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

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

Additional MD simulations, together with Markov chain analysis, provided a more detailed picture of the water molecule dynamics. A four-fold rotational model, as typically observed in jump-rotor ...

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 ...

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 ...

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 ...

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