2023
Bridging the Coordination Chemistry of Small Compounds and Metalloproteins Using Machine Learning
Kapuścińska K, Dukała Z, Doha M, Ansari E, Wang J, Brudvig G, Brooks B, Amin M. Bridging the Coordination Chemistry of Small Compounds and Metalloproteins Using Machine Learning. Journal Of Chemical Information And Modeling 2023, 64: 2586-2593. PMID: 38054243, DOI: 10.1021/acs.jcim.3c01564.Peer-Reviewed Original ResearchOxidation stateMetal ionsActive siteCambridge Crystallographic Data CentreMetal oxidation stateElectron transfer reactionsStandard reduction potentialLower oxidation statesX-ray crystallographyCoordination chemistryCryogenic electron microscopyMetal clustersTransfer reactionsReaction mechanismReduction potentialXFEL crystallographyMetalloproteinsAppropriate experimental conditionsSmall moleculesCrystallographySmall compoundsSpecific reactionElectron microscopyRemarkable efficiencyMetals
1989
Oxidation of exogenous substrates by the O2-evolving center of photosystem II and related catalytic air oxidation of secondary alcohols via a tetranuclear manganese(IV) complex.
Beck W, Sears J, Brudvig G, Kulawiec R, Crabtree* R. Oxidation of exogenous substrates by the O2-evolving center of photosystem II and related catalytic air oxidation of secondary alcohols via a tetranuclear manganese(IV) complex. Tetrahedron 1989, 45: 4903-4911. DOI: 10.1016/s0040-4020(01)85159-0.Peer-Reviewed Original ResearchMn complexesH2O oxidationOxidation stateAir oxidationStrong oxidantsSecondary alcoholsPhotosynthetic H2O oxidationPhotosystem IIS1 stateLower oxidation statesCatalytic air oxidationLight-driven generationO2 evolution activityOxidation chemistryO2-evolving centerCatalytic cycleOxidizing statePrimary aminesSecondary aminesReductive mechanismOxidationComplexesExogenous ligandsCenter actsOxidants