Nature Communications · 2022 · 46 citations · 24 references
Natural SciencesChemical EngineeringChemistryBiocatalysisCatalysisEnzymologyCatalyst DesignCatalytic MechanismsEnzymatic CatalysisEnzyme CatalysisEnzyme-substrate RecognitionPhotocatalysisAlkyl Cross-couplingMetal CatalystsMetal-complex PhotocatalysisPhotochemical StabilityPhotochemical Synthesis Of CatalystsSingle-atom CatalysisSingle-atom Catalyst DesignSingle-atom Catalysts
Abstract Anchoring single metal atoms on enzymes has great potential to generate hybrid catalysts with high activity and selectivity for reactions that cannot be driven by traditional metal catalysts. Herein, we develop a photochemical method to construct a stable single-atom enzyme-metal complex by binding single metal atoms to the carbon radicals generated on an enzyme-polymer conjugate. The metal mass loading of Pd-anchored enzyme is up to 4.0% while maintaining the atomic dispersion of Pd. The cooperative catalysis between lipase-active site and single Pd atom accelerates alkyl-alkyl cross-coupling reaction between 1-bromohexane and B -n-hexyl-9-BBN with high efficiency (TOF is 540 h −1 ), exceeding that of the traditional catalyst Pd(OAc) 2 by a factor of 300 under ambient conditions.
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Canonical sampling through velocity rescaling
Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text
Natural Sciences, Chemistry, Physics +17
LINCS: A linear constraint solver for molecular simulations
Berk Hess, Henk Bekker, Herman J. C. Berendsen et al. · Journal of Computational Chemistry · 1997 · 17.1K citations
Natural Sciences, Chemistry, Physics +14