Theoretical and computational chemistry form a synergistic field that harnesses the rigorous principles of quantum mechanics alongside sophisticated numerical simulations to elucidate molecular ...

Chemistry, the "science of matter," is the investigation of the fabulously complex interchanges of atoms and bonds that happen constantly throughout our universe and within all living things.

The explosive growth of omics data generated in individual laboratories around the world presents new challenges that require innovative computational tools. Modern indexing techniques for assembly, ...

Researchers are finding ways to speed up the pace of computational chemistry through cloud computing. (Illustration by Nathan Johnson / Pacific Northwest National Laboratory) A team led by researchers ...

Half the prize goes to Demis Hassabis and John M. Jumper from Google DeepMind for using AI to solve protein folding, and the other to David Baker for tools to help design new proteins. In a second ...

In addition to an interest in computer modeling and statistical analysis methods, a career in computational chemistry requires patience, logical thinking, and attention to detail. “People skills” are ...