The graphite found in your favorite pencil could have instead been the diamond your mother always wears. What made the ...

The graphite found in your favorite pencil could have instead been the diamond your mother always wears. What made the ...

More than a year ago, computational scientists at the Department of Energy's Oak Ridge National Laboratory published a study ...

ORNL scientists confirmed critical errors in standard water simulations, emphasizing the need for accurate time steps to ...

Imagine a bacterial cell—one of the multi-drug-resistant varieties that keep infectious disease experts up at night—blown ...

Water is the most prevalent component of biomolecular simulations - from protein ensembles to nucleic acids - and ...

Microsoft’s artificial intelligence tool BioEmu can predict the multiple conformational states of a protein, giving insight into how a protein moves and its potential function.

Scientists found low-density amorphous ice in space isn’t fully random - it hides tiny crystals, reshaping our understanding ...

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 ...

Del Tatto et al. developed a framework for determining causal links in molecular simulations. The framework uses two ...

Molten carbon can crystallize into diamond or graphite, but it has been difficult to study this process. New simulations show ...