Quantum mechanical energy-based screening of combinatorially generated library of tautomers. TauTGen: A tautomer generator program

Maciej Harańczyk, Maciej Gutowski

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

We describe a procedure of finding low-energy tautomers of a molecule. The procedure consists of (i) combinatorial generation of a library of tautomers, (ii) screening based on the results of geometry optimization of initial structures performed at the density functional level of theory, and (iii) final refinement of geometry for the top hits at the second-order Möller-Plesset level of theory followed by single-point energy calculations at the coupled cluster level of theory with single, double, and perturbative triple excitations. The library of initial structures of various tautomers is generated with TauTGen, a tautomer generator program. The procedure proved to be successful for these molecular systems for which common chemical knowledge had not been sufficient to predict the most stable structures. © 2007 American Chemical Society.

Original languageEnglish
Pages (from-to)686-694
Number of pages9
JournalJournal of Chemical Information and Modeling
Volume47
Issue number2
DOIs
Publication statusPublished - Mar 2007

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