Integrated Web User Interface for Multi-Scale Chemical Physics Simulations

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 have been developing a user-friendly, Web-based platform for accessing a wide variety of computational Chemistry/Physics software packages in the Phase I period. A prototype Web interface has been produced that independently manages MM and QM calculations. This will allow us, in further developments in the Phase II period, to support a multitude of molecular and macromolecular simulation packages and to support molecular/biomolecular simulations on local, remote and cloud resources; 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.