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3
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 …
Chenru Duan
,
Adriana J. Ladera
,
Julian C.-L. Liu
,
Michael G. Taylor
,
Isuru Ariyarathna
,
Heather J. Kulik
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DOI
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 …
Azadeh Nazemi
,
Adam H. Steeves
,
David Kastner
,
Heather J. Kulik
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DOI
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 …
Chenru Duan
,
Aditya Nandy
,
Husain Adamji
,
Yuriy Roman-Leshkov
,
Heather J. Kulik
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DOI
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 …
Beverly Fu
,
Azadeh Nazemi
,
Benjamin J. Levin
,
Zhongyue Yang
,
Heather J. Kulik
,
Emily P. Balskus
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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 …
Liqi Wang
,
Ilia Kevlishvili
,
Tatiana B Kouznetsova
,
Shieh Peyton
,
Yangju Lin
,
Heather J. Kulik
,
Jeremiah Johnson
,
Stephen L Craig
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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 …
Natalie H. Chan
,
Christian Gomez
,
Vyshnavi Vennelakanti
,
Qian Du
,
Heather J. Kulik
,
Jared C. Lewis
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DOI
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 …
Christopher Brown
,
David Lundberg
,
Jessica Lamb
,
Ilia Kevlishvili
,
Denise Kleinschmidt
,
Yasmeen Alfaraj
,
Heather J. Kulik
,
Maria Ottaviani
,
Nathan Oldenhuis
,
Jeremiah Johnson
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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 …
Aditya Nandy
,
Husain Adamji
,
David Kastner
,
Vyshnavi Vennelakanti
,
Azadeh Nazemi
,
Mingjie Liu
,
Heather J. Kulik
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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 …
Narayana Aluru
,
Fikret Aydin
,
Martin Z. Bazant
,
Daniel Blankschtein
,
Alexandra H. Brozena
,
J. Pedro de Souza
,
Menachem Elimelech
,
Samuel Faucher
,
John T. Fourkas
,
Volodymyr B. Koman
,
Matthias Kuehne
,
Heather J. Kulik
,
Hao-Kun Li
,
Zhongwu Li
,
Arun Majumdar
,
Joel Martis
,
Rahul Prasanna Misra
,
Aleksandr Noy
,
Tuan Anh Pham
,
Haoran Qu
,
Archith Rayabharam
,
Mark A. Reed
,
Cody L. Ritt
,
Zuzanna Siwy
,
Michael S. Strano
,
Yuhuang Wang
,
Cheng Zhan
,
Ze Zhang
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