Sun W, Xue H, Liu H, Lv B, Yu Y, Wang Y, Huang M, Li C. Controlling Chemo- and Regio-selectivity of a plant P450 in yeast cell towards rare licorice triterpenoids biosynthesis. ACS Catalysis. 2020. https://doi.org/10.1021/acscatal.0c00128
Luo C, Hu G, Huang M, Zou J, Jiang Y. (2020) Prediction on separation factor of chiral arylhydantoin compounds and recognition mechanism between chiral stationary phase and the enantiomers. Journal of Molecular Graphics and Modelling. 94. 107479. https://doi.org/10.1016/j.jmgm.2019.107479
Singh W, Quinn D, Moody T, Huang M*. (2019) Reaction Mechanism of Histone Demethylation in αKG-Dependent Non-Heme Iron Enzymes. The Journal of Physical Chemistry B. 123:7801-7811.
Li X, Li N, Jia M, Lu Y, Zheng Y-Z, Tao X, Huang M. (2019). Co(OH)2/BiVO4 photoanode in tandem with a carbon-based perovskite solar cell for solar-driven overall water splitting. Electrochimica Acta. https://doi.org/10.1016/j.electacta.2019.135183
Hu Y, Xu J, Cen Y, Li D, Zhang Y, Huang M* et al. (2019). Customizing the Enantioselectivity of a Cyclohexanone Monooxygenase by a Strategy Combining “Size-probes” with in silico Study. CHEMCATCHEM. https://doi.org/10.1002/cctc.201901200
McAuley M, Huang M, Timson DJ. (2019). Dynamic origins of substrate promiscuity in bacterial galactokinases. Carbohydrate Research. https://doi.org/10.1016/j.carres.2019.107839
Singh W, Bilal M, McClory J, Dourado D, Quinn D, Moody T, M Huang*. (2019). Mechanism of Phosphatidylglycerol Activation Catalyzed by Prolipoprotein Diacylglyceryl Transferase. J. Phys. Chem. B. 123, 33, 7092-7102.
Cen, Y., Singh, W., Arkin, M., Moody, T., Huang, M*., Zhou, J., Reetz, M. (2019) Artificial Cysteine-Lipases with High Activity and Altered Catalytic Mechanism Created by Laboratory Evolution. Nature Communications. 10:3198.
Xu, J; Cen, Y; Zhou, JH; Huang M*; Reetz, M; Wu, Q. (2019) Stereodivergent Protein Engineering of an Enzyme to Access All Possible Stereoisomers Bearing Multiple Stereocenters. J Am Soc. Chem. 141, 19, 7934-7945.
N Li; Y Ding; J Wu; Z Zhao; X Li; YZ Zheng; M Huang. (2019) An Efficient, Full Solar Spectrum-Driven H2 Evolution Z-Scheme: Co2P/CdS Photocatalyst with Unique Co-S Bonds. ACS Applied Materials & Interfaces. 11, 25, 22297-22306
McClory, J., Lin, J., Timson, D., Zhang, J., & Huang, M*. (2019).Catalytic Mechanism of Mevalonate Kinase Revisited, a QM/MM Study. Organic and Biomolecular Chemistry. 17, 2423-2431
Hu Y, Wang J, Cen Y, Zhang H, Huang M*, Wu Q. (2019) “Top” or “Bottom” Switches of a Cyclohexanone Monooxygenase Controlling the Enantioselectivity of the Sandwiched Substrate". Chem Comm. 55, 2198
McClory J, Hu G-X, Zou J, Timson DJ, M Huang*, et al. (2019) Phosphorylation Mechanism of N-Acetyl-Lglutamate Kinase, a QM/MM Study. The Journal of Physical Chemistry B. DOI: 10.1021/acs.jpcb.9b00547
X An, S Lu, K Song, Q Shen, M Huang, X Yao, H Liu, J Zhang. (2018) Are the Apo Proteins Suitable for the Rational Discovery of Allosteric Drugs? J Chem Inf Mod. DOI: 10.1021/acs.jcim.8b00735
Zheng, Y-Z., Li, X-T., Zhao, E-F., Lv, X-D., Meng, F-L., Peng, C., Huang M.*, Tao, X., Chen, J-F. (2018) Hexamethylenetetramine-mediated growth of grain-boundary-passivation CH3NH3PbI3 for highly reproducible and stable perovskite solar cells. Journal of Power Sources. 377:103-109.
McAuley, M, Huang, M, Timson, D (2018) Modulation of the mobility of a key region in human galactokinase: impacts on catalysis and stability. Bioorganic Chemistry, 81.649-657.
McClory J, Lin JT, Timson DJ, Zhang J, Huang M* (2018) Water-mediated network in the resistance mechanism of fosfomycin. Phys Chem Chem Phys. 20(33):21660-21667.
