主要从事理论与计算化学领域的研究。具体地说，主要关注生物体系的分子模拟，如多胺类药物分子与DNA作用模式的分子对接、金属核酸酶构筑与设计的分子模拟、包含金属中心的药物小分子的力场发展、酶催化及有机反应机理、主客体分子识别、蛋白-蛋白相互作用的分子模拟、蛋白药物的分子设计等领域的研究，积累了丰富的工作经验，并取得了一系列与项目相关的创新性成果，先后在Nucleic Acids Research、Journal of Organic Chemistry、 Journal of Computational Chemistry、Physical Chemistry Chemical Physics、Journal of Physical Chemistry A、Journal of Physical Chemistry B、Organic & Biomolecular Chemistry、Journal of Molecular Catalysis A: Chemical、Theoretical Chemistry Accounts、Chemical Physics Letters等多种国际知名专业期刊上发表SCI收录论文40余篇。
承担科研项目：
主持国家自然科学基金青年基金项目（金属核酸酶与DNA结合模式及切割活性的理论研究）
主持中国博士后科学基金面上项目（人工金属核酸酶与双链DNA作用模式的理论研究）
近期代表性论文：
[1] Zhenyu Li, Donghui Wei*, Yang Wang, Yanyan Zhu*, Mingsheng Tang, DFT study on the mechanisms and stereoselectivities of the [4+2] cycloadditions of enals and chalcones catalyzed by N-heterocyclic carbene, J. Org. Chem. 2014, 79, 3069-3078.
[2] Yunxia Li, Yanyan Zhu*, Wenjing Zhang, Donghui Wei*, Yingying Ran, Qilin Zhao, Mingsheng Tang, A DFT study on the reaction mechanism of dimerization of methyl methacrylate catalyzed by N-heterocyclic carbine, Phys. Chem. Chem. Phys. 2014, 16, 20001-20008.
[3] Mengmeng Zhang, Donghui Wei*, Yang Wang, Suiji Li, Jiefei Liu, Yanyan Zhu*, Mingsheng Tang, DFT study on the reaction mechanisms and stereoselectivities of NHC-catalyzed [2+2] cycloaddition between arylalkylketenes and electron-deficient benzaldehydes, Org. Biomol. Chem. 2014, 12, 6374-6383.
[6] Chunmei Liu, Yanyan Zhu*, Peipei Chen, Mingsheng Tang*, Theoretical simulations on interactions of mono- and dinuclear metallonucleases with DNA, J. Phys. Chem. B 2013, 117, 1197-1209.
[7] Yanyan Zhu, Yunxia Li, Wenjing Zhang, Qilin Zhao, Mingsheng Tang*, DFT study on reaction mechanisms of propylamine and dimethyl acetylene dicarboxylate with 1,3-dimethylalloxan, Comput. Theor. Chem. 2013, 1004, 47-55.
[8] Yang Wang, Donghui Wei*, Yanyan Zhu*, Pu Liu, Mingsheng Tang, A DFT study on the reaction mechanisms of isocyanide-based multicomponent synthesis of polysubstituted cyclopentenes, Comput. Theor. Chem. 2013, 1018, 85-90.
[9] Shijun Li, Donghui Wei*, Yanyan Zhu*, Mingsheng Tang, A DFT study on the mechanisms of three-component reaction between imidazoles, isocyanates and cyanophenylacetylene, Comput. Theor. Chem. 2013, 1017, 168-173.
[10] Wenjing Zhang, Yanyan Zhu*, Donghui Wei, Yunxia Li, Mingsheng Tang*, Theoretical investigations toward the [4+2] cycloaddition of ketenes with N?benzoyldiazenes catalyzed by N-heterocyclic carbenes: mechanism and enantioselectivity, J. Org. Chem. 2012, 77, 10729-10737.
[11] Wenjing Zhang, Yanyan Zhu*, Donghui Wei, Mingsheng Tang*, Mechanisms of the cascade synthesis of substituted 4-Amino-1,2,4-triazol-3-one from huisgen zwitterion and aldehyde hydrazone: a DFT study, J. Comput. Chem. 2012, 33, 715-722.
[12] Hongge Zhao, Yanyan Zhu*, Mingqiong Tong, Juan He, Chunmei Liu, Mingsheng Tang*, Density functional theory studies on the inclusion complexes of cyclic decapeptide with 1-phenyl-1-propanol enantiomers, J. Mol. Model 2012, 18, 851-858.
