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

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

(2010) Paola Cimino et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2009) Caterina Bernini et al.   APPLIED MAGNETIC RESONANCE

A quantum mechanics/molecular mechanics study of the tyrosine residue, TyrD, of Photosystem II

(2009) Richard Hart et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Protein Radicals in Fungal Versatile Peroxidase

(2009) Francisco J. Ruiz-Dueñas et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Color Tuning in Short Wavelength-Sensitive Human and Mouse Visual Pigments: Ab initio Quantum Mechanics/Molecular Mechanics Studies

(2009) Ahmet Altun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling the Fluorescence of Protein-Embedded Tryptophans with ab Initio Multiconfigurational Quantum Chemistry: The Limiting Cases of Parvalbumin and Monellin

(2009) Sara Pistolesi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

51V NMR Chemical Shifts Calculated from QM/MM Models of Peroxo Forms of Vanadium Haloperoxidases

(2009) K. R. Geethalakshmi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2009) Adalgisa Sinicropi et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Electronic properties of pentacoordinated heme complexes in cytochrome P450 enzymes: search for an Fe(i) oxidation state

(2009) Cristina S. Porro et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2009) Dimitri A. Svistunenko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2009) A. T. Smith et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Modeling hole transfer in DNA. II. Molecular basis of charge transport in the DNA chain

(2009) Daniel Roca-Sanjuán et al.   THEORETICAL CHEMISTRY ACCOUNTS

Site-Directed Mutagenesis of the Catalytic Tryptophan Environment inPleurotus eryngiiVersatile Peroxidase†,‡

(2008) Francisco J. Ruiz-Dueñas et al.   BIOCHEMISTRY

A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase

(2008) Fanny Masson et al.   CHEMPHYSCHEM

Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronicg-Tensors

(2008) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

Heme Electron Transfer in Peroxidases: The Propionate e-Pathway

(2008) Victor Guallar   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Study of Thymine Dimer Radical Anion Splitting in the Self-Repair Process of Duplex DNA

(2008) Fanny Masson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

l-Tryptophan Radical Cation Electron Spin Resonance Studies: Connecting Solution-Derived Hyperfine Coupling Constants with Protein Spectral Interpretations

(2008) Henry D. Connor et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2008) Barbara Brogioni et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2008) A. Sinicropi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA