A computational protocol to model organophosph(on)ate chemical warfare agents and their simulants

The development of methods to detect chemical warfare agents (CWAs) remains an elusive target for academic and commercial researchers.

While it is possible to design destructive systems that act against a range of CWAs, detecting which specific CWA is present is much harder. As a first step to designing CWA-specific sensors the aim of this project was to develop a robust computational protocol to replicate CWA properties and interactions with potential binding agents.

The project developed a computational protocol to model CWAs and predict their chemical and physical properties. The method was extended to include models of CWAs bound within molecules which could be used to detect and neutralise their toxic effects. The results have been published in a series of four research papers.