Research in the CMC Group

Publications List

1. Disadee, W.*; Gleeson, M. P.*; Ruchirawat, S. Synthesis of Functionalized Benzo[h]quinolines via Base-Catalyzed 1,4-Addition/Intramolecular Annulation Cascade. Chem.: Asian J. 2025, in press.

2. Soontorntepwarakul, N.; Boonyarattanakalin, K.; Fukasem, P.; Somkhuan, S.; Srirussamee, K.; Choowongkomon, K.; Gleeson, M. P.* Assessment of the utility of chitosan nanoparticles and microfibers in drug delivery applications of sulfamethoxazole and ciprofloxacin. New J. Chem. 2025, 49, 10047-10055.

3. Kaewkham, O.; Gleeson, D.*; Fukasem, P.; Santatiwongchai, J.; Jones, D.J.L.; Britton, R. G.; Gleeson, M. P.* 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. J. Chem. Inf. Model. 2025, 65, 3555-3567.

4. Limluan, P.; Gleeson, M. P.; Gleeson, D.* Estimation of the Skin Sensitization Potential of Chemicals of the Acyl Domain Using DFT-Based Calculations. Chem. Res. Toxicol. 2024, 37,  1876–1883.

5. Krawmanee, K.; Gleeson, M. P.; Gleeson, D.* Computational Investigation of the Ru-Mediated Preparation of Benzothiazoles From N-Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity. Int. J. Quant. Chem. 2024, 124, e27480.

6. Konsue, A.; Lamtha, T.; Gleeson, D.; Jones, D.J.L.; Britton, R. G.; Pickering, J. D.; Choowongkomon, K.; Gleeson, M. P.* Design, preparation and biological evaluation of new Rociletinib-inspired analogs as irreversible EGFR inhibitors to treat non-small-cell-lung cancer. 2024, 113, 117906.

7. Thammajong, P.; Aiebchun, T.; Boonyarattanakalin, K.; Gleeson, D.; Pobsuk, N.; Hannongbua, S.; Choowongkomon, K.; Gleeson, M. P.* Comparison of feline and human immunodeficiency virus reverse transcriptase enzymes through chemical screening and computational analysis. Chem. Biol. Drug. Des. 2024, 103, 5, e14530.

8. Somnarin, T.; Krawmanee, P.; Gleeson, M. P.; Gleeson, D. Computational investigation of the radical‐mediated mechanism of formation of difluoro methyl oxindoles: Elucidation of the reaction selectivity and yields. J Comp. Chem. 2023, 44, 670-676.

9. Chatturong, U.;  Chootip, K.*; Martin, H.; Tournier-Nappey, M.;  Ingkaninan, K.;  Temkitthawon, P.; Sermsenaphorn, S.; Somarin, T.; Konsue, A.; Gleeson, M. P.; Totoson, P.; Demougeot, C.;  The new quinazoline derivative (N2-methyl-N4-[(thiophen-2-yl) methyl] quinazoline-2, 4-diamine) vasodilates isolated mesenteric arteries through endothelium-independent mechanisms and has acute hypotensive effects in Wistar rats. Eur. J. Pharmacol. 2023, 953, 175829

10. Toviwek, B.; Riley, J.; Mutter, N.; Anderson, M. Webster, L.; Hallyburton, I.;  Gleeson, D.; Read. K. D.; Gleeson, M. P.* Preparation, biological evaluation and QSAR analysis of urea substituted 2,4-diamino-pyrimidine anti-malarials. RSC Med. Chem. 2022, 13, 1587.

11. Konsue, A.; Gleeson, M. P.; Gleeson, D. DFT Investigation of the catalytic conversion of acetic acid to acetone on the zeolite H-ZSM5. Mol. Catal. 2022, 533, 112782.

12. Somnarin, T.; Pobsuk, N.; Chantakul, R.; Panklai, T.; Temkitthawon, P; Hannongbua, S.; Chootip, K.; Ingkaninan, K.; Boonyarattanakalin, K.; Gleeson, D.; Gleeson, M. P. Computational design, synthesis and biological evaluation of PDE5 inhibitors based on N2, N4-diaminoquinazoline and N2, N6-diaminopurine scaffolds. Bioorg. & Med. Chem. 2022, 76, 117092.