[13] Yanyan Zhu, Juan He, Qiuzhi Shi, Bing Yang, Mingsheng Tang*, Binding properties and conformational dynamics of reversible amidines with DNA from a theoretical view, Comput. Theor. Chem. 2011, 977, 188-194.
[14] Donghui Wei, YanyanZhu*, CongZhang, DongzhenSun, WenjingZhang, MingshengTang*, A DFT study on enantioselective synthesis of aza-β-lactams via NHC-catalyzed [2+2] cycloaddition of ketenes with diazene dicarboxylates, J. Mol. Catal. A: Chemical 2011, 334, 108-115.[15] Yifan Jin, Yanyan Zhu*, Mingsheng Tang*, Theoretical analysis on alkaline hydrolysis mechanisms of N-(2-methoxyphenyl) benzamide, Comput. Theor. Chem. 2011, 963, 268-272.[16] Wenjing Zhang, Yanyan Zhu*, Donghui Wei, Cong Zhang, Dongzhen Sun, Mingsheng Tang*, Direct esterification of p-nitrobenzoic acid with n-butanol using diethyl chlorophosphate in pyridine: a DFT study, Comput. Theor. Chem. 2011, 963, 13-17.[17] Donghui Wei, Wenjing Zhang, Yanyan Zhu*, Mingsheng Tang*, A DFT study on the reaction mechanisms of ketene-ketone [2+2+2] cycloaddition to form 3-aryglutaric anhydrides under a Lewis acid catalysis: What is the role of BF3?, J. Mol. Catal. A: Chemical 2010, 326, 41-47.
[18] Cong Zhang, Yanyan Zhu*, Donghui Wei, Dongzhen Sun, Wenjing Zhang, Mingsheng Tang*, Theoretical study on the reaction mechanism between 6-Benzyl-6-azabicyclo [2.2.1]hept-2-ene and benzoyl isocyanate to urea and isourea, J. Phys. Chem. A 2010, 114, 2913-2919.
[19] Dongzhen Sun, Yanyan Zhu*, Donghui Wei, Cong Zhang, Wenjing Zhang, Mingsheng Tang*, Insight into the multicomponent reaction mechanisms of prop-2-en-1-amine and ethyl propiolate with alloxan derivative: a density functional theory study, Chem. Phys. Lett. 2010, 495, 33-39.[20] Yanyan Zhu, Yan Wang*, Guangju Chen*, Differences in conformational dynamics of [Pt3(HPTAB)]6+–DNA adducts with various cross-linking modes, Nucleic Acids Res. 2009, 37, 5930-5942.[21] Yanyan Zhu, Yan Wang*, Guangju Chen*, Molecular dynamics simulations on binding models of Dervan-type polyamide + Cu(II) nuclease ligands to DNA, J. Phys. Chem. B, 2009, 113, 839-848.
[22] Yanyan Zhu, Yan Wang*, Guangju Chen*, Chang-Guo Zhan, A three-point method for evaluations of AMBER force field parameters: an application to copper-based artificial nucleases, Theor. Chem. Account 2009, 122, 167-178.
[23] Yanyan Zhu, Zhanfen Chen, Zijian Guo, Yan Wang*, Guangju Chen*, Systematic characterization on electronic structures and spectra for a series of complexes, M(IDB)Cl2 (M = Mn, Fe, Co, Ni, Cu and Zn): a theoretical study, J. Mol. Model 2009, 15, 469-479.
[24] Yanyan Zhu, Yanwei Su, Yao Qi, Hongwei Tan, Yan Wang, Guangju Chen, Molecular docking studies on the metallonucleases and polyamides with double-strand DNA molecules, Chem. J. Chinese Univ. 2009, 30, 781-785.
[25] Yanyan Zhu, Yanwei Su, Xichen Li, Yan Wang*, Guangju Chen*, Evaluation of AMBER force field parameters for copper(II) with pyridylmethyl- amine and benzimidazolylmethyl- amine ligands: a quantum chemical study, Chem. Phys. Lett. 2008, 455, 354-360.
[26] Yanyan Zhu, Mingsheng Tang*, Xiaoyu Shi, Yufen Zhao, Quantum chemical study of cyclic dipeptides, Int. J. Quantum Chem. 2007, 107, 745-753.