Publications

1. Stein RE, Wertz AE, Moore PJ, Shafaat HS. Identifying the proton donor in electrocatalytic hydrogen evolution by a model hydrogenase.. Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry, 2026.
2. North JA, Shafaat HS. Function, Structure, and Regulation of Nitrogen Fixation-like Metalloproteins for Nitrogen, Energy, Carbon, and Sulfur Metabolism.. Chemical reviews, 2026.
3. Lewis LC, Badve P, Vaca IP, Ajmera P, Lee Y, Alexandrova AN, Meier KK, Shafaat HS. A protein-based model of carbon monoxide dehydrogenase exhibits tunable covalency across cluster oxidation and ligand-bound states.. Chemical science, 2026.
4. Lin H, Eden GA, Shafaat HS, Nava M. Origin of Red Emission in Protein-Stabilized Copper Nanoparticles: Evidence for CuI-Metallothionein-Like Cluster Formation.. The journal of physical chemistry. B, 2026.
5. Teptarakulkarn PH, Treviño RE, Hansen AL, Laureanti JA, Buchko GW, Shaw WJ, Shafaat HS. Correlating Protein Dynamics and Catalytic Activity of a Model Hydrogenase Using Paramagnetic and Biological Nuclear Magnetic Resonance Spectroscopy.. Journal of the American Chemical Society, 2026.
6. Vallapurackal J, Mandal R, Bossenbroek J, Rubio AV, Poladian E, Collings JD, Torres C, Hendrickson M, Morales J, Lyons MB, Schultz K, Shafaat HS, Houk KN, Athavale SV. Biocatalytic, asymmetric radical hydrogenation of unactivated alkenes.. Science (New York, N.Y.), 2025.
7. Ford J, Goring AK, Lee Y, Chen M, Mahoney BJ, Sawaya MR, Shafaat HS, Loo JA, Clubb RT. Structural basis of heme scavenging by the ChtA and HtaA hemophores in Corynebacterium diphtheriae.. The Journal of biological chemistry, 2025.
8. Jespersen M, Greening C, Ernst L, Leung PM, Shafaat HS, Grinter R. Diverse lineages and adaptations of oxygen-adapted hydrogenases.. Trends in biochemical sciences, 2025.
9. Rajapakse S, Lee Y, Jayawardana SB, Helms J, Mondal P, Singh A, Pierce BS, Shafaat HS, Wijeratne GB. Modulation of heme peroxo nucleophilicities with axial ligands reveal key insights into the mechanistic landscape of nitric oxide synthase.. Chemical science, 2025.
10. Gan YJ, Hazel JM, Searle BC, Shafaat HS. Selective isotope labeling probes the chemical capacity and reaction mechanism of a heterobimetallic Mn/Fe protein.. Journal of inorganic biochemistry, 2025.
11. Yerbulekova A, Moshood Y, Griego L, Shafaat HS, Mirica LM. Spectroscopic and Computational Interrogation of a High-Valent Nickel-Dialkyl Complex Indicates Electronic Structure Asymmetry Drives C-C Bond Formation Reactivity.. Journal of the American Chemical Society, 2025.
12. Wertz AE, Rosenkampff I, Ibouanga P, Huber M, Hess CR, Rüdiger O, Shafaat HS. A semisynthetic, multicofactor artificial metalloenzyme retains independent site activity.. Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry, 2025.
13. Wertz AE, Shafaat HS. Developing photoactivated artificial enzymes for sustainable fuel production.. Current opinion in chemical biology, 2024.
14. Hazari N, Shafaat HS, Yang JY. Transforming Highly Oxidized and Reduced Carbon Feedstocks: Strategies for Catalytic CO2 and CH4 Valorization.. Accounts of chemical research, 2024.
15. Weber JE, McMillion ND, Hegg AS, Wertz AE, Aliahmadi M, Mercado BQ, Crabtree RH, Shafaat HS, Miller AJM, Holland PL. Isocyanide Ligation Enables Electrochemical Ammonia Formation in a Synthetic Cycle for N2 Fixation.. Journal of the American Chemical Society, 2024.
