Abdulmujeeb Onawole

Abdulmujeeb T. Onawole, PhD

Hello, I am a computational chemist and explainable AI specialist based in Brisbane, Australia. My research applies quantum chemistry and machine learning across life science and material science, with work spanning antimicrobial drug discovery and carbon capture. A central priority is explainability, building AI models whose predictions chemists can trust and act on. I completed my PhD in Computational Chemistry at The University of Queensland.

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Publications

TOPIC:

Explainable artificial intelligence for antimicrobial drug discovery

Onawole, A. T.

PhD Thesis, The University of Queensland Library, 2026

Thesis

Are Atoms Enough? An Explainable Graph Neural Network for Carbon Capture and Gas Separation in Metal-Organic Frameworks

Onawole, A. T.

ChemRxiv preprint, 2026

Preprint

Framework for evaluating explainable AI in antimicrobial drug discovery

Onawole, A., Blaskovich, M. A. T., Zuegg, J.

Journal of Cheminformatics, 2026 — Q1

Paper

Antimicrobial Activity Prediction System

Onawole, A. et al.

Interactive web application — predicts activity against S. aureus, E. coli, and C. albicans at 88–95% precision

App

PoreGCN — Explainable Graph Neural Network for Porous Materials

Onawole, A. T.

Interactive web application — GNN-based property prediction for metal-organic frameworks and porous materials

App

Organoselenium compounds as an enriched source for the discovery of new antimicrobial agents

Friberg, L. I. M., Kavanagh, A., Amado, M., …, Onawole, A., et al.

RSC Medicinal Chemistry, 16(11), 2025 — Q1

Paper

Coaxial electrospinning: design, characterization, mechanistic insights and their emerging applications in solar cells

Alli, Y. A., Bamisaye, A., Onawole, A., …, Youssef, K.

Nano Energy, 131, 110203, 2024 — Q1

Paper

Iridium(III)-based minor groove binding complexes as DNA photocleavage agents

Aderinto, S. O., John, T., Onawole, A., Galleh, R. P., Thomas, J. A.

Dalton Transactions, 53(17), 7282–7291, 2024 — Q2

Paper

Photocatalysts for CO₂ reduction and computational insights

Alli, Y. A., Oladoye, P. O., Onawole, A., …, Philippot, K.

Fuel, 344, 128101, 2023 — Q1

Paper

What is the future of work for Multicultural Australia?

Pratt, M., Samanta, S., McIntyre, L., Luong, Q. H., Erskine, N., Onawole, A.

Report, The University of Queensland, 2023

Report

Theoretical studies of a silica functionalized acrylamide for calcium scale inhibition

Onawole, A. T., Hussein, I. A., Saad, M., Ismail, N., Alshami, A., Nasser, M. S.

Polymers, 14(12), 2333, 2022 — Q1

Paper

Impact of aluminium acetate particle size on the gelation kinetics of polyacrylamide-based gels: rheological and molecular simulation study

Hamza, A., Shamlooh, M., Hussein, I. A., Nasser, M. S., Onawole, A. T., Magzoub, M., Salehi, S.

The Canadian Journal of Chemical Engineering, 2022 — Q3

Paper

Structural and energetic effect of the intramolecular hydrogen bonding in 4,6-dihaloresorcinols: ab initio calculation, vibrational spectroscopy and molecular docking studies

Popoola, S., Onawole, A. T., Ullah, N., Al-Saadi, A.

Structural Chemistry, 33(1), 2022 — Q3

Paper

Calcite scale inhibition using environmental-friendly amino acid inhibitors: DFT investigation

Jalab, R., Saad, M., Hussein, I. A., Onawole, A. T.

ACS Omega, 6(47), 32120–32132, 2021 — Q1

Paper

Pyrite-scale removal using glutamic diacetic acid: a theoretical and experimental investigation

Ahmed, M. E., Hussein, I. A., Onawole, A. T., Mahmoud, M., Saad, M. A.

SPE Production & Operations, 2021 — Q2

Paper

Molecular design of novel chemicals for iron sulfide scale removal

Onawole, A. T., Hussein, I. A., Nimir, H., Ahmed, M., Saad, M.

Journal of Chemistry, 2021 — Q2

Paper

Electrochemical removal of pyrite scale using green formulations

Ahmed, M., Hussein, I. A., Onawole, A. T., Saad, M. A., Khaled, M.

