A Practical and Fast Method To Predict the Thermodynamic Preference of omega-Transaminase-Based Transformations

Robert J. Meier, Maria Gundersen Deslauriers, John Woodley, Martin Schürmann

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

A simple, easy-to-use, and fast approach method is proposed and validated that can predict whether a transaminase reaction is thermodynamically unfavourable. This allowed us to de-select, in the present case, at least 50% of the reactions because they were thermodynamically unfavourable as confirmed by experiment. Once a larger data base is established, in silico screening of several new reactions (new target molecules) can easily be performed each day.
Original languageEnglish
JournalChemCatChem
Volume7
Issue number17
Pages (from-to)2594-2597
ISSN1867-3880
DOIs
Publication statusPublished - 2015

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