Desktop Application for Assessment of Environmentally Important Chemical Aspects of Military Compounds

The objective of this SBIR program is to integrate scientific programs and associated databases within a Graphical User Interface (GUI)-driven wrapper to facilitate their use by the Army to assess the fate and transport of munitions and their effect on human health. The GUI will help ease data transfer between the programs, reducing the scope of user error and increasing productivity. In Phase I, CFDRC will demonstrate the proof-of-concept by designing and developing a preliminary desktop application manifested with a GUI. The GUI wrapper will have the options to retrieve information from a database and create new entries in the database. We plan to implement a reaction manager to create reaction mechanisms that can be used in kinetic modeling. A preliminary protocol for client-server communications will be implemented, which is aimed to facilitate the execution of CPU intensive computations on high-performance servers while running smaller jobs in the desktop. Finally, a molecule viewer will be integrated to view molecular structures stored in the database. In Phase II, Quantitative Structure Activity Relations (QSAR), quantum chemistry, and kinetic modeling programs will be seamlessly integrated with the database via the GUI wrapper.