Kitware Receives Phase II Funding for the Development of a Computational Chemistry Workbench

Kitware has been awarded $730,000 in Phase II SBIR funding from the U.S. Army Engineering Research and Development Center (ERDC). This funding will be used for the continued development of an end-to-end workbench solution aimed at a wide range of chemists, from students right up to computational chemists.

Chemists have traditionally relied on an array of tools and databases that result in fragmented workflows, lost data, and databases that are too difficult to navigate. Without a comprehensive system, these problems will continue to prevail as new computational tools and more comprehensive databases become available.

As part of this funding, Kitware will develop a suite of applications and libraries under the banner of Open Chemistry. Together the components will form an open, extensible application framework that puts computational tools, data, and domain specific knowledge at the fingertips of chemists. The framework will leverage existing computational chemistry tools to perform calculations, while providing pre- and post-processing of data, information storage, indexing, and visualization.

These tools will empower chemists to work collaboratively and provide improved visualization, exploration of chemical structures and analysis of chemical data. These applications are designed to be user-friendly, scalable, and network-aware, acting as the central component in computational chemistry workflows. These features will also make Open Chemistry applications ideal for training future generations of chemists, as it will allow them to view, explore, and interact with chemical data in ways that are not yet possible.

“The time is now for computational chemistry to move into the digital age,” said Dr. Marcus D. Hanwell, Principal Investigator for this project. “Making chemical data more accessible and easier to explore will allow researchers to push the frontiers of research and make breakthroughs in a wide range of fields including biology, materials science, and nanotechnology, to name but a few.”

This announcement marks Kitware’s move into the computational chemistry field, an area where the company believes there is great possibility for improvement through the use of open-source software tools such as those under development in this Phase II.

For more information on Kitware’s Open Chemistry work, and how it can improve the computational chemistry workflow, please see

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