Viral infections, including gastroenteritis, meningitis, and hepatitis, are often a result of exposure to improperly treated water. A vital aspect of our water treatment system is the inactivation of water borne pathogens using chlorine, ultra violet irradiation or ozone. Despite having employed these disinfection methods for decades, the exact mechanisms by which they cause inactivation are poorly understood, as are the differences in efficacy for specific pathogens. The susceptibility of dangerous unculturable viruses to these disinfection methods is also unknown due to an inability to perform experiments on such viruses in vitro. Because of this knowledge gap, water treatment systems routinely administer disinfectants at higher concentrations than needed to achieve inactivation. Indiscriminate overdosing of water, particularly using free chlorine, leads to the proliferation of harmful byproducts and unnecessary handling of dangerous chemicals.

To elucidate virus inactivation mechanisms for the improvement of disinfection techniques, our lab is working towards creating a predictive molecular model using computational chemistry and experimental techniques. Thus far computational approaches include: development of a reactive force field and quantum mechanical molecular methods (QM/MM) to show bond breaking and formation during protein oxidation; docking studies to determine susceptible locations of protein oxidation; and molecular dynamics simulations to reveal effects of oxidation on virus protein function and flexibility.

From this research, we can gain insight into the mechanisms of protein oxidation, determine patterns in virus structure/function, determine which areas of the viruses are susceptible to oxidation, and quantify other effects of protein oxidation. Our results will improve water treatment systems, impact the sustainable use of water disinfectants, and benefit both public and environmental health.