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

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 ...

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

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" ...