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- W2326532005 abstract "Accurate predictions of photoexcitation properties are a major challenge for modern methods of theoretical chemistry. We show here how approximate coupled-cluster singles and doubles (CC2) calculations in combination with the reduced virtual space (RVS) approach can be employed in studies of excited states of large biomolecular systems. The RVS-CC2 approach is used for accurately predicting optical properties of the p-hydroxybenzylidene-dihydroimidazolinone (p-HBDI) chromophore embedded in green fluorescent protein (GFP) models using quantum mechanical calculations in combination with large basis sets. We study the lowest excited states for the isolated and protein-embedded chromophore in two different protonation states, and show how omitting high-lying virtual orbitals in the RVS calculation of excitation energies renders large-scale CC2 studies computationally feasible. We also discuss how the error introduced by the RVS approach can be systematically estimated and controlled. The obtained CC2 excitation energies of 3.13–3.27 and 2.69–2.77 eV for the two protonation states of different protein models are in excellent agreement with the maxima of the experimental absorption spectra of 3.12–3.14 and 2.61–2.64 eV, respectively. Thus, the calculated energy splitting between the excited states of the two protonation states is 0.44–0.52 eV, which agrees very well with the experimental value of 0.48–0.51 eV. The calculations at the RVS-CC2 level on the protein models show the importance of using large QM regions in studies of biochromophores embedded in proteins." @default.
- W2326532005 created "2016-06-24" @default.
- W2326532005 creator A5003354370 @default.
- W2326532005 creator A5028037561 @default.
- W2326532005 creator A5057402304 @default.
- W2326532005 creator A5063740635 @default.
- W2326532005 date "2015-02-09" @default.
- W2326532005 modified "2023-10-17" @default.
- W2326532005 title "Coupled-Cluster Studies of Extensive Green Fluorescent Protein Models Using the Reduced Virtual Space Approach" @default.
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- W2326532005 doi "https://doi.org/10.1021/jp5120898" @default.
- W2326532005 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25613980" @default.
- W2326532005 hasPublicationYear "2015" @default.
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