Overview
- Washington State University researchers used molecular simulations and a machine-learning algorithm to rank thousands of amino-acid interactions within the viral fusion protein.
- The approach identified one interaction as pivotal, and mutating that site prevented membrane fusion and blocked cell entry in laboratory assays.
- Experiments led by Anthony Nicola validated predictions from computational work by Jin Liu and Prashanta Dutta on herpes virus glycoprotein B.
- The peer-reviewed findings were published Monday in Nanoscale and the project received funding from the National Institutes of Health.
- The team describes the work as basic research and plans further simulations and structural studies to understand protein-wide effects and explore therapeutic relevance.