主要研究方向

1.          生物大分子体系的多尺度模拟

2.          材料基因工程中的高通量计算技术

3.          生物医用材料的多尺度模拟

主要工作业绩

入职后承担基金情况:

1.“纤维素酶催化纤维素水解反应的理论研究”，国家自然科学基金，19万，No.20803048,2009.1-2011.12

2.“绿色荧光蛋白光异构机理的QM/MM研究”，国家自然科学基金，33万，No. 21073125，2011-2013.12

3.“新型青霉素水解酶NDM-1的分子模拟和核磁共振研究”，国家自然科学基金，60万，No.31170675,2012.1-2015.12

4.“纤维素酶的持续性催化机理理论研究”，国家自然科学基金，80万，No.21473117,2015.1-2018.12

5.“钙磷基生物陶瓷材料识别蛋白分子的理论研究”，国家自然科学基金，66万（直接经费），No.21973064，2019.1-2023.12

6.“骨/软骨诱导性材料的高通量计算模型、方法和软件开发”，国家重点研发计划“基于材料基因工程的组织诱导性骨和软骨修复材料研制”课题一，400万，No. 2016YFB0700801，2016.7-2021.6

7.教育部新世纪优秀人才支持计划，2010年度，50万，No. NCET-10-0606，2011.1-2013.12

8.“TNT与硝基还原酶分子反应机制的理论研究”，九院合作基金，9.8万，2016.1-2016.12

9. 广东省重点领域研发计划（材料基因工程）“高通量计算和数据融合的新材料设计平台”，子课题，85万，No.2019B010940001，2019.1-2021.12

10.竞博JBO官网优秀青年基金

11.竞博JBO官网启动基金

主要工作业绩：

在2004年之前，主要关注的研究对象为3到4个原子的分子体系，研究它们的电子基态和激发态的势能面，振转光谱以及光致离解的化学动力学。我们提出了一种改进的用于分子光谱递推计算的方法，我们改进了Lanczos递推方法(modified single Lanczos propagation)用于计算分子的吸收和发射光谱。

2004年之后，我的研究兴趣转为应用和发展混合量子力学和分子力学方法(QM/MM)和分子动力学模拟方法研究生物酶体系催化反应的过程和机理。围绕着酶催化反应机理，从2004年之后我们重点讨论了几类重要的酶体系以期获得规律性的认识，从而为药物设计、生物能源转化等应用提供理论参考。

近年来，我们致力于研究基于材料基因工程的材料高通量计算技术，以生物医用材料为研究对象，通过自主研发的高通量计算平台，结合机器学习和人工智能技术重点研究了材料的自动建模、筛选技术以及生物材料-生物分子相互作用等。目前已取得了相关软件著作权登记3项。

代表性成果 (获奖成果、专著、论文、专利)

1. Ruihan Wang and Dingguo Xu*,   Molecular Dynamics Investigations of Oligosaccharides Recognized by Family 16   and 22 Carbohydrate Binding Modules, Phys. Chem. Chem. Phys.,   accepted for publication, 2019

2. Xiaoqin Wang, Zhi-Min Li, Qingyue Li,   Mingsong Shi, Lingling Bao, Dingguo Xu and Zhimin Li, Purification and   Biochemical Characterizaiton of FrsA Protein from Vibrio vulnificus as an   Esterase, PLOS One, 2019, e0215084

3. Cuifang Hu, Zhiyu Xue, Xin Wang* and Dingguo   Xu*, Molecular Dynamics Exploration of the Amorphous Surface Structure   and Properties of the Biomimetic β-Tricalcium Phosphate, Appl.   Surf. Sci., 2019, 484, 72-82.

4. Haojie Gu, Zhiyu Xue, Menghao Wang,   Mingli Yang, Kefeng Wang* and Dingguo Xu*, The Effect of Hydroxyapatite Surface on BMP-2 Biological   Properties by Docking and Molecular Simulation Approach, J. Phys. Chem.   B, 2019, 123, 3372–3382.

5. Mingsong Shi and Dingguo Xu*,   Molecular Dynamics Exploration of Tweezer-Binding Sites of 14-3-3s Protein:   Implication for the Inhibition Mechanism, Front. Chem. 2019, 7,   237.

6. Zhilin Yang, Tong Wei, Hui Huang, Hong   Yang, Yang Zhou* and Dingguo Xu*, Computational Simulations Guide the   Selection of Mutation Points for Old Yellow Enzymes Family to Control the   Degradation Pathway of 2,4,6-Trinitrotoluene, Phys. Chem. Chem. Phys.,   2019, 21,11589-11598.

