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- W2033412062 abstract "We report the results of quantum mechanical - molecular mechanical (QM/MM) simulations aiming to elucidate the mechanism of kindling of the initially non-fluorescent protein asFP595, which is a mutated variant of the chromoprotein asCP from the sea anemone <i>Anemonia sulcata</i>. asFP595 becomes brightly fluorescent (kindles) with emission at 595 nm in response to intense light irradiation at 568 nm. In simulations, we use the flexible effective fragment QM/MM method with the complete active space self-consistent field (CASSCF) wavefunctions in the quantum part and the AMBER force field parameters in the molecular mechanical part. We analyze the computed scans over potential energy surfaces of the ground and excited electronic states and consider details of the working hypothesis that the <i>trans-cis</i> isomerization of the chromophore group inside the protein is responsible for kindling." @default.
- W2033412062 created "2016-06-24" @default.
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- W2033412062 date "2008-02-07" @default.
- W2033412062 modified "2023-09-23" @default.
- W2033412062 title "Simulations on the kindling mechanism of the asFP595 fluorescent protein" @default.
- W2033412062 doi "https://doi.org/10.1117/12.760963" @default.
- W2033412062 hasPublicationYear "2008" @default.
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