16. Tolbert GB, Jayawardana SB, Lee Y, Sun J, Qu F, Whitt LM, Shafaat HS, Wijeratne GB. Secondary Sphere Lewis Acid Activated Heme Superoxo Adducts Mimic Crucial Non-Covalent Interactions in IDO/TDO Heme Dioxygenases.. Chemistry (Weinheim an der Bergstrasse, Germany), 2024.
17. Wertz AE, Marguet SC, Turro C, Shafaat HS. Targeted Modulation of Photocatalytic Hydrogen Evolution Activity by Nickel-Substituted Rubredoxin through Functionalized Ruthenium Phototriggers.. Inorganic chemistry, 2024.
18. Lewis LC, Sanabria-Gracia JA, Lee Y, Jenkins AJ, Shafaat HS. Electronic isomerism in a heterometallic nickel-iron-sulfur cluster models substrate binding and cyanide inhibition of carbon monoxide dehydrogenase.. Chemical science, 2024.
19. Hooper RX, Wertz AE, Shafaat HS, Holland PL. Evaluating Diazene to N2 Interconversion at Iron-Sulfur Complexes.. Chemistry (Weinheim an der Bergstrasse, Germany), 2024.
20. Wertz AE, Teptarakulkarn P, Stein RE, Moore PJ, Shafaat HS. Rubredoxin Protein Scaffolds Sourced from Diverse Environmental Niches as an Artificial Hydrogenase Platform.. Biochemistry, 2023.
21. Shafaat HS, Manesis AC, Yerbulekova A. How to Build a Metalloenzyme: Lessons from a Protein-Based Model of Acetyl Coenzyme A Synthase.. Accounts of chemical research, 2023.
22. Grinter R, Kropp A, Venugopal H, Senger M, Badley J, Cabotaje PR, Jia R, Duan Z, Huang P, Stripp ST, Barlow CK, Belousoff M, Shafaat HS, Cook GM, Schittenhelm RB, Vincent KA, Khalid S, Berggren G, Greening C. Structural basis for bacterial energy extraction from atmospheric hydrogen.. Nature, 2023.
23. Tao W, Carter S, Trevino R, Zhang W, Shafaat HS, Zhang S. Reductive NO Coupling at Dicopper Center via a [Cu2(NO)2]2+ Diamond-Core Intermediate.. Journal of the American Chemical Society, 2022.
24. Manesis AC, Yerbulekova A, Shearer J, Shafaat HS. Thioester synthesis by a designed nickel enzyme models prebiotic energy conversion.. Proceedings of the National Academy of Sciences of the United States of America, 2022.
25. Kisgeropoulos EC, Gan YJ, Greer SM, Hazel JM, Shafaat HS. Pulsed Multifrequency Electron Paramagnetic Resonance Spectroscopy Reveals Key Branch Points for One- vs Two-Electron Reactivity in Mn/Fe Proteins.. Journal of the American Chemical Society, 2022.
26. Hayton TW, Shafaat HS. Periodic TableTalks: An Oasis of Science within a Conference Desert.. Inorganic chemistry, 2022.
27. Tao W, Yerbulekova A, Moore CE, Shafaat HS, Zhang S. Controlling the Direction of S-Nitrosation versus Denitrosation: Reversible Cleavage and Formation of an S-N Bond within a Dicopper Center.. Journal of the American Chemical Society, 2022.
28. Treviño RE, Shafaat HS. Protein-based models offer mechanistic insight into complex nickel metalloenzymes.. Current opinion in chemical biology, 2022.
29. Wang H, Cleary MB, Lewis LC, Bacon JW, Caravan P, Shafaat HS, Gale EM. Enzyme Control Over Ferric Iron Magnetostructural Properties.. Angewandte Chemie (International ed. in English), 2021.
30. Gardner EJ, Marguet SC, Cobb CR, Pham DM, Beringer JAM, Bertke JA, Shafaat HS, Warren TH. Uncovering Redox Non-innocent Hydrogen-Bonding in Cu(I)-Diazene Complexes.. Journal of the American Chemical Society, 2021.
