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The Energetic Landscape of CH–π Interactions in Protein–Carbohydrate Binding
CH–π interactions between carbohydrates and aromatic amino acids play an essential role in biological systems that span all domains of …
PDF Cite DOI ChemRxiv
The Energetic Landscape of CH–π Interactions in Protein–Carbohydrate Binding
No Bridge between Us: EXAFS and Computations Confirm Two Distant Iron Ions Comprise the Active Site of Alkane Monooxygenase (AlkB)
Alkane monooxygenase (AlkB) is the dominant enzyme that catalyzes the oxidation of liquid alkanes in the environment. Two recent …
PDF Cite DOI ChemRxiv
No Bridge between Us: EXAFS and Computations Confirm Two Distant Iron Ions Comprise the Active Site of Alkane Monooxygenase (AlkB)
Computational Investigation of the Role of Metal Center Identity in Cytochrome P450 Enzyme Model Reactivity
Mononuclear Fe enzymes such as heme-containing cytochrome P450 enzymes catalyze a variety of C–H activation reactions under ambient …
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Computational Investigation of the Role of Metal Center Identity in Cytochrome P450 Enzyme Model Reactivity
Enabling Selective Mechanochemical Scission of Network Crosslinks by Exchanging Single Carbon Atoms for Silicon
Force-Activated Spin-Crossover in Fe²⁺ and Co²⁺ Transition Metal Mechanophores
Transition metal mechanophores exhibiting force-activated spin-crossover are attractive design targets, yet large-scale discovery of …
PDF Cite DOI ChemRxiv
Force-Activated Spin-Crossover in Fe²⁺ and Co²⁺ Transition Metal Mechanophores
Tuning Metal-Organic Framework Linker Chemistry for Transition Metal Ion Separations
The pressing demand for critical metals necessitates the development of advanced ion separation technologies for circular resource …
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Tuning Metal-Organic Framework Linker Chemistry for Transition Metal Ion Separations
Many-body expansion based machine learning models for octahedral transition metal complexes
Graph-based machine learning (ML) models for material properties show great potential to accelerate virtual high-throughput screening …
PDF Cite DOI arXiv
Many-body expansion based machine learning models for octahedral transition metal complexes
Graph neural networks for predicting metal–ligand coordination of transition metal complexes
High-throughput virtual screening campaigns are invaluable for surveying the combinatorial space of possible transition metal complexes …
ChemRxiv
Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes
The breadth of transition metal chemical space covered by databases such as the Cambridge Structural Database and the derived …
PDF Cite DOI ChemRxiv
Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes
React-OT: Optimal Transport for Generating Transition State in Chemical Reactions
Transition states (TSs) are transient structures that are key in understanding reaction mechanisms and designing catalysts but …
arXiv