Research achievements(textbook, paper, patent, etc.): Paper: [1] *Zhang Z. Q., Xu L. C., Wang G. Q., Shao C. and Jiang L., The development and validation of a pseudoatoms approach for combined quantum mechanics and molecular mechanics calculations of polypeptide, Comput. Theor. Chem., 2014, 1043:38-46. [2] *Zhang Z. Q., Xu L. C. and Cheung H. Y., The inhibitory effect of helenalin on telomerase activity is attributed to the alkylation of the CYS445 residue: Evidence from QM/MM simulations, J. Mol. Graph. Model., 2014, 51:97-103. [3] Zhang Z. Q., *Xu L. C. and Feng W. K., Intermolecular proton transfer in cyclic carbonate synthesis from epoxide and carbon dioxide catalyzed by azaphosphatranes: a DFT mechanistic study, Rsc. Adv., 2015, 5(16): 12382-12386. [4] Zhang Y. X., *Qu X., Yu J. P., Xu L. C., Zhang Z. Q., Hong H. and Liu C. S., C-13 NMR aided design of molecularly imprinted adsorbents for selectively preparative separation of erythromycin, J. Mater. Chem. B, 2014, 2(10): 1390-1399. [5] Xu L. C.,* Li Q. S., Zhang Z. Q., Miao T. F., Zheng K. C. and Ji L. N., A theoretical study on the substituent effect of DNA-photocleavage by [Ru(phen)(2)(6-R-dppz)](2+) (R = H, OH, and NO2), J. Mol. Struc-Theochem, 2010, 961(1-3): 35-41. [6] Zhou H. W., Lai W. P., Zhang Z. Q., Li W. K. and *Cheung H. Y., Computational study on the molecular inclusion of andrographolide by cyclodextrin, J. Comput. Aided Mol. Des., 2009, 23(3): 153-162. [7] Zhou H. W., Zhang Z. Q. and *Cheung H. Y., Theoretical Study on the Reactive Sites and Intramolecular Interactions in Taxol and Its Four Analogues, Int. J. Quantum Chem, 2009, 109(2): 362-372. [8] Zhang Z. Q., Chow R. K. K., Zhou H. W., Li J. L. and *Cheung H. Y., An ab initio study on the structure-cytotoxicity relationship of terpenoid lactones based on the Michael reaction between their pharmacophores and L-cysteine-methylester(-1), J. Theor. Comput. Chem., 2008, 7(3): 347-356. [9] Zhang Z. Q., Chan G. K. L., Li J. L., Fong W. F. and *Cheung H. Y., Molecular interaction between andrographolide and glutathione follows second order kinetics, Chem. Pharm. Bull., 2008, 56(9): 1229-1233. [10] Li J. L., *Cheung H. Y., Zhang Z. Q., Chan G. K. L. and Fong W. F., Andrographolide induces cell cycle arrest at G2/M phase and cell death in HepG2 cells via alteration of reactive oxygen species, Eur. J. Pharmacol., 2007, 568(1-3): 31-44. [11] Zhang Z. Q., Hu C. J., Pei L. S., Chen C. X. and *Chen Y., The rate constants of the reactions of NCO with SO2 or CS2, Acta Phys-Chim. Sin., 2004, 20(5): 535-539. |