Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

Matthew Addicoat receives funding from EPSRC and the Royal Society. The universe is flooded with billions of chemicals, each a tiny pinprick of potential. And we’ve only identified 1% of them.

Sajish Mathew receives funding from NIH COBRE grant (P20GM109091). The effects a drug or chemical compound have on the body depend on how its atoms are arranged in space. Some compounds have a dark ...

In drug discovery, virtual screening is a fast and cost-effective way of narrowing down vast chemical libraries to identify the most promising hits, reducing synthesis and testing requirements while ...

Chemists have created a highly reactive chemical compound that has eluded scientists for more than 120 years. The discovery could lead to new drug treatments, safer agricultural products, and better ...