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Journal of Molecular Graphics & Modelling|November 16, 2010
QM methods in structure based design: utility in probing protein-ligand interactionsM Paul Gleeson, Supa Hannongbua, Duangkamol GleesonChemical Research in Toxicology|January 14, 2014
Skin sensitization prediction using quantum chemical calculations: a theoretical model for the S(N)Ar domainMalinee Promkatkaew, Duangkamol Gleeson, Supa Hannongbua, et al.Chemical Biology & Drug Design|May 9, 2024
Comparison of feline and human immunodeficiency virus reverse transcriptase enzymes through chemical screening and computational analysisPhanicha Thammajong, Thitinan Aiebchun, Kanokthip Boonyarattanakalin, et al.Journal of Chemical Information and Modeling|May 13, 2009
QM/MM calculations in drug discovery: a useful method for studying binding phenomena?M Paul Gleeson, Duangkamol GleesonJournal of Chemical Information and Modeling|May 23, 2009
QM/MM as a tool in fragment based drug discovery. A cross-docking, rescoring study of kinase inhibitorsM Paul Gleeson, Duangkamol GleesonThe Journal of Physical Chemistry. B|September 16, 2014
Elucidating the origin of the esterase activity of human serum albumin using QM/MM calculationsOraphan Phuangsawai, Supa Hannongbua, M Paul GleesonCurrent Topics in Medicinal Chemistry|February 16, 2011
In-silico ADME models: a general assessment of their utility in drug discovery applicationsM Paul Gleeson, Anne Hersey, Supa HannongbuaChemical Research in Toxicology|October 19, 2024
Estimation of the Skin Sensitization Potential of Chemicals of the Acyl Domain Using DFT-Based CalculationsPichayapa Limluan, M Paul Gleeson, Duangkamol GleesonOrganic & Biomolecular Chemistry|January 27, 2021
QM/MM and molecular dynamics investigation of the mechanism of covalent inhibition of TAK1 kinaseBorvornwat Toviwek, Duangkamol Gleeson, M Paul GleesonOrganic & Biomolecular Chemistry|August 16, 2018
Elucidation of the catalytic mechanism of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase using QM/MM calculationsNathjanan Jongkon, Duangkamol Gleeson, M Paul GleesonPageof 17