Understanding the structure of molten actinide chlorides is essential for advancing modern molten salt reactors, but scattering experiments on these are extremely challenging and therefore almost ...

A team of researchers in China has combined machine learning, molecular docking and molecular dynamics simulations into a ...

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

More than a hundred experts in molecular simulation have published a paper in the journal Nature Methods calling for a paradigm shift in molecular dynamics data management. The paper, led by Modesto ...

Enzymes are often described as molecular machines that recognize and process specific molecules. However, they are not rigid structures. Their shapes ...

Molecular dynamics (MD) simulations have become a powerful tool in the ever-growing fields of molecular biology and drug development. While many MD simulation techniques exist, parallel cascade ...

The TITO AI model learns to fast-forward in time at a faster rate than conventional numerical simulations, enabling researchers to characterise the physical properties of molecules more quickly. The ...

Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...

Scientists have identified and demonstrated a method to process a plant-based material called nanocellulose that reduced energy needs by a whopping 21%, using simulations on the lab's supercomputers ...

Boost ROI through measurable use cases, phased deployment, interoperable data, AI-mechanistic modeling, rigorous validation, staff training, and fit-for-purpose infrastructureDublin, Sept. 28, 2026 ...