How does the protein environment optimize the thermodynamics of thiol sulfenylation? Insights from model systems to QM/MM calculations on human 2-Cys peroxiredoxin

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(2018)   JOURNAL OF COMPUTATIONAL CHEMISTRY

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(2016)   FEBS Journal

Electron Capture by the Thiyl Radical and Disulfide Bond: Ligand Effects on the Reduction Potential

(2013) Goedele Roos et al.   CHEMISTRY-A EUROPEAN JOURNAL

Understanding the pKa of Redox Cysteines: The Key Role of Hydrogen Bonding

(2012) Goedele Roos et al.   ANTIOXIDANTS & REDOX SIGNALING

The thermodynamics of thiol sulfenylation

(2012) Lionel Billiet et al.   FREE RADICAL BIOLOGY AND MEDICINE

Factors Affecting Protein Thiol Reactivity and Specificity in Peroxide Reduction

(2011) Gerardo Ferrer-Sueta et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Model for the Exceptional Reactivity of Peroxiredoxins 2 and 3 with Hydrogen Peroxide

(2011) Péter Nagy et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

Does Compound I Vary Significantly between Isoforms of Cytochrome P450?

(2011) Richard Lonsdale et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Comment on the Correct Use of Continuum Solvent Models

(2010) Junming Ho et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mitochondrial peroxiredoxin involvement in antioxidant defence and redox signalling

(2009) Andrew G. Cox et al.   BIOCHEMICAL JOURNAL

A universal approach for continuum solvent pK a calculations: are we there yet?

(2009) Junming Ho et al.   THEORETICAL CHEMISTRY ACCOUNTS

How Thioredoxin Dissociates Its Mixed Disulfide

(2009) Goedele Roos et al.   PLoS Computational Biology

Thiol chemistry and specificity in redox signaling

(2008) Christine C. Winterbourn et al.   FREE RADICAL BIOLOGY AND MEDICINE