13. Chatturong, U.; Martin, H.; Totoson, P.; Ingkaninan, K.; Temkitthawon, P.; Sermsenaphorn, S.; Somarin, T.; Konsue, A.; Gleeson, M. P.; Demougeot, C.; Chootip, K. Quinazoline-based human phosphodiesterase 5 inhibitors exhibited a selective vasorelaxant effect on rat isolated pulmonary arteries involving NO-sGC-cGMP pathway and calcium inhibitory effects. Vascular Pharmacol. 2022, 147, 107111.

14. Toviwek, B.; Gleeson, D.; Gleeson, M. P. QM/MM and molecular dynamics investigation of the mechanism of covalent inhibition of TAK1 kinase. Org.Biomol.Chem. 2021, 19, 1412-1425

15. Toviwek, B.; Phuangsawai, O.; Konsue, A.; Hannongbua, S.; Riley, J.; Mutter, N.; Anderson, M.; Webster, L.; Hallyburton, I.; Read, K. D.; Gleeson, M. P. Preparation, biological & cheminformatics-based assessment of N2,N4-diphenylpyrimidine-2,4-diamine as potential Kinase-targeted antimalarials. Bioorg.Med.Chem. 2021, 46. 116348.

16. Fugu, M. B.; Coley, J.; Dickinson, I. F; Orton, J. B.; Klooster,c W.; Gleeson, M. P.; Leigh F. Jones, L. F. Slight ligand modifications within multitopic linear hydroxamates promotes connectivity differences in Cu(II) 1-D coordination polymers. J.Cryst.Eng. 2021, 23, 5531-5539.

17. Samatiwat, p.; Tabtimmai, L.; Suphakun, P.; Jiwacharoenchai, N.; Toviwek, B.; Kukongviriyapan, V.; Gleeson, M. P.; Choowongkomon, K.* The Effect of the EGFR-Targeting Compound 3-[(4-Phenylpyrimidin-2-yl) Amino] Benzene-1-Sulfonamide (13f) against Cholangiocarcinoma Cell Lines. Asian Pacific Journal of Cancer Prevention. 2021, 22 (2), 381-390.

18. Toviwek, B.; Gleeson, D.; Gleeson, M. P.* QM/MM and molecular dynamics investigation of the mechanism of covalent inhibition of TAK1 kinase. Org. Biomol. Chem., 2021, 19 (6), 1412-1425.

19. Schaduangrat, N.; Lampa, S.;  Simeon, S.; Gleeson, M. P.; Spjuth, O.; Chanin Nantasenamat, C.* Towards reproducible computational drug discovery. J. Cheminform. 2020, 12 (1), 9, 13.

20. Gleeson, D.*; Gleeson, M. P. Theoretical studies to estimate the skin sensitization potential of chemicals of the Schiff base domain Int. J. Quantum Chem., 2020, 120 (12), e26218.

21. Simeon, S.; Jongkon, N.; Chotpatiwetchkul, W.; Gleeson M. P.* Insights into the EGFR SAR of N-phenylquinazolin-4-amine-derivatives using quantum mechanical pairwise-interaction energies. 2019, J.Comp-aided Mol.Des. 33 (8), 745-757

22. S Simeon, S.; Montanari, D.; Gleeson, M. P.* Investigation of Factors Affecting the Performance of in silico Volume Distribution QSAR Models for Human, Rat, Mouse, Dog & Monkey, 2019, 38 (10), 1900059

23. Jensupakarn, N.; Gleeson, M. P.*; Gleeson, D.; Boonyarattanakalin, K.* Theoretical Investigation of the Enantioselective [4+2] Cycloaddition Reaction of ortho-Hydroxystyrene and Azlactone. J. Org. Chem., 2019, 84 (7), 4025–4032.

24. Paracha, T. U.; Pobsuk, N.; Salaloy, N.; Suphakun, P.; Pekthong, D.;  Hannongbua, S.; Choowongkomon, K.; Khorana, K.; Temkitthawon, P.; Ingkaninan, K.; Gleeson, M. P.*; Chootip, K.* Elucidation of Vasodilation Response and Structure Activity Relationships of N2, N4-Disubstituted Quinazoline 2, 4-Diamines in a Rat Pulmonary Artery Model. Molecules, 2019, 24, 281

25. Nattakarn Pobsuk, N.; Suphakun, P.; Nantasenamat, C.; Choowongkomon, K.; Gleeson, M. P. * Synthesis, Plasmodium Falciparum Inhibitory Activity, Cytotoxicity and Solubility of N2,N4-Disubstituted Quinazoline-2,4-diamines. Med. Chem. 2019, 15, 1.

