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Postdoctoral Researcher Hisham Dokainish

EDUCATION

2014 Ph. D. (Chemistry and Biochemistry) University of Windsor, Canada
2010 M. Sc. (Chemistry) University of New Brunswick, Canada
2004 B. Phm. (Pharmacy) Helwan University, Egypt

RESEARCH EXPERIENCES

2018.4 – present Postdoctoral Researcher, RIKEN Theoretical Molecular Science Laboratory, Japan
2017.7 – 2018.3 Postdoctoral Researcher, Tokyo Institute of Technology, Japan
2014.12 – 2017.6 Postdoctoral Researcher, University of Tokyo, Japan

AWARDS AND FELLOWSHIPS/SCHOLARSHIPS

2014 Mitacs Elevate Postdoctoral Fellowship, Canada.
2014 NVIDIA Rising Star Award at the Canadian Society of Chemistry Conference for best presentation, Vancouver, Canada.
2010-2014 Tuition Scholarship, University of Windsor, Canada.
2010-2012 International Doctoral Excellence Scholarship, University of Windsor, Canada.

PROFESSIONAL AFFILIATIONS

Canadian Society of Chemistry, Japan Biophysical Society

RESEARCH PROJECTS

  1. Enhanced sampling simulations of large-scale Domain motions in mutli-domain proteins including Ribose binding protein, Grb2 and Spike protein (COVID-19)
  2. Computational investigation of the role of disordered regions in enzymatic reactions,

PUBLICATIONS

Peer review articles

  1. Unraveling the Coupling between Conformational Changes and Ligand Binding in Ribose Binding Protein Using Multiscale Molecular Dynamics and Free-Energy Calculations.
    W. Ren, H. M Dokainish, A. Shinobu, H. Oshima, Y. Sugita
    J. Phys. Chem. B, 125(11), 2898–2909 (2021)
  2. Elucidation of interactions regulating conformational stability and dynamics of SARS-CoV-2 S-protein.
    T. Mori, J. Jung, C. Kobayashi, H. M. Dokainish, S. Re, and Y. Sugita
    Biophys. J., 120, 1060-1071 (2021)
  3. Exploring Large Domain Motions in Proteins Using Atomistic Molecular Dynamics with Enhanced Conformational Sampling.
    H. M. Dokainish, Yuji Sugita
    Int. J. Mol. Sci., 22, 270 (2021).
  4. Similarities and Differences between Thymine(6-4)Thymine/Cytosine DNA Lesion Repairs by Photolyase.
    H. M. Dokainish, A. Kitao*
    J. Phys. Chem. B, 115, 8537-8547 (2018).
  5. Vibrational Energy Transfer from Heme through Atomic Contacts in Proteins.
    S. Yamashita, M. Mizuno, D. Tran, H. M. Dokainish, A. Kitao, Y. Mizutani*
    J. Phys. Chem. B, 115, 5877-5884 (2018).
  6. 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).
  7. 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).
  8. 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).
  9. 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).
  10. 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).
  11. 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).
  12. 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).
  13. 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).
  14. 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).
  15. 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).

Review article

  1. Multi-Scale Computational Enzymology: Enhancing Our Understanding of Enzymatic Catalysis.
    R. Gherib, H. M. Dokainish, J. W. Gauld*
    Int. J. Mol. Sci., 15, 401-422 (2014).