31. Lewis LC, Shafaat HS. Reversible Electron Transfer and Substrate Binding Support [NiFe3S4] Ferredoxin as a Protein-Based Model for [NiFe] Carbon Monoxide Dehydrogenase.. Inorganic chemistry, 2021.
32. Nichols AW, Cook EN, Gan YJ, Miedaner PR, Dressel JM, Dickie DA, Shafaat HS, Machan CW. Pendent Relay Enhances H2O2 Selectivity during Dioxygen Reduction Mediated by Bipyridine-Based Co-N2O2 Complexes.. Journal of the American Chemical Society, 2021.
33. Naughton KJ, Treviño RE, Moore PJ, Wertz AE, Dickson JA, Shafaat HS. In Vivo Assembly of a Genetically Encoded Artificial Metalloenzyme for Hydrogen Production.. ACS synthetic biology, 2021.
34. Kisgeropoulos EC, Manesis AC, Shafaat HS. Ligand Field Inversion as a Mechanism to Gate Bioorganometallic Reactivity: Investigating a Biochemical Model of Acetyl CoA Synthase Using Spectroscopy and Computation.. Journal of the American Chemical Society, 2021.
35. Wang H, Wong A, Lewis LC, Nemeth GR, Jordan VC, Bacon JW, Caravan P, Shafaat HS, Gale EM. Rational Ligand Design Enables pH Control over Aqueous Iron Magnetostructural Dynamics and Relaxometric Properties.. Inorganic chemistry, 2020.
36. Yu Z, Thompson Z, Behnke SL, Fenk KD, Huang D, Shafaat HS, Cowan JA. Addition to Metalloglycosidase Mimics: Oxidative Cleavage of Saccharides Promoted by Multinuclear Copper Complexes under Physiological Conditions.. Inorganic chemistry, 2020.
37. McGarry KG, Lalisse RF, Moyer RA, Johnson KM, Tallan AM, Winters TP, Taris JE, McElroy CA, Lemmon EE, Shafaat HS, Fan Y, Deal A, Marguet SC, Harvilchuck JA, Hadad CM, Wood DW. Corrigendum to: "A Novel, Modified Human Butyrylcholinesterase Catalytically Degrades the Chemical Warfare Nerve Agent, Sarin".. Toxicological sciences : an official journal of the Society of Toxicology, 2020.
38. Yu Z, Thompson Z, Behnke SL, Fenk KD, Huang D, Shafaat HS, Cowan JA. Metalloglycosidase Mimics: Oxidative Cleavage of Saccharides Promoted by Multinuclear Copper Complexes under Physiological Conditions.. Inorganic chemistry, 2020.
39. Kisgeropoulos EC, Griese JJ, Smith ZR, Branca RMM, Schneider CR, Högbom M, Shafaat HS. Key Structural Motifs Balance Metal Binding and Oxidative Reactivity in a Heterobimetallic Mn/Fe Protein.. Journal of the American Chemical Society, 2020.
40. McGarry KG, Lalisse RF, Moyer RA, Johnson KM, Tallan AM, Winters TP, Taris JE, McElroy CA, Lemmon EE, Shafaat HS, Fan Y, Deal A, Marguet SC, Harvilchuck JA, Hadad CM, Wood DW. A Novel, Modified Human Butyrylcholinesterase Catalytically Degrades the Chemical Warfare Nerve Agent, Sarin.. Toxicological sciences : an official journal of the Society of Toxicology, 2020.
41. Marguet SC, Stevenson MJ, Shafaat HS. Intramolecular Electron Transfer Governs Photoinduced Hydrogen Evolution by Nickel-Substituted Rubredoxin: Resolving Elementary Steps in Solar Fuel Generation.. The journal of physical chemistry. B, 2019.
42. Schneider CR, Lewis LC, Shafaat HS. The good, the neutral, and the positive: buffer identity impacts CO2 reduction activity by nickel(ii) cyclam.. Dalton transactions (Cambridge, England : 2003), 2019.
