EPR parameters of amino acid radicals in P. eryngii versatile peroxidase and its W164Y variant computed at the QM/MM level (Q57629354)

Adalgisa Sinicropi

6

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Francisco J Ruiz-Dueñas

Francisco J. Ruiz-Dueñas

3

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Riccardo Basosi

Riccardo Basosi

5

0 references

Angel T. Martínez

Angel T. Martínez

4

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author name string

Rebecca Pogni

Physical Chemistry Chemical Physics

2

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language of work or name

English

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publication date

2011

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published in

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volume

13

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issue

11

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page(s)

5078

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cites work

Intraprotein radical transfer during photoactivation of DNA photolyase.

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Radical initiation in the class I ribonucleotide reductase: long-range proton-coupled electron transfer?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Sensitivity of tyrosyl radical g-values to changes in protein structure: a high-field EPR study of mutants of ribonucleotide reductase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Orientation of the tyrosyl radical in Salmonella typhimurium class Ib ribonucleotide reductase determined by high field EPR of R2F single crystals.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Resolving intermediates in biological proton-coupled electron transfer: a tyrosyl radical prior to proton movement.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Intraprotein electron transfer between tyrosine and tryptophan in DNA photolyase from Anacystis nidulans

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Crystal structure of a complex between electron transfer partners, cytochrome c peroxidase and cytochrome c

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Electrostatic control of the tryptophan radical in cytochrome c peroxidase

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Tryptophan and tyrosine radicals in ribonucleotide reductase: a comparative high-field EPR study at 94 GHz.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Spectroscopy and Reactivity of a Photogenerated Tryptophan Radical in a Structurally Defined Protein Environment

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Very high-field EPR study of glycyl radical enzymes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Bacteriophage T4 anaerobic ribonucleotide reductase contains a stable glycyl radical at position 580.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

A tryptophan neutral radical in the oxidized state of versatile peroxidase from Pleurotus eryngii: a combined multifrequency EPR and density functional theory study.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Versatile peroxidase oxidation of high redox potential aromatic compounds: site-directed mutagenesis, spectroscopic and crystallographic investigation of three long-range electron transfer pathways.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Tryptophan-based radical in the catalytic mechanism of versatile peroxidase from Bjerkandera adusta

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

A peroxidase from Lepista irina cleaves beta,beta-carotene to flavor compounds

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Characterization of a novel manganese peroxidase-lignin peroxidase hybrid isozyme produced by Bjerkandera species strain BOS55 in the absence of manganese

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Purification and catalytic properties of two manganese peroxidase isoenzymes from Pleurotus eryngii

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Molecular characterization of a novel peroxidase isolated from the ligninolytic fungus Pleurotus eryngii.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

A study on reducing substrates of manganese-oxidizing peroxidases from Pleurotus eryngii and Bjerkandera adusta.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Site-directed mutagenesis of the catalytic tryptophan environment in Pleurotus eryngii versatile peroxidase

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Manganese-lignin peroxidase hybrid from Bjerkandera adusta oxidizes polycyclic aromatic hydrocarbons more actively in the absence of manganese

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Direct oxidation of polymeric substrates by multifunctional manganese peroxidase isoenzyme from Pleurotus ostreatus without redox mediators

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Protein Radicals in Fungal Versatile Peroxidase: CATALYTIC TRYPTOPHAN RADICAL IN BOTH COMPOUND I AND COMPOUND II AND STUDIES ON W164Y, W164H, AND W164S VARIANTS

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

The crystal structure of lignin peroxidase at 1.70 A resolution reveals a hydroxy group on the cbeta of tryptophan 171: a novel radical site formed during the redox cycle

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Crystal structures of pristine and oxidatively processed lignin peroxidase expressed in Escherichia coli and of the W171F variant that eliminates the redox active tryptophan 171. Implications for the reaction mechanism

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Two substrate interaction sites in lignin peroxidase revealed by site-directed mutagenesis

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Spectroscopic evidence for an engineered, catalytically active Trp radical that creates the unique reactivity of lignin peroxidase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Tyrosyl Radical in the W164Y Mutant of P. eryngii Versatile Peroxidase: an EPR and DFT/PCM Study

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

QM/MM methods for biomolecular systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

QM/MM: what have we learned, where are we, and where do we go from here?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Color tuning in short wavelength-sensitive human and mouse visual pigments: ab initio quantum mechanics/molecular mechanics studies.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

51V NMR chemical shifts calculated from QM/MM models of peroxo forms of vanadium haloperoxidases

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Modeling the fluorescence of protein-embedded tryptophans with ab initio multiconfigurational quantum chemistry: the limiting cases of parvalbumin and monellin

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Interplay of stereo-electronic, environmental, and dynamical effects in determining the EPR parameters of aromatic spin-probes: INDCO as a test case

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Quantum Chemical Modeling and Preparation of a Biomimetic Photochemical Switch

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

A novel biomimetic photochemical switch at work: design of a photomodulable peptide

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

A QM/MM investigation of thymine dimer radical anion splitting catalyzed by DNA photolyase

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Heme electron transfer in peroxidases: the propionate e-pathway

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

A quantum mechanics/molecular mechanics study of the tyrosine residue, Tyr(D), of Photosystem II.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Copper binding sites in the C-terminal domain of mouse prion protein: A hybrid (QM/MM) molecular dynamics study.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Very fast empirical prediction and rationalization of protein pKa values

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

VMD: visual molecular dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Scalable molecular dynamics with NAMD

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

MOLCAS: a program package for computational chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Structure, initial excited-state relaxation, and energy storage of rhodopsin resolved at the multiconfigurational perturbation theory level

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

An Efficient Real Space Multigrid QM/MM Electrostatic Coupling.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM Simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Computational study of thymine dimer radical anion splitting in the self-repair process of duplex DNA.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

QM/MM metadynamics study of the direct decarboxylation mechanism for orotidine-5'-monophosphate decarboxylase using two different QM regions: acceleration too small to explain rate of enzyme catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronic g-Tensors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Tyrosyl radicals in proteins: a comparison of empirical and density functional calculated EPR parameters.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Characterization of radical intermediates in laccase-mediator systems. A multifrequency EPR, ENDOR and DFT/PCM investigation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Interplay of intrinsic, environmental, and dynamic effects in tuning the EPR parameters of nitroxides: further insights from an integrated computational approach.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Electronic structure of the cysteine thiyl radical: a DFT and correlated ab initio study

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Carboxylate binding in copper histidine complexes in solution and in zeolite Y: X- and W-band pulsed EPR/ENDOR combined with DFT calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

The g-values and hyperfine coupling of amino acid radicals in proteins: comparison of experimental measurements with ab initio calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

L-tryptophan radical cation electron spin resonance studies: connecting solution-derived hyperfine coupling constants with protein spectral interpretations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Switching the redox mechanism: models for proton-coupled electron transfer from tyrosine and tryptophan

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

Tryptophan or tyrosine? On the nature of the amino acid radical formed following hydrogen peroxide treatment of cytochrome c oxidase

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B

A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02151B