26. Santatiwongchai, J.; Gleeson, D.; Gleeson, M. P.* Theoretical Evaluation of the Reaction Mechanism of Serine Hydroxymethyltransferase.  J.Phys.Chem. B, 2019, 123, 2, 407-418

27. Pobsuk⁠, N.; Paracha⁠b⁠, T. U.; Chaichamnong⁠, N.; Salaloy⁠, N.;  Suphakun⁠, P.; Hannongbua, S.; Choowongkomon, K.;  Pekthong⁠⁠, D.; Chootip, K.; Ingkaninan⁠⁠, K.;* Gleeson, M. P.* Design, Synthesis and Evaluation of N2,N4-diaminoquinazoline Based Inhibitors of Phosphodiesterase Type 5. Bioorg.Med.Chem.Lett. 2019, 29, 267-270

28. Obounchoey. P; Tabtimmai, L; Suphakun, P; Thongkhao, K; Eurtivong, C; Gleeson M. P.; Choowongkomon, K.* In silico identification and in vitro validation of nogalamycin-N‐oxide NSC116555) as a potent anticancer compound against non–small‐cell lung cancer cells J. Cell. Biochem.  2019, 120,3, 3353-3361.

29. ​Iijima, E.; Gleeson, M. P.*; Unno, M.; Mori, S.* QM/MM Investigation for Protonation States in a Bilin Reductase PcyA‐Biliverdin IXɑ Complex Chem.Phys.Chem. 2018, 19(15), 1809-1813.

30. Jongkon, N.; Gleeson, D.; Gleeson, M. P. Elucidation of the Catalytic Mechanism of 6-Hydroxymethyl-7,8-dihydropterin pyrophosphokinase using QM/MM Calculations. Org.Biomol.Chem. 2018, 16, 6239-6249.

31. ​Khajondetchairit, P.; Phuangsawai, O.; Suphakun, P.; Rattanabunyong, S.; Choowongkomon, K.; Gleeson M. P.* Design, synthesis, and evaluation of the anticancer activity of 2-amino-aryl-7-aryl-benzoxazole compounds. 2017, Chem. Biol. Drug. Des., 90, 987-994 .

32. ​Toviwek, B.;  Suphakun, P.; Choowongkomon, K.; Hannongbua, S.; Gleeson, M. P.*  Synthesis and Evaluation of the NSCLC Anti-cancer Activity and Physical Properties of 4-aryl-N-phenylpyrimidin-2-amines. Bioorg. Med. Chem. Lett. 2017, 27, 4749-4754.

33. Simeon,S.; Li, H.; Win, T. S.; Malik, A. A.; Kandhro, A. H.; Piacham, T.; Shoombuatong, W.; Nuchnoi, P.; Wikberg, J. E. S.; Gleeson, M. P.; Nantasenamat, C.* PepBio: Predicting the bioactivity of host defense peptides. 2017, RSC Advances, 7, 35119-35134.

34. Chotpatiwetchkul, W.; Boonyarattanakalin, K.; Gleeson, D.; Gleeson, M. P.* Exploring the catalytic mechanism of dihydropteroate synthase: elucidating the differences between the substrate and inhibitor.Org. Biomol. Chem. 2017, 15, 5593-5601.

35. Gleeson, M. P.* & Montanari, D. Multiobjective Optimization of Biological and Physical Properties in Drug Discovery. In Comprehensive Medicinal Chemistry III. Editors: Samuel Chackalamannil, David Rotella & Simon Ward, 2017, Elsevier B. V., ISBN: 978-0-12-409547-2​.

36. Shoombuatong, W.; Prathipati, P.; Prachayasittikul V.; Schaduangrat N.; Malik A.A.; Pratiwi R., Wanwimolruk S.; Wikberg J.E.; Gleeson M.P.; Spjuth O; Nantasenamat, C.* Towards Predicting the Cytochrome P450 Modulation: From QSAR to Proteochemometric Modeling. Curr.Drug.Metab. 2017, 18, 540 - 555.

37. Sukjee, W.; Tancharoen, C.; Yenchitsomanus, P.; Gleeson, M. P.; Sangma, C.* Small-Molecule Dengue Virus Co-imprinting and Its Application as an Electrochemical Sensor. Chem. Open, 2017, 6(3), 340-344.

38. Sukjee, W.; Thitithanyanont, A.; Wiboonut, S.; Lieberzeit, P. A.; Gleeson, M. P.; Navakul, K.; Sangma, C.* An influenza A virus agglutination test using antibody-like polymers. J. Biomater. Sci. 2017, 28, 1786-1795.

39. Sriyab, S.; Gleeson, M. P.; Hannongbua, S. Suramitr, S.* Photophysical properties and computational investigation on substituent effects on the structural and electronic properties of 3,6-di(thiophene-2-yl)-carbazole-based derivatives. J.Mol. Struct. 2016, 1125, 532-539.

40. Phuangsawai, O.; Beswick, P.;Ratanabunyong, S.; Tabtimmai, L.; Suphakun, P.; Obounchoey, P.; Srisook, P.; Horata, N.; Chuckowree, I.; Hannongbua, S.; Ward, S. E.*; Choowongkomon, K.; Gleeson, M. P.*  Evaluation of the anti-malarial activity and cytotoxicity of 2,4-diamino-pyrimidine-based kinase inhibitors. Eur.J.Med.Chem. 2016, 124, 29, 896–905.

41. Warot Chotpatiwetchkul, Nathjanan Jongkon, Supa Hannongbua, and M. P Gleeson* QM/MM investigation of the reaction rates of substrates of 2,3-dimethylmalate lyase: A catabolic protein isolated from Aspergillus niger. J.Mol.Graph.Model. 2016, 68, 29-38.

42. Jongkon, J.; Chotpatiwetchkul, W.; Gleeson, M. P.* Probing the Catalytic Mechanism Involved in the Isocitrate Lyase Superfamily: Hybrid Quantum Mechanical/Molecular Mechanical Calculations on 2,3-Dimethylmalate Lyase. J. Phys. Chem. B 2015, 119, 11473−11484.

43. Gleeson, D. Gleeson M. P.*   Application of QM/MM and QM Methods to Investigate Histone Deacetylase 8. Med. Chem. Comm., 2015, 6, 477-485.

44. Gleeson, M. P; Leeson, P. D.; Van der Waterbeemd, H. Physicochemical Properties and Compound Quality. In the Handbook of The Handbook of Medicinal Chemistry: Principles and Practice, Editors Simon Ward & Andy Davis, Royal Society of Chemsitry., 2015, 1-30. ISBN: 9781849736251

45. Promkatkaew, M.; Gleeson, D.; Hannongbua, S.; Gleeson, M. P.* Skin Sensitization Prediction Using Quantum Chemical Calculations: A Theoretical Model for the SNAr Domain. Chem. Res. Toxicol. 2014, 27:51-60.

46. Phuangsawai, P.; Hannongbua, S.; Gleeson, M. P.* Elucidating the Origin of the Esterase Activity of Human Serum Albumin Using QM/MM Calculations. J. Phys. Chem. B, 2014, 118 (41), pp 11886–11894.

47. Phuangsawai, O.; Hannongbua, S.; Gleeson, M. P.* Chapter 13: Quantitative Structure–Activity Relationship (QSAR) Methods for the Prediction of Substrates, Inhibitors, and Inducers of Metabolic Enzymes. in Drug Metabolism Prediction, 2014, Eds. Kirchmair, J. ISBN: 978-3-527-33566-4, Wiley

48. Aeksiri, N.; Songtawee, N.; Gleeson, M. P.; Hannongbua, S.; Choowongkomon. K.* Insight into HIV-1 reverse transcriptase–aptamer interaction from molecular dynamics simulations. J. Mol. Model., 2014, 20:2380.

49. Pongprayoon, P.; Gleeson, M. P.∗ Probing the binding site characteristics of HSA: A combined molecular dynamics and cheminformatics investigation. J. Mol. Mod. 2014, 54, 164–173.

50. Somboon, T.; Ochiai, J.; Treesuwan, W.; Gleeson, M. P.; Hannongbua, S.*; Mori, S.* Mechanistic insights into the catalytic reaction of plant allene oxidesynthase (pAOS) via QM and QM/MM calculations. J. Mol. Graph. Model. 2014, 52, 20–29. 2013.

51. Tummatorn, J.*; Gleeson, M. P.; Krajangsri, S.; Thongsornkleeb C.; Ruchirawat. S. ZrCl4-promoted facile synthesis of indole derivatives. RSC Advances, 2014, 4, 20048-20052. 

