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A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase
- Source :
- Journal of Chemical Theory and Computation; June 2016, Vol. 12 Issue: 6 p2689-2697, 9p
- Publication Year :
- 2016
-
Abstract
- Projector-based embedding has recently emerged as a robust multiscale method for the calculation of various electronic molecular properties. We present the coupling of projector embedding with quantum mechanics/molecular mechanics 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 initiomethods in DFT we eliminate functional sensitivity and obtain high-accuracy profiles in a procedure that is straightforward to apply.
Details
- Language :
- English
- ISSN :
- 15499618 and 15499626
- Volume :
- 12
- Issue :
- 6
- Database :
- Supplemental Index
- Journal :
- Journal of Chemical Theory and Computation
- Publication Type :
- Periodical
- Accession number :
- ejs38956565
- Full Text :
- https://doi.org/10.1021/acs.jctc.6b00285