Despite the ever-increasing availability and applicability of computational methods to questions of chemical significance, many chemists from purely experimental backgrounds find it difficult to begin integrating these methods into their research. To reduce this barrier of entry and catalyze non-computational chemists’ ability to take advantage of the insights computational studies can provide, we have developed a suite of tools, collectively known as QChASM (Quantum Chemistry Automation and Structure Modification) — which includes our computational workflow manager AaronJr (Automates Any Reaction or Optimization, Normally Just Right) as well as the AaronTools python packages and command line scripts for modifying and measuring chemical structures, to automate computational chemistry workflows.1–3
In this presentation, example applications4,5 will highlight how our tools can help chemists without a computational background conduct their own computational investigations and how the flexibility of these tools make them applicable to many different types of research questions. Additionally, these tools can help chemists already comfortable with computational work to improve efficiency in their workflows, from facilitating the modification of chemical structures to building input files and collecting results. This is done by providing an easy-to-use interface to popular computational chemistry software packages, which frees the user from spending their time and concentration on manually editing molecular structure files, monitoring running jobs, or scrutinizing thousands of lines of output for hints as to what caused a job to fail — allowing chemists to focus on chemistry.
- Guan, Y., Ingman, V. M., Rooks, B. J., and Wheeler, S. E. (2018). AARON: An Automated Reaction Optimizer for New Catalysts. J. Chem. Theory Comput., DOI: 10/gd8537.
- Ingman, V. M., Schaefer, A. J., Andreola, L. R., and Wheeler, S. E. (2020). QChASM: Quantum Chemistry Automation and Structure Manipulation. WIREs Comput. Mol. Sci., DOI: 10/gh63m5.
- Ingman, V. M., and Wheeler, S. E. AaronJr: Automates Any Reaction or Optimization, Normally Just Right. Manuscript in progress.
- Zhang, C., Tutkowski, B., J. DeLuca, R., A. Joyce, L., Wiest, O., and S. Sigman, M. (2017). Palladium-Catalyzed Enantioselective Heck Alkenylation of Trisubstituted Allylic Alkenols: A Redox-Relay Strategy to Construct Vicinal Stereocenters. Chem. Sci. 8, 2277–2282.
- Le, C. M., Hou, X., Sperger, T., Schoenebeck, F., and Lautens, M. (2015). An Exclusively Trans-Selective Chlorocarbamoylation of Alkynes Enabled by a Palladium/ Phosphaadamantane Catalyst. Angew. Chem. Int. Ed. 54, 15897–15900.