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The Key Role of Solvation in Enhancing Electrochemical Promotion of Brønsted Acid Catalysis
ChemRxiv
Physics-Based Molecular Fingerprints from Spectral Graph Theory Provide Efficient Geometry-Aware Measures of Chemical Similarity
arXiv
Enerzyme: A Framework for Efficient Training of Reactive Neural Network Potentials for Enzyme Catalysis with Application to Methyltransferases
Quantum mechanical (QM) cluster models provide an effective framework for mechanistic studies of enzymatic reactions but remain …
arXiv
ElemeNet: Multiscale Molecular Machine Learning with Uncertainty Quantification Across the Periodic Table
Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art …
arXiv
A Second-Sphere Threonine Residue Directs Iron-oxygen Species in a Fe(II)/α-Ketoglutarate-Dependent Isonitrile Synthase
Predicting Isomer and Spin-state Properties of Four-coordinate Transition Metal Complexes with Crystal Field Features
A previously unappreciated class of metal-dependent bile salt hydrolases from the human gut microbiome
Bile salt hydrolases (BSHs) are gut microbial enzymes that catalyze the deconjugation of glycine-or taurine-conjugated bile acids …
bioRxiv
Breaking the Conversion-Selectivity Constraint in Methane Oxidation through Product Stability Control
Late-Stage Fluorosulfurylation using Sulfuryl Fluoride Bound within a Metal–Organic Framework
ChemRxiv
Evaluating Large Language Models in Scientific Discovery
arXiv