Open, Cross Platform Chemistry Application Unifying Structure Manipulation, External Tools, Databases and Visualization

Abstract

Abstract : Report developed under SBIR contract for topic #A10-110. The overarching goal of this project is the creation of the leading computational chemistry workbench, making the premier computational chemistry codes and databases easily accessible to chemistry practitioners. This will be accomplished by creating an open, extensible application framework that puts computational tools, data, and domain-specific knowledge at the fingertips of chemists. A data-centric approach to chemistry, storing all data in a searchable database, will empower users to efficiently collaborate, innovate, and push the frontiers of research. This report documents the project at its mid-point, documenting an open and extensible approach to computational chemistry. Desktop integration with high performance computing resources, seamless execution of external computational chemistry packages from within a molecular editor. Next generation, scalable rendering techniques enable researchers to build and visualize very large simulations with data structures poised to enable client-server desktop functionality in the second half of the project. Integration of these features with powerful analysis tools and an informatics approach leveraging best-of-breed NoSQL databases, in order to store, search and retrieve relevant results when they are needed.