Parameter optimization for chemical systems requires generation of initial guesses. These parameters should be generated using systematic sampling of parameter space, minimizing differences between output data and the corresponding reference data. In this paper we discuss the ParamChem project, which is creating reusable and extensible infrastructure for the computational chemistry community that will reduce unnecessary and eliminate redundancies in parametrized computations using modern software engineering tools. The paper particularly focuses on constructing and executing coupled molecular chemistry models as complicated workflow graphs. These workflow management capabilities have been integrated with the GridChem Science Gateway infrastructure through the TeraGrid advanced user support program. Further, we describe how the project is enabling a sustainable growth for science gateway infrastructure by building upon tools provided by the Open Gateway Computing Environments. The paper also discusses plans for integrating TeraGrid information, monitoring and prediction services to provide automated job scheduling with resource maintenance and fault aware services.

This paper introduces Cybershuttle, a new type of user-facing cyberinfrastructure that provides seamless access to a range of resources for researchers, enhancing their productivity. The Cybershuttle Research Environment is built on open source Apache Airavata software and uses a hybrid approach that integrates locally deployed agent programs with centrally hosted middleware. This enables end-to-end integration of computational science and engineering research across a range of resources, including users’ local resources, centralized university computing and data resources, computational clouds, and NSF-funded national-scale computing centers. To ensure a user-centered approach, we have designed the scientific user environments with the best user-centered design practices.

The Atomic, Molecular, and Optical Sciences Gateway (AMOSGateway) enables novice and experienced users to utilize state-of-the-art software suites for tackling problems central to atomic, molecular, and optical science. This international collaboration provides a free platform and coordinated approach for computational research, allowing the community to produce new scientific results on an unprecedented scale. Currently hosting 10 software packages, the advanced cyberinfrastructure of AMOSGateway impacts many areas, including quantum information, cold atoms/molecules, plasma physics, and astrophysics. Future updates will further simplify these complex tools through graphical user interfaces, fundamentally transforming how practitioners gain expertise in cutting-edge computational research.