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Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2023-07, Vol.381 (2250)

2023

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Tannerella forsythia Tfo belongs to Porphyromonas gingivalis HmuY-like family of proteins but differs in heme-binding properties

Bioscience reports, 2018-10, Vol.38 (5)

2018

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Resolving polymorphs and radiation‐driven effects in microcrystals using fixed‐target serial synchrotron crystallography

Acta crystallographica. Section D, Biological crystallography., 2019-02, Vol.75 (2), p.151-159

2019

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Antimalarial 4(1H)-pyridones bind to the Qi site of cytochrome bc1

Proceedings of the National Academy of Sciences - PNAS, 2015-01, Vol.112 (3), p.755-760

2015

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Distinguishing Nitro vs Nitrito Coordination in Cytochrome c′ Using Vibrational Spectroscopy and Density Functional Theory

Inorganic chemistry, 2017-11, Vol.56 (21), p.13205-13213

2017

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A QM/MM Study of Nitrite Binding Modes in a Three-Domain Heme-Cu Nitrite Reductase

Molecules (Basel, Switzerland), 2018-11, Vol.23 (11), p.2997

2018

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Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins

IUCrJ, 2019-07, Vol.6 (Pt 4), p.543-551

2019

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Nature of the copper-nitrosyl intermediates of copper nitrite reductases during catalysis

Chemical science (Cambridge), 2020-01, Vol.11 (46), p.12485-12492

2020

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Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases

Scientific reports, 2017-02, Vol.7 (1), p.42166-42166, Article 42166

2017

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Atomic Resolution Structures of Resting-State, Substrate- and Product-Complexed Cu-Nitrite Reductase Provide Insight into Catalytic Mechanism

Proceedings of the National Academy of Sciences - PNAS, 2005-08, Vol.102 (34), p.12041-12046

2005

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Serial crystallography captures enzyme catalysis in copper nitrite reductase at atomic resolution from one crystal

IUCrJ, 2016-07, Vol.3 (Pt 4), p.271-281

2016

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Variable Metallation of Human Superoxide Dismutase: Atomic Resolution Crystal Structures of Cu–Zn, Zn–Zn and As-isolated Wild-type Enzymes

Journal of molecular biology, 2006-03, Vol.356 (5), p.1152-1162

2006

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High-throughput structures of protein-ligand complexes at room temperature using serial femtosecond crystallography

IUCrJ, 2019-11, Vol.6 (Pt 6), p.1074-1085

2019

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Enzyme catalysis captured using multiple structures from one crystal at varying temperatures

IUCrJ, 2018-05, Vol.5 (Pt 3), p.283-292

2018

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Structural and biophysical properties of metal-free pathogenic SOD1 mutants A4V and G93A

Archives of biochemistry and biophysics, 2009-12, Vol.492 (1), p.40-47

2009

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Molecular dynamics using atomic-resolution structure reveal structural fluctuations that may lead to polymerization of human Cu-Zn superoxide dismutase

Proceedings of the National Academy of Sciences - PNAS, 2007-06, Vol.104 (24), p.10040-10044

2007

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Structural Discovery of Small Molecule Binding Sites in Cu−Zn Human Superoxide Dismutase Familial Amyotrophic Lateral Sclerosis Mutants Provides Insights for Lead Optimization

Journal of medicinal chemistry, 2010-02, Vol.53 (3), p.1402-1406

2010

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The Structure of Holo and Metal-deficient Wild-type Human Cu, Zn Superoxide Dismutase and its Relevance to Familial Amyotrophic Lateral Sclerosis

Journal of molecular biology, 2003-05, Vol.328 (4), p.877-891

2003

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Structural evidence for a copper-bound carbonate intermediate in the peroxidase and dismutase activities of superoxide dismutase

PloS one, 2012-09, Vol.7 (9), p.e44811

2012

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Dimer Destabilization in Superoxide Dismutase May Result in Disease-Causing Properties: Structures of Motor Neuron Disease Mutants

Proceedings of the National Academy of Sciences - PNAS, 2004-04, Vol.101 (16), p.5976-5981

2004

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Photoreduction and validation of haem-ligand intermediate states in protein crystals by in situ single-crystal spectroscopy and diffraction

IUCrJ, 2017-05, Vol.4 (Pt 3), p.263-270

2017

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Recent structural insights into the function of copper nitrite reductases

Metallomics, 2017-11, Vol.9 (11), p.1470-1482

2017

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Structures of the G85R Variant of SOD1 in Familial Amyotrophic Lateral Sclerosis

The Journal of biological chemistry, 2008-06, Vol.283 (23), p.16169-16177

2008

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X-ray structure analysis of a metalloprotein with enhanced active-site resolution using in situ x-ray absorption near edge structure spectroscopy

Proceedings of the National Academy of Sciences - PNAS, 2007-04, Vol.104 (15), p.6211-6216

2007

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Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems

Tannerella forsythia Tfo belongs to Porphyromonas gingivalis HmuY-like family of proteins but differs in heme-binding properties

Resolving polymorphs and radiation‐driven effects in microcrystals using fixed‐target serial synchrotron crystallography

Antimalarial 4(1H)-pyridones bind to the Qi site of cytochrome bc1

Distinguishing Nitro vs Nitrito Coordination in Cytochrome c′ Using Vibrational Spectroscopy and Density Functional Theory

A QM/MM Study of Nitrite Binding Modes in a Three-Domain Heme-Cu Nitrite Reductase

Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins

Nature of the copper-nitrosyl intermediates of copper nitrite reductases during catalysis

Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases

Atomic Resolution Structures of Resting-State, Substrate- and Product-Complexed Cu-Nitrite Reductase Provide Insight into Catalytic Mechanism

Serial crystallography captures enzyme catalysis in copper nitrite reductase at atomic resolution from one crystal

Variable Metallation of Human Superoxide Dismutase: Atomic Resolution Crystal Structures of Cu–Zn, Zn–Zn and As-isolated Wild-type Enzymes

High-throughput structures of protein-ligand complexes at room temperature using serial femtosecond crystallography

Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature

Enzyme catalysis captured using multiple structures from one crystal at varying temperatures

Structural and biophysical properties of metal-free pathogenic SOD1 mutants A4V and G93A

Molecular dynamics using atomic-resolution structure reveal structural fluctuations that may lead to polymerization of human Cu-Zn superoxide dismutase

Structural Discovery of Small Molecule Binding Sites in Cu−Zn Human Superoxide Dismutase Familial Amyotrophic Lateral Sclerosis Mutants Provides Insights for Lead Optimization

The Structure of Holo and Metal-deficient Wild-type Human Cu, Zn Superoxide Dismutase and its Relevance to Familial Amyotrophic Lateral Sclerosis

Structural evidence for a copper-bound carbonate intermediate in the peroxidase and dismutase activities of superoxide dismutase

Dimer Destabilization in Superoxide Dismutase May Result in Disease-Causing Properties: Structures of Motor Neuron Disease Mutants

Photoreduction and validation of haem-ligand intermediate states in protein crystals by in situ single-crystal spectroscopy and diffraction

Recent structural insights into the function of copper nitrite reductases

Structures of the G85R Variant of SOD1 in Familial Amyotrophic Lateral Sclerosis

X-ray structure analysis of a metalloprotein with enhanced active-site resolution using in situ x-ray absorption near edge structure spectroscopy

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