To date, solving structures of potential therapeutics using X-ray diffraction (XRD) has been an assumed, pivotal step in the drug development process. But a recent paper by a team of researchers led ...

The term crystal in this context does not necessarily refer to a traditional crystalline solid like salt or diamond, but rather to any material with a highly ordered, repeating structure at the ...

The new method can determine crystal structures underlying experimental data thus far difficult to analyze. A joint research team led by Yuuki Kubo and Shiji Tsuneyuki of the University of Tokyo has ...

The prediction of crystal structures from first principles has been one of the grand challenges for computational methods in chemistry and materials science. The goal of being able to reliably predict ...

Researchers have devised a mathematical approach to predict the structures of crystals -- a critical step in developing many medicines and electronic devices -- in a matter of hours using only a ...

“Crystal Math” uses equations—and minimal resources—to rapidly predict the 3D structures of molecular crystals, which could speed up R&D for drugs and electronic devices. Researchers at New York ...