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

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 ...

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 ...