Computational methods have revolutionised drug design by integrating molecular dynamics simulations with advanced free energy calculations. This approach allows researchers to predict binding ...

Researchers at University of Jyväskylä (Finland) advance understanding of gold nanocluster behavior at elevated temperatures ...

The approach enables objective and automatic determination of the quantum-mechanical region based on electronic-state changes, addressing a long-standing challenge in multiscale molecular simulations.

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 ...

Beauty R&D is shifting toward “materials intelligence,” using AI and atom-level simulation to model ingredient interactions, ...

Automatically numbering and weighting electronic states instead of taking averages improves estimates of target molecular orbitals.

For decades, scientists assumed that order drives efficiency. Yet in the bustling machinery of mitochondria—the organelles that crank out adenosine triphosphate (ATP), the universal "energy currency" ...