Although the practice of disinfection has been credited for millions of saved lives and avoided illnesses since drinking water was first chlorinated to combat cholera a century ago, our grasp of what makes disinfection work remains elusive. Many virus strains still cannot be cultured; hence, their susceptibility to disinfection cannot be tested by in vitro experiment. Moreover, models based solely on virus protein or genome composition have proven inadequate for reliably predicting the effectiveness of inactivation for a given virus/disinfectant pair.
In this project, we will apply molecular modeling methods to develop a mechanistic understanding of disinfection that combines virus composition, structure and function into a predictive model for assessing virus susceptibility to inactivation. Molecular dynamics simulation and docking studies will be performed in concert with experimental measurements to identify how targeted oxidation affects virus protein function.
Presented at the AEESP Conference, University of Michigan, Ann Arbor, MI