Integrated Web User Interface for Multi-Scale Chemical Physics Simulations

Q-Chem, Inc. is submitting a DOE SBIR Phase I project (topic 9a), titled the Development of an Integrated Web User Interface for Multiscale Chemical-Physics Simulations, with Dr. Yihan Shao serving as the Principal Investigator and Prof. Lee Woodcock of the University of South Florida as the co-PI. In the last couple of decades, simulation and modeling methodologies have advanced considerably in academic laboratories, but wide availability of these new capabilities has lagged significantly, especially in the commercial sector. In large part, this is due to the absence of a general platform for intuitively preparing, executing, managing, and analyzing Chemical-Physics based simulations. Further complicating matters is the lack of universal standards across a diverse array of software packages, which severely hinders transitioning between packages, data sharing, and collaboration. In order to meet these challenges and to facilitate the deployment of new state-of- the-art computational methods, we propose the development of a user-friendly, Web- based platform for accessing a wide variety of computational Chemistry/Physics software packages. The proposed integrated Web user interface will build on the already momentous efforts made by Q-Chem developers in recent years; i.e. the development of open source platforms targeting both quantum mechanical (QM) calculations for small to medium-size molecules and molecular mechanical (MM) simulations for macromolecules. At the end of this Phase I period, a prototype Web interface will be produced that independently manages MM and QM calculations. This will allow us, in further developments, to support a multitude of molecular and macromolecular simulation packages; ultimately achieving our long-term goals of creating a user-friendly, highly extensible, package and platform independent Web-interface that promotes multiscale simulations, new methodologies, data sharing, and collaboration.