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 have emerged as an indispensable tool in modern biomedical research, particularly in the study of protein kinases. This computational approach permits detailed ...

Reverse micelles are nanoscale aggregates in which a polar core is encapsulated by a monolayer of surfactant molecules, spontaneously assembled within a non-polar solvent. They serve not only as ...

Researchers at the University of Sydney have successfully performed a quantum simulation of chemical dynamics with real molecules for the first time, marking a significant milestone in the application ...

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

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 ...

Google LLC’s quantum division today released research showing that its Willow quantum chip can provide elegant and accurate simulations about the physical properties of molecules much faster than ...

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

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 ...

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