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Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease

Nature communications, 2022-04, Vol.13 (1), p.2268-2268, Article 2268

2022

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Unusual zwitterionic catalytic site of SARS–CoV-2 main protease revealed by neutron crystallography

The Journal of biological chemistry, 2020-12, Vol.295 (50), p.17365-17373

2020

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Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors

The Journal of biological chemistry, 2023-07, Vol.299 (7), p.104886-104886, Article 104886

2023

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Characterization and structural analysis of a thermophilic GH11 xylanase from compost metatranscriptome

Applied microbiology and biotechnology, 2021-10, Vol.105 (20), p.7757-7767

2021

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Discovery of Novel Rhizoctonia solani DHFR Inhibitors as Fungicides Using Virtual Screening

Journal of agricultural and food chemistry, 2023-12, Vol.71 (49), p.19385-19395

2023

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Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease

Journal of molecular biology, 2024-07, Vol.436 (13), p.168616, Article 168616

2024

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IMAGINE: The neutron protein crystallography beamline at the high flux isotope reactor

Methods in enzymology, 2020-01, Vol.634 (1), p.69-85

2020

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Neutron Diffraction of Acetazolamide-Bound Human Carbonic Anhydrase II Reveals Atomic Details of Drug Binding

Journal of the American Chemical Society, 2012-09, Vol.134 (36), p.14726-14729

2012

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EWALD: A macromolecular diffractometer for the second target station

Review of scientific instruments, 2022-06, Vol.93 (6)

2022

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Neutron Structure of Human Carbonic Anhydrase II: A Hydrogen-Bonded Water Network “Switch” Is Observed between pH 7.8 and 10.0

Biochemistry (Easton), 2011-11, Vol.50 (44), p.9421-9423

2011

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Discovering and Designing a Chimeric Hyperthermophilic Chitinase for Crystalline Chitin Degradation

ACS sustainable chemistry & engineering, 2023-03, Vol.11 (12), p.4690-4698

2023

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Direct evidence that an extended hydrogen-bonding network influences activation of pyridoxal 5′-phosphate in aspartate aminotransferase

The Journal of biological chemistry, 2017-04, Vol.292 (14), p.5970-5980

2017

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Direct visualization of critical hydrogen atoms in a pyridoxal 5'-phosphate enzyme

Nature communications, 2017-10, Vol.8 (1), p.955-9, Article 955

2017

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Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography

Nature communications, 2020-06, Vol.11 (1), p.3202-6, Article 3202

2020

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Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Chemical science (Cambridge), 2021-01, Vol.12 (4), p.1513-1527

2021

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Photoinduced Linkage Isomers of Transition-Metal Nitrosyl Compounds and Related Complexes

Chemical reviews, 2002-04, Vol.102 (4), p.861-884

2002

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Neutron and Atomic Resolution X‑ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N‑Terminal Deprotonation

Biochemistry (Easton), 2017-05, Vol.56 (20), p.2529-2532

2017

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Joint neutron crystallographic and NMR solution studies of Tyr residue ionization and hydrogen bonding: Implications for enzyme-mediated proton transfer

Proceedings of the National Academy of Sciences - PNAS, 2015-05, Vol.112 (18), p.5673-5678

2015

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AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV‑2

Journal of chemical information and modeling, 2023-03, Vol.63 (5), p.1438-1453

2023

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Toward resolving the catalytic mechanism of dihydrofolate reductase using neutron and ultrahigh-resolution X-ray crystallography

Proceedings of the National Academy of Sciences - PNAS, 2014-12, Vol.111 (51), p.18225-18230

2014

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Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters

The FEBS journal, 2010-09, Vol.277 (18), p.3699-3714

2010

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Hyperconjugation Promotes Catalysis in a Pyridoxal 5′-Phosphate-Dependent Enzyme

ACS catalysis, 2018-07, Vol.8 (7), p.6733-6737

2018

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"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation

Structure (London), 2018-03, Vol.26 (3), p.383-390.e3

2018

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Direct observation of hydrogen atom dynamics and interactions by ultrahigh resolution neutron protein crystallography

Proceedings of the National Academy of Sciences - PNAS, 2012-09, Vol.109 (38), p.15301-15306

2012

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Room-temperature X-ray/neutron crystallography to uncover SARS-CoV-2 main protease function and design potent inhibitors

Acta crystallographica. Section A, Foundations and advances, 2022-07, Vol.78 (a1), p.a52-a52

Kovalevsky, Andrey

2022

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Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease

Unusual zwitterionic catalytic site of SARS–CoV-2 main protease revealed by neutron crystallography

Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors

Characterization and structural analysis of a thermophilic GH11 xylanase from compost metatranscriptome

Discovery of Novel Rhizoctonia solani DHFR Inhibitors as Fungicides Using Virtual Screening

Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease

IMAGINE: The neutron protein crystallography beamline at the high flux isotope reactor

Neutron Diffraction of Acetazolamide-Bound Human Carbonic Anhydrase II Reveals Atomic Details of Drug Binding

EWALD: A macromolecular diffractometer for the second target station

Neutron Structure of Human Carbonic Anhydrase II: A Hydrogen-Bonded Water Network “Switch” Is Observed between pH 7.8 and 10.0

Discovering and Designing a Chimeric Hyperthermophilic Chitinase for Crystalline Chitin Degradation

Direct evidence that an extended hydrogen-bonding network influences activation of pyridoxal 5′-phosphate in aspartate aminotransferase

Direct visualization of critical hydrogen atoms in a pyridoxal 5'-phosphate enzyme

Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Photoinduced Linkage Isomers of Transition-Metal Nitrosyl Compounds and Related Complexes

Neutron and Atomic Resolution X‑ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N‑Terminal Deprotonation

Joint neutron crystallographic and NMR solution studies of Tyr residue ionization and hydrogen bonding: Implications for enzyme-mediated proton transfer

AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV‑2

Toward resolving the catalytic mechanism of dihydrofolate reductase using neutron and ultrahigh-resolution X-ray crystallography

Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters

Hyperconjugation Promotes Catalysis in a Pyridoxal 5′-Phosphate-Dependent Enzyme

"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation

Direct observation of hydrogen atom dynamics and interactions by ultrahigh resolution neutron protein crystallography

Room-temperature X-ray/neutron crystallography to uncover SARS-CoV-2 main protease function and design potent inhibitors

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