A recent study carried out my a group from MIT has introduced MDGen, a generative modeling approach for molecular dynamics ...

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 ...

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research team ran simulations using the Cerebras Wafer Scale Engine (WSE) processor ...

Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...

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

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 ...

Cryo-EM structures of human aquaporin AQP2 bound to the anti-trypanosomal drugs pentamidine and melarsoprol identify the molecular mechanism for drug-resistant sleeping sickness.

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

Electron transfer, critical to processes such as cellular respiration and energy harvesting in plants, has long posed challenges to scientists due to the complex quantum interactions involved. Current ...