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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26401
|2 doi
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|a pubmed25n1048.xml
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|a DE-627
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|a eng
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|a Paiva, Pedro
|e verfasserin
|4 aut
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|a Assessing the validity of DLPNO-CCSD(T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions
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|c 2020
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 14.06.2021
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|a Date Revised 14.06.2021
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2020 Wiley Periodicals LLC.
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|a The domain-based local pair natural orbital coupled-cluster with single, double, and perturbative triples excitation (DLPNO-CCSD(T)) method was employed to portray the activation and reaction energies of four ubiquitous enzymatic reactions, and its performance was confronted to CCSD(T)/complete basis set (CBS) to assess its accuracy and robustness in this specific field. The DLPNO-CCSD(T) results were also confronted to those of a set of density functionals (DFs) to understand the benefit of implementing this technique in enzymatic quantum mechanics/molecular mechanics (QM/MM) calculations as a second QM component, which is often treated with DF theory (DFT). On average, the DLPNO-CCSD(T)/aug-cc-pVTZ results were 0.51 kcal·mol-1 apart from the canonic CCSD(T)/CBS, without noticeable biases toward any of the reactions under study. All DFs fell short to the DLPNO-CCSD(T), both in terms of accuracy and robustness, which suggests that this method is advantageous to characterize enzymatic reactions and that its use in QM/MM calculations, either alone or in conjugation with DFT, in a two-region QM layer (DLPNO-CCSD(T):DFT), should enhance the quality and faithfulness of the results
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a DLPNO-CCSD(T)
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| 650 |
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|a benchmarking
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|a coupled cluster
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|a density functional theory
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|a quantum mechanics
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|a Amino Acids
|2 NLM
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|a Ubiquitins
|2 NLM
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|a Ubiquitin-Activating Enzymes
|2 NLM
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| 650 |
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|a EC 6.2.1.45
|2 NLM
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| 700 |
1 |
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|a Ramos, Maria J
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Fernandes, Pedro A
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 29 vom: 01. Nov., Seite 2459-2468
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
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|g volume:41
|g year:2020
|g number:29
|g day:01
|g month:11
|g pages:2459-2468
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|u http://dx.doi.org/10.1002/jcc.26401
|3 Volltext
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