genetic material. A team from the Department of Theoretical Biophysics at the Max Planck Institute of Biophysics in Frankfurt am Main and the Synthetic Biophysics of Protein Disorder group at Johannes Gutenberg University Mainz (JGU) has literally filled a hole in the understanding of the structure and function…

Solid oxide fuel cells (SOFCs) are a promising solution to the contemporary problem of the impending global energy crisis. SOFCs show high efficiency, lower emissions, and have low operating costs, making them an ideal power source for a fossil fuel-free society.