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AsqJ

This dataset derived results are published in:

Manuscript title: On how the binding cavity of AsqJ dioxygenase controls the desaturation reaction regioselectivity: a QM/MM study

Journal: J. Biol. Inorg. Chem.

DOI: 10.1007/s00775-018-1575-3

Clavaminic acid sythase (CAS) catalysed reactions DOI: 10.19061/iochem-bd-4-25

Investigation of CAS multifuntionality and selectivity: hydroxylation of deoxyguanidinoproclavaminate (DGPC), desaturation of dihydroclavaminate (DHC) and desaturation/hydroxylation of deoxyproclavaminate (DPC).

This dataset derived results are published in:

Manuscript title: Enzyme multifunctionality via control of substrate positioning within the catalytic cycle ‐ a QM/MM study for clavaminic acid synthase

Journal: Chem. Eur. J.

DOI: 10.1002/chem.202004426

Cu_enolate_benchmark

No other publication derived

FtmF DOI: 10.19061/iochem-bd-4-8

This dataset derived results are published in:

Manuscript title: On the reaction mechanism of an endoperoxide ring formation by fumitremorgin B endoperoxidase. The right arrangement makes a difference.

Journal: J. Chem. Soc., Dalton Trans.

DOI: 10.1039/C9DT02581B

H6H_hydroxylation_QMMM DOI: 10.19061/iochem-bd-4-19

This dataset derived results are published in:

Manuscript title: Regioselectivity of hyoscyamine 6β-hydroxylase-catalysed hydroxylation as revealed by high-resolution structural information and QM/MM calculations

DOI: 10.1039/d0dt00302f

kanJ DOI: 10.19061/iochem-bd-4-18

Kanamycin B dioxygenase (KanJ) reaction mechanism

This dataset derived results are published in:

Manuscript title: A study on the structure, mechanism and biochemistry of kanamycin B dioxygenase (KanJ) ‐ an enzyme with a broad range of substrates

DOI: 10.1111/febs.15462

OH_rebound DOI: 10.19061/iochem-bd-4-73

This dataset derived results are published in:

Manuscript title: Radical ligand transfer: mechanism and reactivity governed by three-component thermodynamics

Journal: Chem. Sci.

DOI: 10.1039/d4sc01507j

Photo_CORM DOI: 10.19061/iochem-bd-4-32

This dataset derived results are published in:

Manuscript title: Mechanistic studies of visible light-induced CO release from a 3-hydroxybenzo[g]quinolone

DOI: 10.1039/D1RA07527F

T6ODM DOI: 10.19061/iochem-bd-4-21

This dataset derived results are published in:

Manuscript title: It takes two to tango - the case of thebaine 6-O-demethylase

Journal: Int. J. Biol. Macromol.

DOI: 10.1016/j.ijbiomac.2020.07.030

Thermal_CORM DOI: 10.19061/iochem-bd-4-78

No other publication derived