43. Rivera JJ, Liang JH, Shimamura GR, Shafaat HS, Kim JE. Raman and Quantum Yield Studies of Trp48-d5 in Azurin: Closed-Shell and Neutral Radical Species.. The journal of physical chemistry. B, 2019.
44. Manesis AC, Musselman BW, Keegan BC, Shearer J, Lehnert N, Shafaat HS. A Biochemical Nickel(I) State Supports Nucleophilic Alkyl Addition: A Roadmap for Methyl Reactivity in Acetyl Coenzyme A Synthase.. Inorganic chemistry, 2019.
45. Behnke SL, Manesis AC, Shafaat HS. Spectroelectrochemical investigations of nickel cyclam indicate different reaction mechanisms for electrocatalytic CO2 and H+ reduction.. Dalton transactions (Cambridge, England : 2003), 2018.
46. Slater JW, Marguet SC, Monaco HA, Shafaat HS. Going beyond Structure: Nickel-Substituted Rubredoxin as a Mechanistic Model for the [NiFe] Hydrogenases.. Journal of the American Chemical Society, 2018.
47. Schneider CR, Manesis AC, Stevenson MJ, Shafaat HS. A photoactive semisynthetic metalloenzyme exhibits complete selectivity for CO2 reduction in water.. Chemical communications (Cambridge, England), 2018.
48. Maugeri PT, Griese JJ, Branca RM, Miller EK, Smith ZR, Eirich J, Högbom M, Shafaat HS. Driving Protein Conformational Changes with Light: Photoinduced Structural Rearrangement in a Heterobimetallic Oxidase.. Journal of the American Chemical Society, 2018.
49. Stevenson MJ, Marguet SC, Schneider CR, Shafaat HS. Light-Driven Hydrogen Evolution by Nickel-Substituted Rubredoxin.. ChemSusChem, 2017.
50. Manesis AC, O'Connor MJ, Schneider CR, Shafaat HS. Multielectron Chemistry within a Model Nickel Metalloprotein: Mechanistic Implications for Acetyl-CoA Synthase.. Journal of the American Chemical Society, 2017.
51. Miller EK, Trivelas NE, Maugeri PT, Blaesi EJ, Shafaat HS. Time-Resolved Investigations of Heterobimetallic Cofactor Assembly in R2lox Reveal Distinct Mn/Fe Intermediates.. Biochemistry, 2017.
52. Slater JW, Marguet SC, Cirino SL, Maugeri PT, Shafaat HS. Experimental and DFT Investigations Reveal the Influence of the Outer Coordination Sphere on the Vibrational Spectra of Nickel-Substituted Rubredoxin, a Model Hydrogenase Enzyme.. Inorganic chemistry, 2017.
53. Schneider CR, Shafaat HS. An internal electron reservoir enhances catalytic CO2 reduction by a semisynthetic enzyme.. Chemical communications (Cambridge, England), 2016.
54. Katz S, Noth J, Horch M, Shafaat HS, Happe T, Hildebrandt P, Zebger I. Vibrational spectroscopy reveals the initial steps of biological hydrogen evolution.. Chemical science, 2016.
55. Hugenbruch S, Shafaat HS, Krämer T, Delgado-Jaime MU, Weber K, Neese F, Lubitz W, DeBeer S. In search of metal hydrides: an X-ray absorption and emission study of [NiFe] hydrogenase model complexes.. Physical chemistry chemical physics : PCCP, 2016.
56. Kutin Y, Srinivas V, Fritz M, Kositzki R, Shafaat HS, Birrell J, Bill E, Haumann M, Lubitz W, Högbom M, Griese JJ, Cox N. Divergent assembly mechanisms of the manganese/iron cofactors in R2lox and R2c proteins.. Journal of inorganic biochemistry, 2016.
57. Slater JW, Shafaat HS. Nickel-Substituted Rubredoxin as a Minimal Enzyme Model for Hydrogenase.. The journal of physical chemistry letters, 2015.
