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A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)2689-2697
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume12
Issue number6
Early online date19 May 2016
DOIs
DateSubmitted - 21 Mar 2016
DateAccepted/In press - 9 May 2016
DateE-pub ahead of print - 19 May 2016
DatePublished (current) - 14 Jun 2016

Abstract

Projector-based embedding has recently emerged as a robust and accurate method for the calculation of various electronic molecular properties. We present the coupling of projector embedding with quantum mechanical / molecular mechanical (QM/MM) modeling and apply it for the first time to an enzyme-catalyzed reaction. Using projector-based embedding, we combine coupled-cluster theory, density-functional theory (DFT) and molecular mechanics to compute energies for the proton abstraction from acetyl-coenzyme A by citrate synthase. By embedding correlated ab initio methods in DFT we eliminate functional sensitivity and obtain high-accuracy profiles in a procedure that is straightforward to apply.

    Research areas

  • Enzyme reaction, multiscale modeling, QM/MM, CCSD(T), DFT

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    Rights statement: This is the final published version of the article (version of record). It first appeared online via ACS at http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00285. Please refer to any applicable terms of use of the publisher.

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