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Guan Y, Ingman VM, Rooks BJ, et al. AARON: An Automated Reaction Optimizer for New Catalysts. J Chem Theory Comput. 2018;14(10):5249-5261doi: 10.1021/acs.jctc.8b00578.
Guan, Y., Ingman, V. M., Rooks, B. J., & Wheeler, S. E. (2018). AARON: An Automated Reaction Optimizer for New Catalysts. Journal of chemical theory and computation, 14(10), 5249-5261. https://doi.org/10.1021/acs.jctc.8b00578
Guan, Yanfei, et al. "AARON: An Automated Reaction Optimizer for New Catalysts." Journal of chemical theory and computation vol. 14,10 (2018): 5249-5261. doi: https://doi.org/10.1021/acs.jctc.8b00578
Guan Y, Ingman VM, Rooks BJ, Wheeler SE. AARON: An Automated Reaction Optimizer for New Catalysts. J Chem Theory Comput. 2018 Oct 09;14(10):5249-5261. doi: 10.1021/acs.jctc.8b00578. Epub 2018 Sep 19. PMID: 30095903.
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J Chem Theory Comput. 2018 Oct 09;14(10):5249-5261. doi: 10.1021/acs.jctc.8b00578. Epub 2018 Sep 19.

AARON: An Automated Reaction Optimizer for New Catalysts.

Journal of chemical theory and computation

Yanfei Guan, Victoria M Ingman, Benjamin J Rooks, Steven E Wheeler

Affiliations

  1. Department of Chemistry , Texas A&M University , College Station , Texas 77842 , United States.
  2. Center for Computational Quantum Chemistry, Department of Chemistry , University of Georgia , Athens , Georgia 30602 , United States.

PMID: 30095903 DOI: 10.1021/acs.jctc.8b00578

Abstract

We describe an open-source computational toolkit (AARON: An Automated Reaction Optimizer for New catalysts) that automates the quantum mechanical geometry optimization and characterization of the transition state and intermediate structures required to predict the activities and selectivities of asymmetric catalytic reactions. Modern computational quantum chemistry has emerged as a powerful tool for explaining the selectivity and activity of asymmetric catalysts. However, reliably predicting the stereochemical outcome of realistic reactions often requires the geometry optimization of hundreds of transition state and intermediate structures, which is a tedious process. AARON automates these optimizations through an interface with a popular electronic structure package, accelerating quantum chemical workflows to enable the computational screening of potential catalysts. AARON is built using a collection of object-oriented Perl modules (AaronTools) that provide functionality to build and modify molecular and supramolecular structures. The main functionalities of AaronTools are also available as stand-alone command-line scripts. The core features of AaronTools and AARON are explained, and representative applications of AARON to both organocatalyzed and transition-metal-catalyzed reactions are presented.

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