58. Rapatskiy L, Ames WM, Pérez-Navarro M, Savitsky A, Griese JJ, Weyhermüller T, Shafaat HS, Högbom M, Neese F, Pantazis DA, Cox N. Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency (17)O-Hyperfine EPR Spectroscopies and Density Functional Theory.. The journal of physical chemistry. B, 2015.
59. Manesis AC, Shafaat HS. Electrochemical, Spectroscopic, and Density Functional Theory Characterization of Redox Activity in Nickel-Substituted Azurin: A Model for Acetyl-CoA Synthase.. Inorganic chemistry, 2015.
60. Larson BC, Pomponio JR, Shafaat HS, Kim RH, Leigh BS, Tauber MJ, Kim JE. Photogeneration and Quenching of Tryptophan Radical in Azurin.. The journal of physical chemistry. B, 2015.
61. Shafaat HS, Griese JJ, Pantazis DA, Roos K, Andersson CS, Popovic-Bijelic A, Gräslund A, Siegbahn PE, Neese F, Lubitz W, Högbom M, Cox N. Electronic structural flexibility of heterobimetallic Mn/Fe cofactors: R2lox and R2c proteins.. Journal of the American Chemical Society, 2014.
62. Shafaat HS, Kim JE. Resonance Raman Analysis of the Tryptophan Cation Radical.. The journal of physical chemistry letters, 2014.
63. Griese JJ, Roos K, Cox N, Shafaat HS, Branca RM, Lehtiö J, Gräslund A, Lubitz W, Siegbahn PE, Högbom M. Direct observation of structurally encoded metal discrimination and ether bond formation in a heterodinuclear metalloprotein.. Proceedings of the National Academy of Sciences of the United States of America, 2013.
64. Riethausen J, Rüdiger O, Gärtner W, Lubitz W, Shafaat HS. Spectroscopic and electrochemical characterization of the [NiFeSe] hydrogenase from Desulfovibrio vulgaris Miyazaki F: reversible redox behavior and interactions between electron transfer centers.. Chembiochem : a European journal of chemical biology, 2013.
65. Shafaat HS, Rüdiger O, Ogata H, Lubitz W. [NiFe] hydrogenases: a common active site for hydrogen metabolism under diverse conditions.. Biochimica et biophysica acta, 2013.
66. Weber K, Krämer T, Shafaat HS, Weyhermüller T, Bill E, van Gastel M, Neese F, Lubitz W. A functional [NiFe]-hydrogenase model compound that undergoes biologically relevant reversible thiolate protonation.. Journal of the American Chemical Society, 2012.
67. McLaughlin MP, Retegan M, Bill E, Payne TM, Shafaat HS, Peña S, Sudhamsu J, Ensign AA, Crane BR, Neese F, Holland PL. Azurin as a protein scaffold for a low-coordinate nonheme iron site with a small-molecule binding pocket.. Journal of the American Chemical Society, 2012.
68. Shafaat HS, Weber K, Petrenko T, Neese F, Lubitz W. Key hydride vibrational modes in [NiFe] hydrogenase model compounds studied by resonance Raman spectroscopy and density functional calculations.. Inorganic chemistry, 2012.
69. Stoll S, Shafaat HS, Krzystek J, Ozarowski A, Tauber MJ, Kim JE, Britt RD. Hydrogen bonding of tryptophan radicals revealed by EPR at 700 GHz.. Journal of the American Chemical Society, 2011.
70. Shafaat HS, Leigh BS, Tauber MJ, Kim JE. Spectroscopic comparison of photogenerated tryptophan radicals in azurin: effects of local environment and structure.. Journal of the American Chemical Society, 2010.
71. Shafaat HS, Leigh BS, Tauber MJ, Kim JE. Resonance Raman characterization of a stable tryptophan radical in an azurin mutant.. The journal of physical chemistry. B, 2009.
72. Yung PT, Shafaat HS, Connon SA, Ponce A. Quantification of viable endospores from a Greenland ice core.. FEMS microbiology ecology, 2007.
73. Shafaat HS, Ponce A. Applications of a rapid endospore viability assay for monitoring UV inactivation and characterizing arctic ice cores.. Applied and environmental microbiology, 2006.