7. Zhiyu Xue, Mingli Yang and Dingguo   Xu*, Nucleation of Biomimetic Hydroxyapaptite Nanoparticles on the   surface of Type-I Collagen: Molecular Dyanmics Investigations, J. Phys.   Chem. C, 2019, 123, 2533-2543

8. Mingsong Shi, Dingguo Xu* and Jun   Zeng*, GPU Accelerated Quantum Virtual Screening: Application for natural   inhibitors of New Dehli Metalloprotein (NDM-1), Front. Chem.,   2018, 6, 564.

9. Qingyu Liu, Xuehua Dong, Guohong Zou, Dingguo   Xu* and Zhien Lin*, An inorganic-organic hybrid solid with B₅O₇(OH)₃   clusters bridged and decorated by zinc-amine complexes, Inorg. Chem. Comm.,   2018, 96, 97-100.

10. Feiyun Jia, Changzhen Yin, Zeng Yang,   Sun Rui, Yi-Cen Ge, Dingguo Xu, Hua Chen, Chunchun Zhang* and Haiyan   Fu*, Mechanism of Direct C−H Arylation of Pyridine   via a Transient Activator Strategy: A Combined Computational and Experimental   Study, J. Org. Chem., 2018,83, 10389-10397.

11. Xia Mu and Dingguo Xu*, Molecular   Dynamics Investigations of the Substrate Binding of Leucotriene A4 Hydrolase:   Implication for the Catalytic Mechanism, J. Phys. Chem. B,   2018, 128, 7253-7263.

12. Jing Xiong, Chunchun Zhang* and Dingguo   Xu*, Catalytic Mechanism of NanC from Streptococcus pneumoniae:   From Covalent Intermediate to Product, J. Mol. Model., 2018,   24, 297

13. Junxian Chen, Qingyu Liu, Hao Li,   Zhigang Zhao, Zhiyun Lu, Yan Huang* and Dingguo Xu*, In Silico and Experimental   Investigations of D-A-D’ Structural Molecules as Donor Materials   in Organic Solar Cell, Front. Chem., 2018, 6, 200.

14. Xuehua Dong, Ling Huang, Qingyu Liu,   Hongmei Zeng, Zhien Lin, Dingguo Xu and Guohong Zou*, Perfect Balance   Harmony in Ba₂NO₃(OH)₃: A Beryllium-Free   Nitrate as UV Nonlinear Optical Material, Chem. Comm., 2018,   54, 5792-5795.

15. Qing Xie, Zhiyu Xue, Haojie Gu, Cuifang   Hu, Mingli Yang, Xin Wang* and Dingguo Xu*, Molecular Exploration of   Ordered-to-Disordered Surface Structure of Biomematic Hydroxyapatite   Nanoparticle, J. Phys. Chem. C, 2018, 122, 6691-6703.

16. Zhilin Yang, Junxian Chen, Yang Zhou*,   Hui Huang, Dingguo Xu*, and Chaoyang Zhang, Understanding Hydrogen   Transfer Mechanism for the Biodegradation of 2,4,6-Trinitrotoluene Catalyzed   by Pentaerythritol Tetranitrate Reductase: Molecular Dynamics Simulation, Phys.   Chem. Chem. Phys. 2018, 20, 12157-12165.

17. Dehui Chen, Yeshuang Zhong, Chunchun   Zhang, Dingguo Xu* and Zhien Lin*, Dual-ligand approach for the   solvent-free synthesis of indium-based coordination polymers, Inorg. Chem.   Comm. 2018, 92,74-77.

18. Wang Pan, Lijun Mao, Mingsong Shi,   Yonghong Fu, Weng Feng, Youzhou He, Dingguo Xu* and Lihua Yuan*, Cytochrome   cycle[6]arimide complex as supramolecular catalysts in methanol, New J.   Chem., 2018, 42, 3857-3866.

19. Penghui Li, Chunchun Zhang and Dingguo   Xu*, Molecular Dynamics Investigations of Cello-oligosaccharide Recognition   by the Multidomain Endoglucanase Cel9G from Clostridium cellulovorans, Phys.   Chem. Chem. Phys., 2018, 20, 5235- 5245.

20. Wei Wang, Huajun Yang, Min Luo, Yeshuang   Zhong, Dingguo Xu, Tao Wu* and Zhien Lin*, A 36-Membered Ring Metal Chalcogenide with a Very Low   Framework Density, Inorg. Chem., 2017, 56, 14730−14733

21. Yeshuang Zhong, Wei Zhang, Daichuan Ma, Dingguo   Xu* and Zhien Lin*, A three-dimensional lead borate with a fluorite net   constructed from different cluster building units, Inorg. Chem. Comm.,   2017, 86, 108-111.

22. Yeshuang Zhong, Cheng Chen, Chunchun   Zhang, Dingguo Xu* and Zhien Lin*, Multipole functions of amines in   the synthesis of anionic, cationic, and neutral indium oxalates, Inorg.   Chem. Comm., 2017, 84, 186-189.

