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Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character Across Known Transition Metal Complex Ligands
Accurate virtual high-throughput screening (VHTS) of transition metal complexes (TMCs) remains challenging due to the possibility of …
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Influence of the Greater Protein Environment on the Electrostatic Potential in Metalloenzyme Active Sites: The Case of Formate Dehydrogenase
The Mo/W-containing metalloenzyme formate dehydrogenase (FDH) is an efficient and selective natural catalyst that reversibly converts …
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Machine learning models predict calculation outcomes with the transferability necessary for computational catalysis
Virtual high-throughput screening (VHTS) and machine learning (ML) have greatly accelerated the design of single-site transition-metal …
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Mechanistic Studies of a Skatole-Forming Glycyl Radical Enzyme Suggest Reaction Initiation via Hydrogen Atom Transfer
Gut microbial decarboxylation of amino acid-derived arylacetates is a chemically challenging enzymatic transformation which generates …
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Mechanochemically Assisted Release of Hydrogen Fluoride and its Application in Triggered Polymer Degradation
Hydrogen fluoride (HF) is a versatile reagent for material remodeling, with applications in self-immolative polymers, remodeled …
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Non-native Anionic Ligand Binding and Reactivity in Engineered Variants of the Fe(II)- and α-Ketoglutarate-Dependent Oxygenase, SadA
Mononuclear non-heme Fe(II)- and alpha-ketoglutarate dependent oxygenases (FeDOs) catalyze site-selective C-H hydroxylation. Variants …
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Non-native Anionic Ligand Binding and Reactivity in Engineered Variants of the Fe(II)- and α-Ketoglutarate-Dependent Oxygenase, SadA
Plug-and-Play Heterogeneous Catalysis with Metal–Organic Cage-Crosslinked Polymers
The immobilization of homogeneous catalysts onto solid supports to improve recyclability while maintaining catalytic efficiency is …
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Using Computational Chemistry to Reveal Nature's Blueprints for Single-Site Catalysis of C–H Activation
The challenge of activating inert C–H bonds motivates a study of catalysts that draws from what can be accomplished by natural enzymes …
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Fluids and Electrolytes under Confinement in Single-Digit Nanopores
Confined fluids and electrolytes in nanopores exhibit rich and surprising physics and chemistry that impact the mass transport and …
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