New Tools for Making Computational Quantum Chemistry Simpler

Computational quantum chemistry can be used to gain insight into reactivity and simulate properties or spectra. However, conducting computational studies often requires using command line interfaces, which have a steep learning curve. A simpler alternative to command line interfaces is graphical user interfaces. Existing graphical interfaces are often insufficient to handle every task that one encounters during a computational study: building structures, setting up computations, viewing calculated properties, and creating publication-quality graphics. I have built SEQCROW¹ : a collection of tools with a graphical interface for facilitating computational chemistry studies. SEQCROW allows for structures to be built and modified quickly. My tools also allow for computations to be set up, run, and processed. With SEQCROW, users can analyze Fukui functions ² , vibrational modes, simulated spectra, and several structure-based parameters: Sterimol ³ , ligand cone angles ^4,5 , and buried volume ⁶ . SEQCROW will also enable users to automate transition state searches. SEQCROW is built as a plugin for UCSF ChimeraX ⁷.

References

1. Schaefer, A. J.; Ingman, V. M.; Wheeler, S. E. SEQCROW: A ChimeraX bundle to facilitate quantum chemical applications to complex molecular systems. J Comput Chem 2021, 42, 1750-1754.
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7. Goddard, T. D.; Huang, C. C.; Meng, E. C.; Pettersen, E. F.; Couch, G. S.; Morris, J. H.; Ferrin, T. E. UCSF ChimeraX: Meeting modern challenges in visualization and analysis. Protein Sci. 2018, 27, 14-25.