This presentation will describe open-source curriculum from the Molecular Sciences Software Institute (the MolSSI) to teach programming and cheminformatics using nanoHUB. The MolSSI is an NSF-funded institute that aims to improve software, education, and training in the computational molecular sciences. MolSSI offers a wide range of educational resources that teach topics such as programming, best practices in software development, modular modeling, and cheminformatics, all in the context of computational molecular science and engineering. Faculty are welcome to adopt or adapt any of these resources for their courses. This presentation will describe MolSSI resources available on nanoHUB, particularly highlighting a cheminformatics module that has recently been published as a nanoHUB tool.

Ashley Ringer McDonald is a Professor of Chemistry at Cal Poly San Luis Obispo. She received her bachelor’s degree from Mississippi College and her Ph.D. from the Georgia Institute of Technology. Her research focuses on using multiscale modeling to study molecular interactions in complex chemical contexts. She serves on the Board of Directors for the Molecular Sciences Software Institute (the MolSSI), where she is the Director for Education, Training, and Faculty Development.

Network for Computational Nanotechnology (NCN)

Researchers should cite this work as follows:

• Ashley Ringer McDonald (2024), "Integrating Programming and Cheminformatics into the Molecular Science Curriculum: Resources from the Molecular Sciences Software Institute using nanoHUB," https://nanohub.org/resources/38483.

  BibTex | EndNote

1. chemistry
2. computational chemistry
3. molecular chemistry
4. MolSSI
5. Programming
6. python
7. python training
8. tutorial