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 ...

ORNL developed an AI tool blending simulations with AI to predict plant-microbe interactions, optimizing plant growth.

Ubiquitin controls the lifespan and distribution of proteins in the cell, but it can also determine their shape, function, or ...

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

Prof. Laura Gagliardi at the University of Chicago Pritzker School of Molecular Engineering (UChicago PME) and Chemistry Department has developed a powerful new tool that harnesses electronic ...

Aging, neurological diseases and our bodies' stress response are all linked to the tiny power plants inside each cell known ...

Water molecules are emerging as pivotal players in drug design and the molecular dynamics of protein–ligand complexes. Their unique properties not only mediate solvation effects and contribute to the ...

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

By combining AI with molecular dynamics simulations, researchers at the Department of Energy’s Oak Ridge National Laboratory have developed a new tool to more accurately predict how plants and helpful ...