A projector embedding approach for multiscale coupled-cluster calculations applied to citrate synthase.

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.

Creator(s) Simon Bennie, Frederick Manby
Publication date 07 Jun 2016
Language eng
Publisher University of Bristol
Licence Non-Commercial Government License for public sector information
DOI 10.5523/bris.2elwx7gwh5of1cean5iht89cm
Complete download (zip) http://data.bris.ac.uk/datasets/2elwx7gwh5of1cean5iht89cm/2elwx7gwh5of1cean5iht89cm.zip
Citation Simon Bennie, Frederick Manby (2016): A projector embedding approach for multiscale coupled-cluster calculations applied to citrate synthase.. https://doi.org/10.5523/bris.2elwx7gwh5of1cean5iht89cm
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