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

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A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase. / Bennie, Simon; Van der Kamp, Marc; Pennifold, Robert; Stella, Martina; Manby, Fred; Mulholland, Adrian.

In: Journal of Chemical Theory and Computation, Vol. 12, No. 6, 14.06.2016, p. 2689-2697.

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Bennie, Simon ; Van der Kamp, Marc ; Pennifold, Robert ; Stella, Martina ; Manby, Fred ; Mulholland, Adrian. / A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase. In: Journal of Chemical Theory and Computation. 2016 ; Vol. 12, No. 6. pp. 2689-2697.

Bibtex

@article{20be6090f88a43728b4bddeff1cdd152,
title = "A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase",
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.",
keywords = "Enzyme reaction, multiscale modeling, QM/MM, CCSD(T), DFT",
author = "Simon Bennie and {Van der Kamp}, Marc and Robert Pennifold and Martina Stella and Fred Manby and Adrian Mulholland",
year = "2016",
month = "6",
day = "14",
doi = "10.1021/acs.jctc.6b00285",
language = "English",
volume = "12",
pages = "2689--2697",
journal = "Journal of Chemical Theory and Computation",
issn = "1549-9618",
publisher = "American Chemical Society",
number = "6",

}

RIS - suitable for import to EndNote

TY - JOUR

T1 - A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase

AU - Bennie, Simon

AU - Van der Kamp, Marc

AU - Pennifold, Robert

AU - Stella, Martina

AU - Manby, Fred

AU - Mulholland, Adrian

PY - 2016/6/14

Y1 - 2016/6/14

N2 - 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.

AB - 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.

KW - Enzyme reaction

KW - multiscale modeling

KW - QM/MM

KW - CCSD(T)

KW - DFT

U2 - 10.1021/acs.jctc.6b00285

DO - 10.1021/acs.jctc.6b00285

M3 - Article

VL - 12

SP - 2689

EP - 2697

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 6

ER -