| Computational simulation of the molecular structure of some triazoles as inhibitors for the corrosion of metal surface MK Awad, MR Mustafa, MM Aboelnga J. Mol. Struct. THEOMCHEM. 959, 66-74, 2010 | 376 | 2010 |
| Unveiling a single-metal-mediated phosphodiester bond cleavage mechanism for nucleic acids: a multiscale computational investigation of a human DNA repair enzyme MM Aboelnga, SD Wetmore Journal of the American Chemical Society 141 (21), 8646-8656, 2019 | 44 | 2019 |
| QM/MM investigation to identify the hallmarks of superior PET biodegradation activity of PETase over cutinase MM Aboelnga, S Kalyaanamoorthy ACS Sustainable Chemistry & Engineering 10 (48), 15857-15868, 2022 | 19 | 2022 |
| Acceptor influence on thiolate sensing by hemicyanine dyes AJ Chung, PS Deore, S Al-Abdul-Wahid, MM Aboelnga, SD Wetmore, ... The Journal of Organic Chemistry 84 (4), 2261-2268, 2019 | 16 | 2019 |
| Roles of the active site Zn (II) and residues in substrate discrimination by threonyl-tRNA synthetase: an MD and QM/MM investigation MM Aboelnga, JW Gauld The Journal of Physical Chemistry B 121 (25), 6163-6174, 2017 | 14 | 2017 |
| The metal dependence of single-metal mediated phosphodiester bond cleavage: a QM/MM study of a multifaceted human enzyme R Kaur, MM Aboelnga, DJ Nikkel, SD Wetmore Physical Chemistry Chemical Physics 24 (47), 29130-29140, 2022 | 13 | 2022 |
| Enzymatic Post-Transfer Editing Mechanism of E. coli Threonyl-tRNA Synthetase (ThrRS): A Molecular Dynamics (MD) and Quantum Mechanics/Molecular … MM Aboelnga, JJ Hayward, JW Gauld ACS Catalysis 7 (8), 5180-5193, 2017 | 13 | 2017 |
| Quantum chemical studies and atomistic simulations of some inhibitors for the corrosion of al surface MK Awad, MR Mustafa, MM Abouelnga Protection of Metals and Physical Chemistry of Surfaces 52, 156-168, 2016 | 13 | 2016 |
| A water-mediated and substrate-assisted aminoacylation mechanism in the discriminating aminoacyl-tRNA synthetase GlnRS and non-discriminating GluRS MM Aboelnga, JJ Hayward, JW Gauld Physical Chemistry Chemical Physics 19 (37), 25598-25609, 2017 | 12 | 2017 |
| Substrate-assisted and enzymatic pretransfer editing of nonstandard amino acids by methionyl-tRNA synthetase GB Fortowsky, DJ Simard, MM Aboelnga, JW Gauld Biochemistry 54 (37), 5757-5765, 2015 | 12 | 2015 |
| An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors MM Aboelnga, MK Awad, JW Gauld, MR Mustafa Journal of molecular modeling 20, 1-17, 2014 | 12 | 2014 |
| Unraveling the Critical Role Played by Ado762′OH in the Post-Transfer Editing by Archaeal Threonyl-tRNA Synthetase MM Aboelnga, JJ Hayward, JW Gauld The Journal of Physical Chemistry B 122 (3), 1092-1101, 2018 | 11 | 2018 |
| Novel fluorescent sensor based on triazole-pyridine derivative for selective detection of mercury (II) ions in different real water samples: Experimental and DFT calculations E Elbayoumy, M Elhendawy, MM Gaafar, EA Moawed Journal of Molecular Liquids 401, 124589, 2024 | 9 | 2024 |
| Experimental and computational studies of silver (I) dibenzoylmethane-based complexes, interaction with DNA/RNA/BSA biomolecules, and in vitro cytotoxic activity SA Elsayed, EE Saleh, MM Aboelnga, EA Toson Journal of Inorganic Biochemistry 241, 112132, 2023 | 9 | 2023 |
| The Impact of DFT functional, cluster model size, and implicit solvation on the structural description of single-metal-mediated DNA phosphodiester bond cleavage: the case study … R Kaur, DJ Nikkel, MM Aboelnga, SD Wetmore The Journal of Physical Chemistry B 126 (50), 10672-10683, 2022 | 9 | 2022 |
| Mechanistic insights into the chemistry of compound I formation in heme peroxidases: quantum chemical investigations of cytochrome c peroxidase MM Aboelnga RSC advances 12 (24), 15543-15554, 2022 | 8 | 2022 |
| Comparative QM/MM study on the inhibition mechanism of β-Hydroxynorvaline to Threonyl-tRNA synthetase MM Aboelnga, JW Gauld Journal of Molecular Graphics and Modelling 115, 108224, 2022 | 7 | 2022 |
| Exploring the structure function relationship of heme peroxidases: Molecular dynamics study on cytochrome c peroxidase variants MM Aboelnga Computers in Biology and Medicine 146, 105544, 2022 | 7 | 2022 |
| Development of efficient fluorescent sensor for the detection of hazard aromatic nitro compounds via N-(1-naphthyl) ethylenediamine: Experimental and DFT studies E Elbayoumy, MO Elassi, GM Khairy, EA Moawed Journal of Molecular Liquids 391, 123270, 2023 | 6 | 2023 |
| Palladium (ii), platinum (ii), and silver (i) complexes with 3-acetylcoumarin benzoylhydrazone Schiff base: Synthesis, characterization, biomolecular interactions, cytotoxic … SA Elsayed, IM Elnabky, MM Aboelnga, AM El-Hendawy RSC advances 14 (27), 19512-19527, 2024 | 4 | 2024 |
Prof.Dr. Mohamed K. Awad (orcid.org/...Theoretical Applied Chemistry Unit (TACU),Chemistry Department, Tanta University, Tanta, EgyptVerified email at science.tanta.edu.eg