Scientific Reports, 11(1), 2021 — Q1

Paper

Theoretical studies of methane adsorption on silica-kaolinite interface for shale reservoir application

Onawole, A. T., Nasser, M. S., Hussein, I. A., Al-Marri, M. J., Aparicio, S.

Applied Surface Science, 546, 2021 — Q1

Paper

Computational-aided molecular design of a novel chemical for pyrite scale removal

Onawole, A., Hussein, I., Nimir, H., Saad, M.

ACS Meetings, 2021

Abstract

Silica-kaolinite interface for shale gas application: a molecular modeling study

Onawole, A., Nasser, M., Hussein, I., Al-Marri, M., Sakhaee-Pour, A., Aparicio-Martinez, S.

ACS Meetings, 2021

Abstract

COVID-19: CADD to the rescue

Onawole, A. T., Sulaiman, K. O., Kolapo, T. U., Akinde, F. O., Adegoke, R.

Virus Research, 285, 198022, 2020 — Q2

Paper

Ab initio molecular dynamics of the dissolution of oilfield pyrite scale using borax

Onawole, A. T., Hussein, I. A., Ahmed, M. E. M., Saad, M. A., Aparicio, S.

Journal of Molecular Liquids, 2020 — Q1

Paper

Effect of surface morphology on methane interaction with calcite: a DFT study

Onawole, A. T., Hussein, I. A., Carchini, G., Sakhaee-Pour, A., Berdiyorov, G. R.

RSC Advances, 10(28), 16669–16674, 2020

Paper

Density-functional theory investigation of barite scale inhibition using phosphonate and carboxyl-based inhibitors

Al Hamad, M., Al-Sobhi, S. A., Onawole, A. T., Hussein, I. A., Khraisheh, M.

ACS Omega, 5(51), 33323–33328, 2020 — Q2

Paper

Dissolution kinetics of different inorganic oilfield scales in green formulations

Ahmed, M., Hussein, I. A., Onawole, A. T., Saad, M. A., Mahmoud, M.

ACS Omega, 5(46), 29963–29970, 2020 — Q2

Paper

Development of a new borax-based formulation for the removal of pyrite scales

Ahmed, M., Hussein, I. A., Onawole, A. T., Saad, M. A.

ACS Omega, 5(24), 14308–14315, 2020 — Q2

Paper

DFT-MD dissolution of oilfield pyrite scale using borax

Onawole, A. T., Hussein, I. A., Ahmed, M. E. M., Saad, M. A., Aparicio, S.

QUARFE Conference Proceedings, Qatar University Press, 2020

Conference

Effect of pH on acidic and basic chelating agents used in the removal of iron sulfide scales: a computational study

Onawole, A. T., Hussein, I. A., Saad, M. A., Mahmoud, M., Ahmed, M. E. M., Nimir, H. I.

Journal of Petroleum Science and Engineering, 2019 — Q1

Paper

Molecular and electronic structure elucidation of Fe²⁺/Fe³⁺ complexed chelators used in iron sulfides scale removal in oil and gas wells

Onawole, A. T., Hussein, I. A., Sultan, A., Abdel-Azeim, S., Mahmoud, M., Saad, M. A.

The Canadian Journal of Chemical Engineering, 2019 — Q3

Paper

Pyrite scale removal using green formulations for oil and gas applications: reaction kinetics

Ahmed, M., Saad, M. A., Hussein, I. A., Onawole, A. T., Mahmoud, M.

Energy & Fuels, 2019 — Q1

Paper

Effect of pH on dissolution of iron sulfide scales using THPS

Ahmed, M., Onawole, A., Hussien, I., Saad, M., Mahmoud, M., Nimir, H.

SPE International Conference on Oilfield Chemistry, 2019

Conference

Application of DFT in iron sulfide scale removal from oil and gas wells

Onawole, A., Hussein, I., Saad, M., Ahmed, M., Aparicio, S.

Third EAGE WIPIC Workshop: Reservoir Management in Carbonates, 2019

Conference

Quantum chemical approach for chemiluminescence characteristics of di-substituted luminol derivatives in polar solvents

Sulaiman, K. O., Onawole, A. T., Shuaib, D. T., Saleh, T. A.

Journal of Molecular Liquids, 2019 — Q1

Paper

Synthesis, spectroscopic characterization, molecular docking and theoretical studies (DFT) of N-(4-aminophenylsulfonyl)-2-(4-isobutylphenyl)propanamide having potential enzyme inhibition applications

Asghar, A., Yousuf, M., Mubeen, H., Nazir, R., Haruna, K., Onawole, A. T., Rasheed, L.

