| Elucidation of interactions regulating conformational stability and dynamics of SARS-CoV-2 S-protein T Mori, J Jung, C Kobayashi, HM Dokainish, S Re, Y Sugita Biophysical journal 120 (6), 1060-1071, 2021 | 53 | 2021 |
| The inherent flexibility of receptor binding domains in SARS-CoV-2 spike protein HM Dokainish, S Re, T Mori, C Kobayashi, J Jung, Y Sugita Elife 11, e75720, 2022 | 42 | 2022 |
| Vibrational energy transfer from Heme through atomic contacts in proteins S Yamashita, M Mizuno, DP Tran, H Dokainish, A Kitao, Y Mizutani The Journal of Physical Chemistry B 122 (22), 5877-5884, 2018 | 38 | 2018 |
| Functional conversion of CPD and (6–4) photolyases by mutation D Yamada, HM Dokainish, T Iwata, J Yamamoto, T Ishikawa, T Todo, ... Biochemistry 55 (30), 4173-4183, 2016 | 26 | 2016 |
| Computational assignment of the histidine protonation state in (6-4) photolyase enzyme and its effect on the protonation step HM Dokainish, A Kitao ACS Catalysis 6 (8), 5500-5507, 2016 | 19 | 2016 |
| A molecular dynamics and quantum mechanics/molecular mechanics study of the catalytic reductase mechanism of methionine sulfoxide reductase A: Formation and reduction of a … HM Dokainish, JW Gauld Biochemistry 52 (10), 1814-1827, 2013 | 17 | 2013 |
| Exploring Large Domain Motions in Proteins Using Atomistic Molecular Dynamics with Enhanced Conformational Sampling HM Dokainish, Y Sugita International Journal of Molecular Sciences 22 (1), 270, 2020 | 14 | 2020 |
| A sulfonium cation intermediate in the mechanism of methionine sulfoxide reductase B: a DFT study JJ Robinet, HM Dokainish, DJ Paterson, JW Gauld The Journal of Physical Chemistry B 115 (29), 9202-9212, 2011 | 14 | 2011 |
| Multi-scale computational enzymology: Enhancing our understanding of enzymatic catalysis R Gherib, HM Dokainish, JW Gauld International Journal of Molecular Sciences 15 (1), 401-422, 2013 | 13 | 2013 |
| Structural effects of spike protein D614G mutation in SARS-CoV-2 HM Dokainish, Y Sugita Biophysical Journal 122 (14), 2910-2920, 2023 | 10 | 2023 |
| Electron fate and mutational robustness in the mechanism of (6-4) photolyase-mediated DNA repair HM Dokainish, D Yamada, T Iwata, H Kandori, A Kitao ACS Catalysis 7 (7), 4835-4845, 2017 | 10 | 2017 |
| Formation of a stable iminol intermediate in the redox regulation mechanism of protein tyrosine phosphatase 1B (PTP1B) HM Dokainish, JW Gauld ACS Catalysis 5 (4), 2195-2202, 2015 | 10 | 2015 |
| Assignment of the 6, 6′-dioxo-3, 3′-biverdazyl ground state by using broken symmetry and spectroscopy oriented configuration interaction techniques SM Mattar, HM Dokainish The Journal of Physical Chemistry A 114 (4), 2010-2021, 2010 | 8 | 2010 |
| Modified protein-water interactions in CHARMM36m for thermodynamics and kinetics of proteins in dilute and crowded solutions D Matsubara, K Kasahara, HM Dokainish, H Oshima, Y Sugita Molecules 27 (17), 5726, 2022 | 7 | 2022 |
| Unraveling the coupling between conformational changes and ligand binding in ribose binding protein using multiscale molecular dynamics and free-energy calculations W Ren, HM Dokainish, A Shinobu, H Oshima, Y Sugita The Journal of Physical Chemistry B 125 (11), 2898-2909, 2021 | 7 | 2021 |
| Computational investigations on the catalytic mechanism of maleate isomerase: the role of the active site cysteine residues HM Dokainish, BF Ion, JW Gauld Physical Chemistry Chemical Physics 16 (24), 12462-12474, 2014 | 7 | 2014 |
| A Pseudohypervalent Sulfur Intermediate as an Oxidative Protective Mechanism in the Archaea Peroxiredoxin Enzyme ApTPx HM Dokainish, DJ Simard, JW Gauld The Journal of Physical Chemistry B 121 (27), 6570-6579, 2017 | 4 | 2017 |
| Reply to the “Comment on'A Sulfonium Cation Intermediate in the Mechanism of Methionine Sulfoxide Reductase B: A DFT Study’” JJ Robinet, HM Dokainish, DJ Paterson, JW Gauld The Journal of Physical Chemistry B 115 (36), 10776-10777, 2011 | 3 | 2011 |
| Unprecedented spike flexibility revealed by BSL3 Cryo-ET of active SARS-CoV-2 virions H Fukuhara, HM Dokainish, S Kita, K Tabata, A Takasu, JT Huiskonen, ... bioRxiv, 2023.10. 10.561643, 2023 | 1 | 2023 |
| Chaperonin GroEL hydrolyses ortho-nitrophenyl β-galactoside PK Hashim, HM Dokainish, N Tamaoki Organic & Biomolecular Chemistry 21 (30), 6120-6123, 2023 | 1 | 2023 |
