The protonation status of compound II in myoglobin, studied by a combination of experimental data and quantum chemical calculations: quantum refinement. (Q30955561)

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English	The protonation status of compound II in myoglobin, studied by a combination of experimental data and quantum chemical calculations: quantum refinement.	scientific article

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1 January 2020

The protonation status of compound II in myoglobin, studied by a combination of experimental data and quantum chemical calculations: quantum refinement (English)

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1 January 2020

Hans-Petter Hersleth

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1 January 2020

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1 January 2020

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Kristina Nilsson

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1 January 2020

Thomas H Rod

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1 January 2020

K Kristoffer Andersson

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31 August 2004

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1 January 2020

Biophysical Journal

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1 January 2020

87

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1 January 2020

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1 January 2020

3437-3447

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1 January 2020

All-atom empirical potential for molecular modeling and dynamics studies of proteins

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21 June 2018

Structure of myoglobin: A three-dimensional Fourier synthesis at 2 A. resolution

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21 June 2018

Assessment of phase accuracy by cross validation: the free R value. Methods and applications

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21 June 2018

Peroxide-utilizing biocatalysts: structural and functional diversity of heme-containing enzymes

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21 June 2018

High-resolution crystal structures and spectroscopy of native and compound I cytochrome c peroxidase

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21 June 2018

Combined quantum and molecular mechanics calculations on metalloproteins.

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21 June 2018

The structures of Micrococcus lysodeikticus catalase, its ferryl intermediate (compound II) and NADPH complex

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21 June 2018

Quantum chemical geometry optimizations in proteins using crystallographic raw data

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21 June 2018

The catalytic pathway of horseradish peroxidase at high resolution

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21 June 2018

An iron hydroxide moiety in the 1.35 A resolution structure of hydrogen peroxide derived myoglobin compound II at pH 5.2

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21 June 2018

High-valent intermediates of heme proteins and model compounds

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21 June 2018

Crystal structure of oxidized Bacillus pasteurii cytochrome c553 at 0.97-A resolution

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21 June 2018

The catalytic pathway of cytochrome p450cam at atomic resolution

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21 June 2018

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21 June 2018

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

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21 June 2018

Effects of the location of distal histidine in the reaction of myoglobin with hydrogen peroxide

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21 June 2018

Density-functional exchange-energy approximation with correct asymptotic behavior

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21 June 2018

Substrate binding and catalysis in heme peroxidases.

1 reference

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21 June 2018

Cross-validated maximum likelihood enhances crystallographic simulated annealing refinement

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21 June 2018

Ferryl intermediates of catalase captured by time-resolved Weissenberg crystallography and UV-VIS spectroscopy

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1304810

21 June 2018

Electrostatic calculations of side-chain pK(a) values in myoglobin and comparison with NMR data for histidines

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1304810

21 June 2018

Resonance Raman spectroscopic evidence for heme iron-hydroxide ligation in peroxidase alkaline forms

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21 June 2018

pH-dependent forms of the ferryl haem in myoglobin peroxide analysed by variable-temperature magnetic circular dichroism

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21 June 2018

Crystallographic refinement by simulated annealing: methods and applications

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25 November 2018

Protonation status of metal-bound ligands can be determined by quantum refinement

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25 November 2018

Oxoiron(IV) in chloroperoxidase compound II is basic: implications for P450 chemistry

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25 November 2018

On the role of the axial ligand in heme proteins: a theoretical study.

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25 November 2018

Quantum chemistry can locally improve protein crystal structures.

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The structure and spin coupling of catalase compound I: a study of noncovalent effects

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Is the CO adduct of myoglobin bent, and does it matter?

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Use of 1H NMR spectroscopy and computer simulations To analyze histidine pKa changes in a protein tyrosine phosphatase: experimental and theoretical determination of electrostatic properties in a small protein.

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Ferrylmyoglobin: formation and chemical reactivity toward electron-donating compounds.

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Structural Factors Governing Hemin Dissociation from Metmyoglobin†

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12 December 2020

based on heuristic

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Cytochrome c peroxidase compound ES is identical with horseradish peroxide compound I in iron-ligand distances

1 reference

https://pubmed.ncbi.nlm.nih.gov/15339813

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Formation of compound I in the reaction of native myoglobins with hydrogen peroxide

1 reference

https://pubmed.ncbi.nlm.nih.gov/15339813

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

X-ray absorption studies of intermediates in peroxidase activity

1 reference

https://pubmed.ncbi.nlm.nih.gov/15339813

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

X-ray absorption studies of myoglobin peroxide reveal functional differences between globins and heme enzymes

1 reference

https://pubmed.ncbi.nlm.nih.gov/15339813

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Heme-linked ionization of horseradish peroxidase compound II monitored by the resonance Raman Fe(IV)=O stretching vibration

1 reference

https://pubmed.ncbi.nlm.nih.gov/15339813

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods

1 reference

https://pubmed.ncbi.nlm.nih.gov/15339813

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Autoxidation of oxymyoglobin. An overall stoichiometry including subsequent side reactions

1 reference

https://pubmed.ncbi.nlm.nih.gov/15339813

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Structural characterization of horseradish peroxidase using EXAFS spectroscopy. Evidence for Fe = O ligation in compounds I and II

1 reference

https://pubmed.ncbi.nlm.nih.gov/15339813

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1529/BIOPHYSJ.104.041590

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1 January 2020

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1 January 2020

PubMed publication ID

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1 January 2020

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