McAuley M, Mesa-Torres N, McFall A, Morris S, Huang M, Pey A, Timson DJ (2018) Improving the activity and stability of human galactokinase for therapeutic andbiotechnological applications. ChemBioChem. 19:1088-1095.
Carvalho, A., Dourado, D., Skvortsov, T., Miguel, D. A., Ferguson, L., Quinn, D., Moody, T, Huang, M*. (2018) Spatial requirement for phenylacetone monooxygenases for transformation of non-native linear substrates. Physical Chemistry Chemical Physics, 20, 2558-2570.
McClory, J., Timson, D., Singh, W., Zhang, J., & Huang, M*. (2017) The Reaction Mechanism of Isopentenyl Phosphate Kinase: A QM/MM Study. Journal of Physical Chemistry B, 121(49):11062-11071.
Meng FL; Wu, JJ; Zhao, EF; Zheng, YZ ; Huang, M; Dai, LM; Tao, X; Chen, JF. (2017) High-efficiency near-infrared enabled planar perovskite solar cells by embedding upconversion nanocrystals. Nanoscale, 9, 18535.
Yang, X., Zhang, X., Huang, M., Song, K., Li, X., Huang, M., Zhang, J. (2017). New Insights into PI3K Inhibitor Design using X-ray Structures of PI3Kα Complexed with a Potent Lead Compound. Sci Rep, 7, 14572.
A.T.P. Carvalho, D.F.A.R Dourado, T Skvortsov, M Deabreu , L Ferguson , D Quinn, T Moody, M Huang*. (2017) Catalytic mechanism of Phenylacetone monooxygenases for non-native linear substrates: implications on rational engineering of BVMOs to expand the substrate specificity. Phys. Chem. Chem. Phys., 19, 26851.
Amir-Hassan A, Lee VS, Baharuddin A, Othman S, Xu Y, Huang M, Yusof R , Rahman NA , Othman R. (2017) Conformational and energy evaluations of novel peptides binding to dengue virus envelope protein. J Mol Graph Model. 74:273-287.
McAuley M, Huang M, Timson DJ. (2017) Insight into the mechanism of galactokinase: Role of a Critical Glutamate Residue and Helix/coil Transitions. Biochim Biophys Acta. 1865(3):321-328.
Zou JW, Huang M, Hu GX, Jiang YJ. (2017) Toward a uniform description of hydrogen bonds and halogen bonds: correlations of interaction energies with various geometric, electronic and topological parameters. RSC Adv., 7, 10295. (Cited: 17)
Zou, J., Huang, M., Huang, J-X., Hu, G-X. & Jiang, Y-J. (2016) Quantitative structure–hydrophobicity relationships of molecular fragments and beyond. Journal of Molecular Graphics and Modelling. 64, 110-120.
McAuley M, Kristiansson H, Huang M, Pey AL, Timson DJ. (2016) Galactokinase promiscuity: a question of flexibility? Biochem Soc Trans. 44(1):116-22.
D.F.A.R. Dourado, S Pohle, A T.P. Carvalho, D S. Dheeman, J M. Caswell, R Brown, D J. Quinn, CAllen, L Kulakov, M Huang*, T.S.Moody. (2016) Rational design of a (S)-selective transaminase for asymmetric synthesis of (1S)-1-(1,1'-biphenyl-2-yl)ethanamine. ACS Catalysis. 6, 11, 7749-7759. (Cited: 18)
M Huang*, K Wei, X Li, J McClory, G Hu, JW Zou, D.J.Timson. (2016) Phosphorylation mechanism of phosphomevalonate kinase: Implication for high-specificity production of isoprenol as next generation of biofuel. Journal of Physical Chemistry B. 120 (41), 10714–10722.
M Mooney, Y Xu, J McClory, M Huang*. (2016) A disappearing act performed by magnesium: the nucleotide exchange mechanism of Ran GTPase by Quantum mechanics/Molecular mechanics studies. Theoretical Chemistry Accounts 135:197.
C Lambert, Y Mao, Y Zheng, X Tao, P. Hu, M Huang*. (2016) Characterization of High-Performance Organic Dyes for Dye-Sensitized Solar Cell: A DFT/TDDFT Study. Canadian Journal of Chemistry. 94(12): 1109-1118.
G Hu, M Huang*, C Luo, Y Xu, Q Wang, J Zou. (2016) Interactions between Pyrazole Derivate Enantiomer and the Chiral Stationary Phase: Solvent and Temperature Effects. Journal of Molecular Graphics and Modelling, 66, 123–132.
McAuley, M., Kristiansson, H., Huang, M., Pey, A. L., & Timson, D. J. (2016). Galactokinase promiscuity: a question of flexibility? Biochemical society transactions, 44(1), 116-122.
Y Xu, S Yu, JW Zou, G Hu, N Rahman, R B Othman, X Tao, M Huang*. (2015) Identification of peptide inhibitors of enveloped viruses using support vector machine. PLoS One. 10, 11, e0144171.
