The Molecular Sciences Software Institute will serve as a nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists – a broad field including of biomolecular simulation, quantum chemistry, and materials science. Read more.


At the heart of the MolSSI's effort will be a team of molecular scientists, computer scientists, and applied mathematicians with advanced software engineering expertise. The MolSSI team is made up of the Board of Directors, the Science and Software Advisory Board, and the Software Fellows & Scientists.


The MolSSI provides access to both software tools and educational materials relevant to the computational molecules sciences. We welcome community contributions to the available resources.

Education & Outreach

The MolSSI will support a series of community-led workshops targeting software-related challenges relevant to the computational molecular sciences, as well as numerous Software Summer Schools focused on students across the U.S.

News & Events

Look here for information about upcoming MolSSI-sponsored events, as well as details regarding Software Fellowships, open Software Scientist positions, and much more.