Computers used to find safer bioagent decontaminating methods

U.S. researchers are using computer programs to find new, and substantially safer, means of decontaminating deadly chemical and biological agents.

A team from the Lawrence Livermore National Laboratory in California recently demonstrated that they can reduce the number of hazardous experiments needed to discover new decontamination pathways with computer models that use the first principals of molecular dynamics, according to

The researchers used an FPMD model to simulate known oxidation and hydrolysis pathways of VX nerve agent and compared the results to their actual experimental findings. They found a remarkable agreement between the results and believe that they have validated their method for understanding how VX interacts with decontamination solutions.

As a result, the team has reduced the number of experiments that would normally have required handling the highly toxic nerve agent, reports.

There have been other studies conducted on VX decontamination, but Phil Gee, the team's leader, said that this is the first time the solvent has been treated explicitly, allowing for greater accuracy.

"Solvent conditions are known to have a profound effect on the mechanism of decomposition," Gee said, RSC.orgqu reports. "The main degradation product of VX can, in a certain pH range, be just as toxic as the agent itself."