| 1. |
- Jensen, Kasper P., et al.
(författare)
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A comparison of the tetrapyrrole cofactors in nature and their tuning by axial ligands
- 2008
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Ingår i: Computational modeling for homogeneous and enzymatic catalysis. - 9783527318438 ; , s. 27-56
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Bokkapitel (övrigt vetenskapligt/konstnärligt)abstract
- This chapter illustrates how quantum chemical calculations can be used to elucidate structural and functional aspects of tetrapyrrole cofactors, focusing on porphyrins, cobalamins, coenzyme F430, and chlorophyll. A particular emphasis is put on the biochemical significance of axial ligands, which can tune the function of the tetrapyrroles. With the use of quantum chemical calculations, it is possible to draw important conclusions regarding aspects of tetrapyrroles that could not otherwise be accessed. The results show that the general reactivity is mainly determined by the metal and the tetrapyrrole ring system, whereas the electronic structure and reactivity are tuned by the choice of axial ligands, providing a unique insight into the design of cofactors in nature.
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| 2. |
- Roos, Björn, et al.
(författare)
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Molecular orbital theory.
- 2003
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Ingår i: Comprehensive Coordination Chemistry II. - 0080437486 - 9780080437484
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Bokkapitel (refereegranskat)abstract
- Abstract is not available
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| 3. |
- Ryde, Ulf, et al.
(författare)
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Computational Studies of Molybdenum and Tungsten Enzymes
- 2016. - 7
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Ingår i: Molybdenum and Tungsten Enzymes: Spectroscopic and Theoretical Investigations. - Cambridge : Royal Society of Chemistry. - 2045-547X. - 9781782628781 - 9781782628842 ; 2017-January:7, s. 275-321
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Bokkapitel (refereegranskat)abstract
- We review computational studies of three important mono-nuclear molybdenum oxo-transfer enzymes, dimethylsulfoxide reductase, sulfite oxidase and xanthine oxidase. We show that calculated energies for these reactions are very sensitive to details in the calculations, in particular to the density-functional method employed and the size of the basis set, but the treatment of dispersion and solvation effects is also crucial, as well as the definition of the reference state. We point out problems with standard quantum-mechanical (QM) cluster calculations, regarding the selection of the QM system and atomic coordinate constraints. Combined QM and molecular mechanics (QM/MM) methods also have important problems, which can be solved by calculations with very large QM systems (400-1000 atoms). Many studies have been published that reproduce experimentally measured activation energies, but for the wrong reason. We also compare the properties of molybdenum and tungsten and discuss why the active sites of the three families of molybdenum oxo-transfer enzymes are so different.
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| 6. |
- Söderhjelm, Pär, et al.
(författare)
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Quantum mechanics in structure-based ligand design
- 2012
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Ingår i: Protein-ligand interactions. - Weinheim, Germany : Wiley-VCH Verlag GmbH & Co. KGaA. - 9783527329663 - 9783527645947 ; 53, s. 121-143
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Bokkapitel (refereegranskat)
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