A theoretical study of cis - trans isomerisation in H-ZSM5: probing the impact of cluster size and zeolite framework on energetics and structure. - Duangkamol Gleeson (J. Comput. Aided Mol. Des., 2008)

QM/MM Calculations in Drug Discovery: A Useful Method for Studying Binding Phenomena? - Matthew Paul Gleeson; Duangkamol Gleeson (J. Chem. Inf. Model., 2009)

QM/MM As a Tool in Fragment Based Drug Discovery. A Cross-Docking, Rescoring Study of Kinase Inhibitors. - Matthew Paul Gleeson; Duangkamol Gleeson (J. Chem. Inf. Model., 2009)

Computational investigation of the radical-mediated mechanism of formation of difluoro methyl oxindoles: Elucidation of the reaction selectivity and yields. - Thanachon Somnarin; Pacharaporn Krawmanee; Matthew Paul Gleeson; Duangkamol Gleeson (J. Comput. Chem., 2023)

Probing the Effect of Protein and Inhibitor Conformational Flexibility on the Reaction of Rocelitinib-Like Covalent Inhibitors of Epidermal Growth Factor Receptor. A Quantum Mechanics/Molecular Mechanics Study. - Orathai Kaewkham; Duangkamol Gleeson; Poowadon Fukasem; Jirapat Santatiwongchai; Donald J. L. Jones; Robert G. Britton; Matthew Paul Gleeson (J. Chem. Inf. Model., 2025)