ct8b00578_si_002.xyz (565.48 kB)
AARON: An Automated Reaction Optimizer for New Catalysts
dataset
posted on 2018-08-10, 00:00 authored by Yanfei Guan, Victoria M. Ingman, Benjamin J. Rooks, Steven E. WheelerWe 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.