Bioorganic & Medicinal Chemistry, 2019 — Q1

Paper

Understanding the corrosion inhibition of mild steel by selected green compounds using chemical quantum based assessments and molecular dynamics simulations

Sulaiman, K. O., Onawole, A. T., Faye, O., Shuaib, D. T.

Journal of Molecular Liquids, 2019 — Q1

Paper

Silver-loaded graphene as an effective SERS substrate for clotrimazole detection: DFT and spectroscopic studies

Onawole, A. T., Popoola, S. A., Saleh, T. A., Al-Saadi, A. A.

Spectrochimica Acta Part A, 201, 354–361, 2018 — Q1

Paper

A molecular modelling study towards the development of H₂S-free removal of iron sulphide scale from oil and gas wells

Buijs, W., Hussein, I. A., Mahmoud, M., Onawole, A. T., Saad, M. A., Berdiyorov, G. R.

Industrial & Engineering Chemistry Research, 2018 — Q1

Paper

Molecular dynamics and combined docking studies for the identification of Zaire Ebola Virus inhibitors

Sulaiman, K. O., Kolapo, T. U., Onawole, A. T., Islam, A., Adegoke, R. O., Badmus, S. O.

Journal of Biomolecular Structure and Dynamics, 2018 — Q1

Paper

Computational screening of potential inhibitors of Desulfobacter postgatei for pyrite scale prevention in oil and gas wells

Hussein, I. A., Onawole, A. T., Saad, M. A., Nimir, H. I., Ahmer, M. E. M.

bioRxiv preprint, 2018

Preprint

Structural, spectroscopic and docking properties of resorcinol, its -OD isotopomer and dianion derivative: a comparative study

Onawole, A. T., Abdul Halim, M., Ullah, N., Al-Saadi, A. A.

Structural Chemistry, 2018 — Q3

Paper

Synthesis, structure and cytotoxicity evaluation of carbene-based gold(I) complexes of selenones

Seliman, A. A. A., Altaf, M., Onawole, A. T., Al-Saadi, A., Ahmad, S., et al.

Inorganica Chimica Acta, 2018 — Q2

Paper

Conformational, vibrational and DFT studies of a newly synthesized arylpiperazine-based drug and evaluation of its reactivity towards the human GABA receptor

Onawole, A. T., Al-Ahmadi, A. F., Mary, Y. S., Panicker, C. Y., Ullah, N., et al.

Journal of Molecular Structure, 1147, 266–280, 2017 — Q3

Paper

Structure based virtual screening of the Ebola Virus trimeric glycoprotein using consensus scoring

Onawole, A. T., Kolapo, T. U., Sulaiman, K. O., Adegoke, R. O.

Computational Biology and Chemistry, 2017 — Q2

Paper

Synthesis, X-ray structures and anticancer activity of gold(I)-carbene complexes with selenones as co-ligands and their molecular docking studies with thioredoxin reductase

Seliman, A. A. A., Altaf, M., Onawole, A. T., Ahmad, S., et al.

Journal of Organometallic Chemistry, 848, 175–183, 2017 — Q2

Paper

Spherical silver nanoparticles as substrates in surface-enhanced Raman spectroscopy for enhanced characterization of ketoconazole

Al-Shalalfeh, M. M., Onawole, A. T., Saleh, T. A., Al-Saadi, A. A.

Materials Science and Engineering: C, 76, 356–364, 2017 — Q1

Paper

Identification of potential inhibitors against the Zika virus using consensus scoring

Onawole, A. T., Sulaiman, K. O., Adegoke, R. O., Kolapo, T. U.

Journal of Molecular Graphics and Modelling, 73, 54–61, 2017 — Q2

Paper

Ultra-trace detection of methimazole by surface-enhanced Raman spectroscopy using gold substrate

Saleh, T. A., Al-Shalalfeh, M. M., Onawole, A. T., Al-Saadi, A. A.

Vibrational Spectroscopy, 90, 96–103, 2017 — Q2

Paper

Quantum chemical evaluation of the corrosion inhibition of novel aromatic hydrazide derivatives on mild steel in hydrochloric acid

Sulaiman, K. O., Onawole, A. T.

Computational and Theoretical Chemistry, 1093, 73–80, 2016 — Q2

Paper

For the complete citation record including patents, see Google Scholar or the full CV.