52. Wangchareansak, T.; Thitithanyanont, A.; Chuakheaw, D.; Gleeson, M. P.; Lieberzeit, P. A.; Sangma, C.* A novel approach to identify molecular binding to the influenza virus H5N1: screening using molecularly imprinted polymers (MIPs). Med. Chem. Comm. 2014, 5, 617-621.

53. Sarnpitak, P.; Trongchit, K.; Kostenko, Y.; Sathalalai, S.; Gleeson, M. P.; Ruchirawat, S.; Ploypradith, P.* Synthesis of Substituted 2‑Arylindanes from E‑(2Stilbenyl)methanols via Lewis Acid-Mediated Cyclization an Nucleophililc Transfer from Trialkylsilyl Reagents. J. Org. Chem. 2013, 78, 8281-8296.

54. Wangchareansak, T.; Thitithanyanont, A.; Chuakheaw, D.; Gleeson, M. P.; Lieberzeit, P. A.; Sangma, C.* Influenza A virus molecularly imprinted polymers and their application in virus sub-type classification. J. Mater. Chem. B, 2013, 16, 2190-2197.

55. Songtawee, N.; Gleeson, M. P.*,  Choowongkomon, K.* Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations.  J. Mol. Model. 2013, 19 (2), 497-509

56. Prajongtat, P.; Suramitr, S.; Gleeson, M. P.; Mitsuke, K.*; Hannongbua, S.* Enhancement of the solubility, thermal stability, and electronic properties of carbon nanotubes functionalized with MEH-PPV: a combined experimental and computational study. Monatshefte für Chemie, 2013, 144, 925-935.

57. Boonyarattanakalin, S.; Ruchirawat, S.; Gleeson, M. P.* Ring opening polymerization of mannosyl tricyclic orthoesters: rationalising the stereo and regioselectivity of glycosidic bond formation using quantum chemical calculations. Med. Chem. Comm. 2013, 4, 265-268

58. Gleeson, M. P.*; Montanari, D. Strategies for the Generation, Validation and Application of in-silico ADMET models in Lead Generation and Optimization, Expt. Opinion. Drug. Meta. Toxicol. 2012, 8, 1435-1446.

59. Fagnern, N.; Leotphayakkarat, R.; Chawengkijwanich, C.; Gleeson, M. P.; Koonsaeng, N.; Sanguanruang, S.* Effect of titanium-tetraisopropoxide concentration on the photocatalytic efficiency of nanocrystalline thin Films TiO2 used for the photodegradation of textile dyes. J. Phys. Chem. Solids 2012, 73, 1483-1486

60. Gleeson, D.; Tehan, B.*; Gleeson M. P.*; Limtrakul, J. Evaluating the Enthalpic Contribution to Ligand Binding using QM Calculations: Effect of Methodology on Geometries and Interaction Energies. Org. Biomol.Chem. 2012, 10, 7053-7061

61. Leotphayakkarat, R.; Fangern, N.; Gleeson, M. P.; Sanguanruang, S.* Assessment of High Transparency Nanocrystalline TiO2 Thin Films and Their Photocatalytic Removal of Pollutant Dye. 2012, Adv. Sci. Lett. 13 (1), 327-331

62. Gleeson. M.P.*; Modi, S.; Bender, A.; Marchese Robinson, R. L.; Kirchmair, J.; Promkatkaew, M.; Hannongbua, S.; Glen, R. C. The challenges involved in Modeling Toxicity Data in silico: A Review. Curr. Pharm. Des. 2012, 8, 1226-1291.

63. Montanari, D,*; Chiarparin, E.; Gleeson, M. P.; Braggio, S.;Longhi, R.; Valko, K.; Rossi, T. Application of drug efficiency index in drug discovery: a strategy towards low therapeutic dose. Expert Opin. Drug Discov. 2012, 6, 913-920.

64. Somboon, T.; Gleeson, M. P.*; Hannongbua, S.* Insight into the reaction mechanism of cis,cis Muconate Lactonizing Enzymes from theoretical calculations. J. Mol. Graph. Mod. 2012, 18, 525-31.

65. Gleeson, M. P.*; Hersey, A.; Montanari, D.; Overington, J. Probing the link between Efficacy, ADMET and physico-chemical parameter space. Nat. Rev. Drug Discov. 2011, 10,197-208.