Y Xu, X Zhou, M Huang*. (2015) StaRProtein: a web server for prediction of stability of repeat proteins. PLoS One. 10(3): e0119417.
YZ Zheng, JX Zhao, S-Q Bi , X Tao , M Huang , JF Chen. (2015) Dual interfacial modifications of hierarchically structured iodine-doped ZnO photoanodes for high-efficiency dye-sensitized solar cells. Electrochimica Acta. 157, 258–265. (Cited: 14)
A Baharuddin, A Amir Hassan, R Othman, Y Xu, M Huang, B Ario Tejo, R Yusof, N Abdul Rahman, S Othman. (2014) Dengue envelope domain III-peptide binding analysis via tryptophan fluorescence quenching assay. Chem Pharm Bull (Tokyo). 62:947-55.
M Huang, * X Li, JW Zou, D Timson. (2013) The Role of Arg228 in the phosphorylation of galactokinase: the mechanism of GHMP kinases by QM/MM studies. Biochemistry ACS. 52: 4858-4868. (Cited: 14)
M Huang, * Z Li, D Li, S Walker, C Greenan, R Kennedy. (2013) Structure-based design of HSPA5 inhibitors: From peptide to small molecule inhibitors. Bioorganic & Medicinal Chemistry Letters. 23: 3044-3050.
Y Xu, NABD Rahman, R Binti Othman, P Hu, M Huang*. (2012) Computational Identification of Self-inhibitory Peptides from Envelope Proteins. Proteins: Structure, function and Bioinformatics. 80: 2154-2168. (Cited: 23)
P Sang, JW Zou, YL Yu, M Huang. (2012) Predicting minimum alveolar concentration (MAC) of anesthetic agents by statistical modeling methods and theoretical descriptors. derived from electrostatic potentials on molecular surface. Chemo. Intel. Lab. Syst. 112: 8-16.
CF Megarity M Huang, C Warnock and DJ Timson. (2011) The role of the active site residues in human galactokinase: implications for the mechanisms of GHMP kinases. Bioorganic chemistry. 39: 120-126. (Cited: 17)
M Huang,* GH Grant WG Richards. (2011) Binding Modes of Diketo-Acid Inhibitors of HIV-1 Integrase: A Comparative Molecular Dynamics Simulation Study. Journal of Molecular Graphics and Modelling. 29: 956-964. (Cited: 31)
EJ Amigues, E Armstrong, M Dvorakova, ME Migaud*, M Huang*. (2009) β-1,2,3- Triazolyl-Nucleosides as Nicotinamide Riboside Mimics. Nucleosides, Nucleotides and Nucleic Acids. 28: 238.
M Goedken, S McCormick, KG Leidal, K Suzuki, Y Kameoka, JM Astern, M Huang, A Cherkasov, W Nauseef. (2007) Impact of two novel mutations around the heme group on the structure and function of human myeloperoxidase. J Bio Chem. 282: 27994-28003. (Cited: 20)
D Nandan, M Lopez, F Ban, M Huang, Y Li, ER Neil, and A Cherkasov. (2007) Indel-Based Targeting of Essential Proteins in Human Pathogens That Have Close Host Orthologue(s): Discovery of Selective Inhibitors for Leishmania donovani Elongation Factor-1a. PROTEINS: Structure, Function, and Bioinformatics 67: 53-64. (Cited: 29)
M Huang, WG Richards, and GH Grant. (2005) Diketo acid HIV-1 integrase inhibitors: an ab initio study. J. Phys. Chem. A. 109: 5198-5202. (Cited: 26)
M Huang, A Rauk (2004) Reactions of Oxidized Methionine with Oxygen: An ab Initio Study. J. Phys. Chem. A 108: 6222-6230. (Cited: 32)
M Huang and A Rauk (2004) Structure and reactions of the peroxy radicals of glycine and alanine in peptides: an ab initio study. J. Phys. Org. Chem. 17: 777-786. (Cited: 19)
M Huang, JW Zou, D-Y. Yang, BZ Ning, ZC Shang, QS Yu. (2002) Theoretical Studies on Tautomerism of Benzoylcyclohexane-1, 3-dione and its Derivatives. Journal of Molecular Structure (THEOCHEM). 589-590C 321-328. (Cited: 18)
M Huang, DY Yang, Z Shang, J Zou, Q Yu. (2002) 3D-QSAR Studies on 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors by Comparative Molecular Field Analysis (CoMFA). Bioorganic and Medicinal Chemistry Letters. 12: 2271-2275. (Cited: 38)
JW Zou, WN Zhao, ZC Shang, M Huang, M Guo, QS Yu. (2002) A QSAR analysis of logP for Disubstituted Benzenes. J. Phys. Chem. A. 106; 11550-11557. (Cited: 36)