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Incorporating anionic ligands in chemical space exploration with new ligand additivity relationships
Chemical space exploration motivates the development of data-driven models that bypass explicit computation or experiment. …
ChemRxiv
Role of Active Site Residues and Weak Noncovalent Interactions In Substrate Positioning in N,N-Dimethylformamidase
N,N-Dimethylformamide (DMF) is a pollutant that can be metabolized naturally by DMF-utilizing microorganisms, via the non-heme iron …
ChemRxiv
CH-π Interactions Confer Orientational Flexibility in Protein–Carbohydrate Binding Sites
Protein-carbohydrate binding is essential for biological function and is driven by non-covalent interactions, including hydrogen bonds …
ChemRxiv
Data-driven discovery of water-stable metal-organic frameworks with high water uptake capacity
Metal-organic frameworks (MOFs) are promising candidate materials for applications that would benefit from precise chemical patterning, …
ChemRxiv
Computational Exploration of Codoped Fe and Ru Single-Atom Catalysts for the Oxygen Reduction Reaction
Monocyclic Azetidines via a Visible-Light-Mediated Aza Paternò-Büchi Reaction of Ketone-Derived Sulfonylimines
Blueprints for the Geometric Control of NHC-CDI Isomers
CoRE MOF DB: a curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening
We present an updated version of the CoRE MOF database, which includes a curated set of computation-ready MOF crystal structures …
ChemRxiv
Tracing the stepwise Darwinian evolution of a plant halogenase
Halogenation chemistry is rare in plant metabolism, with the chloroalkaloid acutumine produced by Menispermaceae species being the only …
bioRXiv
Controlled Gel Toughening with Tetrafunctional Cyclobutane Mechanophores
ChemRxiv