66. Gleeson, M. P.*; Hannongbua, S.; Hersey, A. In-silico ADME Models: A General Assessment of their Utility in Drug Discovery Applications? Curr. Topic. Med. Chem. 2011, 11, 471-494

67. Gleeson, M. P.*; Hannongbua, S.; Gleeson, D. QM methods in Structure Based Design: Probing Protein-ligand Interactions with Greater Accuracy. J. Mol. Graph. Mod. 2010, 29, 507-517

68. Chittchang, M.*; Gleeson, M. P.; Ploypradith, P.; Ruchirawat, S. Assessing the drug-likeness of lamellarins, a marine-derived natural product class with diverse oncological activities. Eur. J. Med. Chem. 2010, 45, 2165-2172.

69. Gleeson, M. P.*; Deechongkit, S. Ruchirawat, S. Molecular Dynamics Investigation of Psalmopeotoxin I. Probing the Relationship between 3D Structure, Anti-malarial Activity and Thermal Stability. J. Mol. Mod. 2010, 7, 1610-2940

70. Gleeson, M. P.*; Bravi, G.; Modi, S.; Lowe, L. ADMET rules of thumb II: A comparison of the effects of common substituents on a range of ADMET parameters. Bioorg. Med. Chem. Lett. 2009, 17, 5906-5919.

71. Gleeson, M. P.*; Gleeson D. QM/MM as a tool in fragment based drug discovery, J. Chem. Inf. Mod., J. Chem. Inf. Model. 2009, 49, 1437–1448.

72. Gleeson, M. P.*; Gleeson D. Assessing the utility of hybrid quantum mechanical/molecular mechanical methods in structure-based drug design. J. Chem. Inf. Mod. J. Chem. Inf. Model. 2009, 49, 670–677.

73. Gleeson, M. P.* Generation of a set of simple, interpretable ADMET rules of thumb. J.Med. Chem. 2008, 51, 817-834.

74. Weaver, S.; Gleeson, M. P.* The importance of the domain of applicability in QSAR modeling. J. Mol. Graph. Model. 2008, 26, 1315-1326.

75. Gleeson, M. P.*; Davis, A. M.*, Chohan, K. K., Paine, S. W., Boyer, S, Gavaghan, C. L., Arnby, C, H, Kankkonen, C., Albertson, N.  Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models. J.Comp. Aided Mol. Des. 2007, 21, 559-573.

76. Gleeson, M. P.* Plasma protein binding affinity and its relationship to molecular structure: an in-silico analysis. J.Med. Chem. 2007, 50, 101-112.

77. Gleeson, M. P.*, Waters, N. J.*; Paine, S. W., Davis, A. M. In Silico Human and Rat Vss Quantitative Structure-Activity Relationship Models. J. Med. Chem. 2006, 49, 1953 -1963.

78. Tantanak, D. *, Limtrakul, J.,  Gleeson M. P. Probing the Structural and Electronic Factors Affecting the Adsorption and Reactivity of Alkenes in Acidic Zeolites Using DFT Calculations and Multivariate Statistical Methods. J. Chem. Inf. Model. 2005,  45, 1303-1312.

79. Gleeson, M, P.; Burton, N., A*; Hillier, I. H. Theoretical Study of the Peptidyl α-Ketoheterocyclic Inhibitors of Human Neutrophil Elastase: Insight into the Mechanism of Inhibition and the Application of QM/MM Calculations in Structure-Based Drug Design. Org. Biomol. Chem., 2004, 2, 2275 – 2280.

80. Gleeson, M. P., Burton, N. A., Hillier, I. H.* The mechanism of adenosine deaminase catalysis studied by QM/MM calculations: The role of histidine 238 and the activity of the alanine 238 mutant. Physical Chemistry Chemical Physics, 2003, 5, 4272-4278.

81. Gleeson, M. P.; Burton, N. A.; Hillier, I. H. Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations. Chem. Comm. 2003, 17, 2180-2181.

82. Tresadern, G.; Faulder, P. F.; Gleeson, M. P.; Tai, Z.; MacKenzie, G.; Burton, N. A.; Hillier, I. H. Recent advances in quantum mechanical/molecular mechanical calculations of enzyme catalysis: hydrogen tunnelling in liver alcohol dehydrogenase and inhibition of elastase by α-ketoheterocycles. Theor. Chem. Acc. 2003, 109, 108-117.