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Theoretical and Computational Chemistry

Working Paper

Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set

Dominique Wappett, Lars Goerigk

Version 2 posted 25 September 2023

461

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Biological and Medicinal Chemistry

Working Paper

Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase

Gabriela C. Schröder, William B. O'Dell, Simon P. Webb, Pratul K. Agarwal, Flora Meilleur

Version 1 posted 13 December 2021

288

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Inorganic Chemistry

Working Paper

No Bridge Between Us: Two Distant Iron Ions Comprise the Active Site of Alkane Monooxygenase (AlkB)

Clorice Reinhardt, Juliet Lee, Lauren Hendricks, Tierani Green, Lily Kunczynski, August Jaunzarins Roberts, Naomi Miller, Noga Rafalin, Heather Kulik, Christopher Pollock, Rachel Narehood Austin

Version 1 posted 12 September 2024

287

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Catalysis

Working Paper

In Crystallo Reactions with an Engineered Cytochrome P450 Peroxygenase

Joel Lee, John Bruning, Stephen Bell

Version 1 posted 17 August 2023

184

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Inorganic Chemistry

Working Paper

Strongly Coupled Redox-Linked Conformational Switching at the Active Site of the Non-Heme Iron-Dependent Dioxygenase, TauD

Christopher John, Greg M. Swain, Robert P. Hausinger, Denis A. Proshlyakov

Version 1 posted 12 August 2019

519

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Theoretical and Computational Chemistry

Working Paper

Revealing Quantum Mechanical Effects in Enzyme Catalysis with Large-Scale Electronic Structure Simulation

Zhongyue Yang, Rimsha Mehmood, Mengyi Wang, Helena W. Qi, Adam H. Steeves, Heather Kulik

Version 1 posted 26 September 2018

524

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Biological and Medicinal Chemistry

Working Paper

[FeFe]-Hydrogenase Maturation: H-Cluster Assembly Intermediates Tracked by Electron Paramagnetic Resonance, Infrared, and X-Ray Absorption Spectroscopy

Brigitta Németh, Moritz Senger, Holly J. Redman, Pierre Ceccaldi, Joan Broderick, Ann Magnuson, Sven T. Stripp, Michael Haumann, Gustav Berggren

Version 1 posted 22 April 2020

375

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Catalysis

Working Paper

Influence of the Greater Protein Environment on the Electrostatic Potential in Metalloenzyme Active Sites: the Case of Formate Dehydrogenase

Azadeh Nazemi, Adam Steeves, Heather Kulik

Version 1 posted 27 December 2021

294

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2

Citations

Inorganic Chemistry

Working Paper

Following Electroenzymatic Hydrogen Production by Rotating Ring Disk Electrochemistry and Mass Spectrometry

Jaloliddin Khushvakov, Robin Nussbaum, Cécile Cadoux, Jifu Duan, Sven T. Stripp, Ross Milton

Version 1 posted 19 January 2021

362

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Biological and Medicinal Chemistry

Working Paper

The Geometry of the Catalytic Active Site in [FeFe]-Hydrogenases is Determined by Hydrogen Bonding and Proton Transfer

Jifu Duan, Stefan Mebs, Moritz Senger, Konstantin Laun, Florian Wittkamp, Joachim Heberle, Thomas Happe, Eckhard Hofmann, Ulf-Peter Apfel, Martin Winkler, Michael Haumann, Sven T. Stripp

Version 1 posted 22 February 2019

557

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Refine Search

11 results in metalloenzymes in Keywords: metalloenzymes

Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set

Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase

No Bridge Between Us: Two Distant Iron Ions Comprise the Active Site of Alkane Monooxygenase (AlkB)

In Crystallo Reactions with an Engineered Cytochrome P450 Peroxygenase

Strongly Coupled Redox-Linked Conformational Switching at the Active Site of the Non-Heme Iron-Dependent Dioxygenase, TauD

Revealing Quantum Mechanical Effects in Enzyme Catalysis with Large-Scale Electronic Structure Simulation

[FeFe]-Hydrogenase Maturation: H-Cluster Assembly Intermediates Tracked by Electron Paramagnetic Resonance, Infrared, and X-Ray Absorption Spectroscopy

Influence of the Greater Protein Environment on the Electrostatic Potential in Metalloenzyme Active Sites: the Case of Formate Dehydrogenase

Following Electroenzymatic Hydrogen Production by Rotating Ring Disk Electrochemistry and Mass Spectrometry

The Geometry of the Catalytic Active Site in [FeFe]-Hydrogenases is Determined by Hydrogen Bonding and Proton Transfer

11 results in Keywords: metalloenzymes