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- W2994927503 abstract "The lytic polysaccharide monooxygenase (LPMO) enzymes boost polysaccharide depolymerization through oxidative chemistry, which has fueled the hope for more energy-efficient production of biofuel. We have recently proposed a mechanism for the oxidation of the polysaccharide substrate (Hedeg{aa}rd & Ryde, Chem. Sci. 2018, 9, 3866). In this mechanism, complexes with superoxide, oxyl, as well as hydroxyl (i.e. [CuO2]+, [CuO]+ and [CuOH]2+) cores were involved. These complexes can have both singlet and triplet spin states, and both spin-states may be important for how LPMOs function during catalytic turnover. Previous calculations on LPMOs have exclusively been based on density functional theory (DFT). However, different DFT functionals are known to display large differences for spin-state splittings in transition-metal complexes, and this has also been an issue for LPMOs. In this paper, we study the accuracy of DFT for spin-state splittings in superoxide, oxyl, and hydroxyl intermediates involved in LPMO turnover. As reference we employ multiconfigurational perturbation theory (CASPT2)." @default.
- W2994927503 created "2019-12-26" @default.
- W2994927503 creator A5030625494 @default.
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- W2994927503 creator A5081168473 @default.
- W2994927503 creator A5082445232 @default.
- W2994927503 creator A5089595497 @default.
- W2994927503 date "2020-01-01" @default.
- W2994927503 modified "2023-10-18" @default.
- W2994927503 title "Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes?" @default.
- W2994927503 cites W1965366440 @default.
- W2994927503 cites W1967796434 @default.
- W2994927503 cites W1978754214 @default.
- W2994927503 cites W1980212710 @default.
- W2994927503 cites W1988091937 @default.
- W2994927503 cites W1995038206 @default.
- W2994927503 cites W1997041494 @default.
- W2994927503 cites W1997124914 @default.
- W2994927503 cites W1997641598 @default.
- W2994927503 cites W1998613997 @default.
- W2994927503 cites W2000291296 @default.
- W2994927503 cites W2001332613 @default.
- W2994927503 cites W2004048511 @default.
- W2994927503 cites W2012778107 @default.
- W2994927503 cites W2013787274 @default.
- W2994927503 cites W2016800344 @default.
- W2994927503 cites W2022734245 @default.
- W2994927503 cites W2023271753 @default.
- W2994927503 cites W2024970531 @default.
- W2994927503 cites W2032719166 @default.
- W2994927503 cites W2034844831 @default.
- W2994927503 cites W2037514313 @default.
- W2994927503 cites W2047001080 @default.
- W2994927503 cites W2050782835 @default.
- W2994927503 cites W2053700373 @default.
- W2994927503 cites W2063825763 @default.
- W2994927503 cites W2064013442 @default.
- W2994927503 cites W2069006374 @default.
- W2994927503 cites W2075758526 @default.
- W2994927503 cites W2076263093 @default.
- W2994927503 cites W2078146328 @default.
- W2994927503 cites W2079935930 @default.
- W2994927503 cites W2086957099 @default.
- W2994927503 cites W2091513159 @default.
- W2994927503 cites W2093361709 @default.
- W2994927503 cites W2096747776 @default.
- W2994927503 cites W2097574296 @default.
- W2994927503 cites W2097764239 @default.
- W2994927503 cites W2098847222 @default.
- W2994927503 cites W2099740349 @default.
- W2994927503 cites W2104845210 @default.
- W2994927503 cites W2108274584 @default.
- W2994927503 cites W2112550585 @default.
- W2994927503 cites W2113975655 @default.
- W2994927503 cites W2119787018 @default.
- W2994927503 cites W2121980115 @default.
- W2994927503 cites W2134002147 @default.
- W2994927503 cites W2135362248 @default.
- W2994927503 cites W2139413502 @default.
- W2994927503 cites W2143981217 @default.
- W2994927503 cites W2150195378 @default.
- W2994927503 cites W2152513829 @default.
- W2994927503 cites W2169442257 @default.
- W2994927503 cites W2169886593 @default.
- W2994927503 cites W2179113683 @default.
- W2994927503 cites W2291103326 @default.
- W2994927503 cites W2313035794 @default.
- W2994927503 cites W2323891392 @default.
- W2994927503 cites W2340811384 @default.
- W2994927503 cites W2561236934 @default.
- W2994927503 cites W2562838412 @default.
- W2994927503 cites W2564714425 @default.
- W2994927503 cites W2567812713 @default.
- W2994927503 cites W2612489848 @default.
- W2994927503 cites W2735298024 @default.
- W2994927503 cites W2739130623 @default.
- W2994927503 cites W2746397541 @default.
- W2994927503 cites W2770036214 @default.
- W2994927503 cites W2773315466 @default.
- W2994927503 cites W2782674965 @default.
- W2994927503 cites W2785236199 @default.
- W2994927503 cites W2800725631 @default.
- W2994927503 cites W2897414744 @default.
- W2994927503 cites W4241228400 @default.
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- W2994927503 doi "https://doi.org/10.1039/c9dt04486h" @default.
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- W2994927503 hasPublicationYear "2020" @default.
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