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Issue 13, 2013
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A polarizable embedding DFT study of one-photon absorption in fluorescent proteins

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Abstract

A theoretical study of the one-photon absorption of five fluorescent proteins (FPs) is presented. The absorption properties are calculated using a polarizable embedding approach combined with density functional theory (PE-DFT) on the wild-type green fluorescent protein (wtGFP) and several of its mutants (BFP, eGFP, YFP and eCFP). The observed trends in excitation energies among the FPs are reproduced by our approach when performing calculations directly on the crystal structures or when using structures extracted from molecular dynamics simulations. However, in the former case, QM/MM geometry optimization of the chromophores within a frozen protein environment is needed in order to reproduce the experimental trends. An explicit account of polarization in the force field is not needed to yield the correct trend between the different FPs, but it is necessary for reproducing the experimentally observed red shift from vacuum to protein. This is the first computational study of a range of fluorescent proteins using a polarizable embedding potential.

Graphical abstract: A polarizable embedding DFT study of one-photon absorption in fluorescent proteins

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Publication details

The article was received on 23 Dec 2012, accepted on 29 Jan 2013 and first published on 01 Feb 2013


Article type: Paper
DOI: 10.1039/C3CP44659J
Citation: Phys. Chem. Chem. Phys., 2013,15, 4735-4743
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    A polarizable embedding DFT study of one-photon absorption in fluorescent proteins

    M. T. P. Beerepoot, A. H. Steindal, J. Kongsted, B. O. Brandsdal, L. Frediani, K. Ruud and J. M. H. Olsen, Phys. Chem. Chem. Phys., 2013, 15, 4735
    DOI: 10.1039/C3CP44659J

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