Researchers suggest that their new method could assist scientists in studying and developing drug leads

Researchers at Bristol University have suggested that their newly developed method could assist scientists around the globe in studying and developing drug leads by demonstrating how the possible drugs will fit into the enzyme of SARS-CoV-2.

Molecules that prevent the protease from functioning prevent the
virus from reproducing, and may thus be successful drugs.

The Bristol team have produced a framework for interactive molecular dynamics simulations – through an open-source network, called Narupa, which uses readily accessible VR equipment.

The Bristol team developed a three-dimensional SARS-CoV-2 Mpro structure and used interactive simulations of molecular dynamics to visualise molecules that bind to the enzyme in atomic detail. The research is published in the Journal of Chemical Information and Modeling.