This is what fun looks like for a particular set of theoretical chemists driven to solve extremely difficult problems: ...

By combining AI with molecular dynamics simulations, researchers at the Department of Energy's Oak Ridge National Laboratory ...

A research team from the University of Chinese Academy of Sciences has revealed the failure mechanism of diamond under ...

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 ...

Structural and computational approaches uncover the molecular basis for dimerization, open-closed conformational transitions, and the dynamic behavior of the human angiotensin-I converting enzyme ...

Water has always responded well to sunlight, evaporating faster under the sun than when heated by other energy sources. For ...

AI analysis uncovers why certain protein interactions behave like a finger trap, gripping tighter the harder they’re pulled.

Covalent organic frameworks (COFs) have been hailed as next-generation materials for capturing water from air, powering ...

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 ...

By combining AI with molecular dynamics simulations, researchers have developed a new tool to more accurately predict how ...