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 ...

Molecular dynamics (MD) simulations have become an indispensable tool in the study of electrolyte solutions and their solubility. By modelling atomic and molecular interactions over time through ...

For years, scientists in the field of molecular dynamics have been squeezed in their research. Traditional simulations that they have been using to track how atoms and molecules move through a system ...

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

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, ...

A single atom has performed the first full quantum simulations of how certain molecules react to light. The researchers who carried out the feat say that their minimalistic approach could dramatically ...

Twisted 2D bilayers show angle dependent atomic vibrations, revealing how misalignment affects heat flow and aiding design of heat resistant electronics. (Nanowerk News) Twisted 2D material bilayers, ...

If quantum computing is going to become an every-day reality, we need better superconducting thin films, the hardware that enables storage and processing of quantum information. Too often, these thin ...