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

Authors :
Bennie, Simon J.
van der Kamp, Marc W.
Pennifold, Robert C. R.
Stella, Martina
Manby, Frederick R.
Mulholland, Adrian J.
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