- Electron Fate and Mutational Robustness in the Mechanism of (6-4) Photolyase-Mediated DNA Repair.
H. M. Dokainish, D. Yamada, T. Iwata, H. Kandori, A. Kitao*
ACS. Catal., 7, 4835-4845 (2017).
- A Pseudohypervalent Sulfur Intermediate as an Oxidative Protective Mechanism in the Archaea Peroxiredoxin Enzyme ApTPx.
H. M. Dokainish, D. J. Simard, J. W. Gauld*
J. Phys. Chem. B, 121, 6570-6579 (2017).
- Computational Assignment of the Histidine Protonation State in (6-4) Photolyase Enzyme and Its Effect on the Protonation Step.
H. M. Dokainish, A. Kitao*
ACS. Catal., 6, 5500-5507 (2016).
- Functional Conversion of CPD and (6–4) Photolyases by Mutation.
D. Yamada, H. M. Dokainish, T. Iwata, J. Yamamoto, T. Ishikawa, T. Todo, S. Iwai, E. D. Getzoff, A. Kitao, H. Kandori*
Biochemistry, 55, 4173-4183 (2016).
- Formation of a Stable Iminol Intermediate in the Redox Regulation Mechanism of Protein Tyrosine Phosphatase 1B (PTP1B).
H. M. Dokainish, J. W. Gauld*
ACS. Catal., 5, 2195-2202 (2015).
- Computational investigations on the catalytic mechanism of maleate isomerase: the role of the active site cysteine residues.
H. M. Dokainish, B. F. Ion, J. W. Gauld*
Phys. Chem. Chem. Phys., 16, 12462-12474 (2014).
- A Molecular Dynamics and Quantum Mechanics/Molecular Mechanics Study of the Catalytic Reductase Mechanism of Methionine Sulfoxide Reductase A: Formation and Reduction of a Sulfenic Acid.
H. M. Dokainish, J. W. Gauld*
Biochemistry, 52, 1814-1827 (2013).
- Reply to the “Comment on 'A Sulfonium Cation Intermediate in the Mechanism of Methionine Sulfoxide Reductase B: A DFT Study’”
J. J. Robinet, H. M. Dokainish, D. J. Paterson, J. W. Gauld*
J. Phys. Chem. B, 115, 10776-10777 (2011).
- A Sulfonium Cation Intermediate in the Mechanism of Methionine Sulfoxide Reductase B: A DFT Study.
J. J. Robinet, H. M. Dokainish, D. J. Paterson, J. W. Gauld*
J. Phys. Chem. B, 115, 9202-9212 (2011).
- Assignment of the 6,6′-Dioxo-3,3′-biverdazyl Ground State by Using Broken Symmetry and Spectroscopy Oriented Configuration Interaction Techniques.
S. M. Mattar*, H. M. Dokainish
J. Phys. Chem. A, 114, 2010-2021 (2010).
