Probing the Structural and Electronic Factors Affecting the Adsorption and Reactivity of Alkenes in Acidic Zeolites Using DFT Calculations and Multivariate Statistical Methods. - Duangkamol Tantanak; Jumras Limtrakul; Matthew Paul Gleeson (J. Chem. Inf. Model., 2005)

Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models. - Matthew Paul Gleeson; Andrew M. Davis; Kamaldeep K. Chohan; Stuart Paine; Scott Boyer; Claire L. Gavaghan; Catrin Hasselgren Arnby; Cecilia Kankkonen; Nan Albertson (J. Comput. Aided Mol. Des., 2007)

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)

Insights into the EGFR SAR of N-phenylquinazolin-4-amine-derivatives using quantum mechanical pairwise-interaction energies. - Saw Simeon; Nathjanan Jongkon; Warot Chotpatiwetchkul; Matthew Paul Gleeson (J. Comput. Aided Mol. Des., 2019)

Towards reproducible computational drug discovery. - Nalini Schaduangrat; Samuel Lampa; Saw Simeon; Matthew Paul Gleeson; Ola Spjuth; Chanin Nantasenamat (J. Cheminformatics, 2020)

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)