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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
Strong pore hydrophilicity and low confinement drive water permeability inside cage-like metal-organic frameworks
Metal-organic frameworks (MOFs) with cage-like narrow openings and large internal cavities have shown potential for addressing …
ChemRxiv
A Second-Sphere Threonine Residue Directs Iron-oxygen Species in a Fe(II)/α-Ketoglutarate-Dependent Isonitrile Synthase
Programming Polymer Network Topology via Homochiral Self-Sorting
Stability-Aware Multi-Objective Discovery of Metal-Organic Frameworks for Direct Air Capture
The direct air capture (DAC) of carbon dioxide from the atmosphere requires sorbents that combine strong adsorption at dilute CO2 …
ChemRxiv
Predicting Isomer and Spin-state Properties of Four-coordinate Transition Metal Complexes with Crystal Field Features
The BOS-TMC Dataset: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States
We present the Boston Open-Shell Transition Metal Complex (BOS-TMC) dataset, a set of density functional theory (DFT) properties for …
arXiv
The BOS-Lig Dataset: Accurate Ligand Charges from a Consensus Approach for 66,810 Experimentally Synthesized Ligands
Understanding ligand properties is essential for computational high-throughput screening of transition metal complexes. However, ligand …
arXiv
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