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 ...

Molecular dynamics simulations offer a detailed atomic-scale perspective of liquid interfaces, enabling researchers to probe structural and dynamical properties that govern the boundary between ...

In the pharmaceutical discovery process, understanding a drug’s residence time—the duration a molecule remains bound to its ...

Scientists have found a way to see ultrafast molecular interactions inside liquids using an extreme laser technique once ...

Conducting polymers have emerged as a pivotal class of materials for advanced optoelectronic applications owing to their tunable molecular structure, ...

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 ...

When you step onto an icy sidewalk or push off on skis, the surface can seem to vanish beneath you. For more than a century, ...

Liquids and solutions may seem simple, but at the molecular level they are constantly in motion. When sugar dissolves in water, for example, each ...