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 ...

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 ...

Molten carbon can form into either diamond or graphite. A new study shows how graphite can sometimes form even under conditions that should lead to diamond. (Getty Images) The graphite found in your ...

Through a novel combination of machine learning and atomic force microscopy, researchers in China have unveiled the molecular ...