When a molecule absorbs light, it undergoes a whirlwind of quantum-mechanical transformations. Electrons jump between energy ...

Inspired by how DNA can pack massive quantities of information into tiny amounts of material, chemists have been working for ...

Computer simulations help materials scientists and biochemists study the motion of macromolecules, advancing the development ...

Our study, published this week in the Journal of the American Chemical Society, demonstrates we can also model ... of the molecules, we also used vibrations of the atoms in the computer called ...

SYDNEY, May 15 (Xinhua) -- Australian scientists have used a quantum computer to simulate how real molecules behave when exposed to light, opening the door to faster drug development, solar energy, ...

Quantum tech breakthrough shows how real molecules react to light—opening doors to better drugs, solar cells, and more.

A study published in Nature Communications shows that it is possible to identify drug molecules by modeling them using ...

Researchers have introduced DiffSMol, a generative AI model capable of generating realistic 3D structures of small molecules ...

The NSF has awarded a Faculty Early Career Development Program grant to Jing Li, assistant professor of medical chemistry and research and assistant professor in the Research Institute of ...

In addition to an interest in computer modeling and statistical analysis methods ... Examples of work a computational chemist may perform include: Using simulations to identify sites on protein ...