While lithium has been used as a first-line treatment for the long-term management of bipolar disorder for more than 70 years, scientists still do not fully understand how it produces its therapeutic ...

In a new report now featured on the cover page of and published in Science Advances, Hans Hon Sang Chan and a research team in materials, chemistry and quantum photonics at the University of Oxford ...

Molecular dynamics simulations show that thyme constituents, especially thymol, bind and structurally destabilize influenza ...

"Multi-scale simulation software for chemistry research." ScienceDaily. www.sciencedaily.com / releases / 2014 / 02 / 140219174946.htm (accessed October 7, 2026).

Enzymes are often described as molecular machines that recognize and process specific molecules. However, they are not rigid ...

The flu virus kills hundreds of thousands of people each year, but few effective drugs exist to treat it. Computational chemists have now modeled the entire virus and its surroundings in one of the ...

A new trick for modeling molecules with quantum accuracy takes a step toward revealing the equation at the center of a popular simulation approach, which is used in fundamental chemistry and materials ...

Researchers are now recreating that transition with some of the most detailed simulations of the early Universe yet produced.

Molecular dynamics (MD) simulations constitute a cornerstone of theoretical chemistry, enabling the atomistic investigation of molecular structure, dynamics and reactivity. By numerically integrating ...