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.

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

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 ...

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

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

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

Scientists have discovered novel drug candidates which could ultimately lead to new effective treatments for conditions ...

Some of the most encouraging results for reaction-enhancing catalysts come from one material in particular: tin (Sn). While ...

Researchers have created a molecule that can store magnetic data at record-high temperatures, potentially reshaping how ...

UB researcher Viviana Monje and colleagues have been awarded a $1.2 million grant to study how the popular aquarium fish ...

Here we use cryogenic electron microscopy to determine the structure of TbAQP2 from Trypanosoma brucei, bound to either the substrate glycerol or to the sleeping sickness drugs, pentamidine or ...