23. Qingyu Liu, Fang Zuo, Zhigang Zhao,   Junxian Chen* and Dingguo Xu*, Molecular Dynamics Investigations of An   Indicator Displacement Assay Mechanism in Liquid Crystal Sensor, Phys. Chem.   Chem. Phys., 2017, 19(35) 23924-23933 [HOT ARTICLE]

24. Jing Xiong and Dingguo Xu*, Insights   into the Catalytic Mechanism of Unsaturated Glucuronyl Hydrolase of Bacillus   sp. GL1, J. Phys. Chem. B, 2017, 121, 931-941.

25. Xia Mu, Chunchun Zhang, and Dingguo Xu*,   Qutuamn Mechanical and Molecular Mechanical Study of the Catalytic Activity   of N-Domain of Angiontensin Converting Enzyme, J. Mol. Model. 2016,   22, 132.

26. Hong Wu, Dingguo Xu*, Mingli   Yang* and Xindong Zhang, Surface Structure of Hydroxyapatite from Simulated Annealing   Molecular Dynamics Simulations, Langmuir, 2016, 32, 4643-4652

27. Kangcai Wang, Yixuan Bian, Jing Li, Dingguo   Xu* and Zhien Lin*, Amine-Ligated Approach for the Synthesis of   Extra-Large-Pore Zinc Phosphites with qtz-h and bnn Topologies, Inorg. Chem.,   2016, 55, 3727-3729

28. Qinfei Huang, Liangwei Jiang, Wenting   Liang, Jianchang Gui, Dingguo Xu, Wanhua Wu, Yoshito Nakai, Masaki Nishijima,   Gaku Fukuhara, Tadashi Mori, Yoshihisa Inoue, Cheng Yang, Inherently Chiral   Azonia[6]helicene-Modified beta-Cyclodextrin: Synthesis, Characterization,   and Chirality Sensing of Underivatized Amino Acids in Water, J. Org.   Chem., 2016, 81, 3430-3434

29. Fengxue Li, Min Zheng, Dingguo Xu*,   Functional Role of R462 in the degradation of hyaluronan catalyzed by   hyaluronate lyase from Streptococcus pneumoniae, J. Mol. Model.,   2015, 21, 196.

30. Kangcai Wang, Na Yang, Dingguo Xu*,   Daibing Luo and Zhien Lin*, New open-framework beryllium phosphates with hcb,   sql, and bnn topologies, Inorg. Chem. Comm., 2015, 58, 95-98

31. Yuyu Fang, Xiangyang Yuan, Lei Wu,   Zhiyong Peng, Wen Feng, Ning Liu, Dingguo Xu, Shoujian Li, Arijit   Sengupta, Prasanta K.Mohapatra, and Lihua Yuan, Chem. Comm. 2015,   51, 4263-4266.

32. Mingsong Shi, Chunchun Zhang*, Yani Xie   and Dingguo Xu*, Stereoselective Recognition Mechanism of b-Cyclodextrion   complex with Ketoprofen: Molecular Dynamics Study, Theo. Chem. Acc.,   2014, 133, 1556.

33. Youzhou He, Min Xu, Rongzhao Gao,   Xiaowei Li, Fengxue Li, Xuedan Wu, Dingguo Xu,* Huaqiang Zeng, and Lihua   Yuan*, Two-Component Supramolecular Gels Derived from Amphiphilic Shape-persistent   Cyclo[6]aramide for Specific Recognition of Native Arginine, Angew.   Chem. Int. Ed. 2014, 53, 11834-11839.

34. Kangcai Wang, Daibing Luo, Dingguo Xu*, Furong Guo, Lin Liu and Zhien Lin*, New   open-framework cobalt sulfate-oxalates based on molecular and chain-like   building block, Dalton Transactions, 2014, 43, 13476-13479.

35. Kangcai Wang, Daibing Luo, Dingguo Xu*,   Lin Liu, and Zhien Lin*, New Open-Framework Beryllium Phosphates with   (3,4)-Connected Networks, Eur. J. Inorg. Chem., 2014, 12, 2025-2028.

36. Tingzhi Liu, Daibing Luo, Dingguo Xu*,   Kangcai Wang, and Zhien Lin*, Effect of ligand isomerism on the formation of   magnesium-based coordination networks, Inorg. Chem. Comm., 2014, 48,   136-139.

37. Dingguo Xu,*   Qiang Cui and Hua Guo,* Quantum Mechanical/Molecular Mechanical Studies of   Zinc Hydrolases, Int. Rev. Phys. Chem. 2014, 33(1), 1-41.

38. Ling Dang, Libo Liang, Cheng Qian,   Meiqin Fu, Tongmei Ma,* Dingguo Xu,* Huanfeng Jiang, and Wei Zeng,*   Cu(OAc)2-Promoted Cascade Carboamination/Oxidative Cyclization of C-Acylimines   with Alkenes, J. Org. Chem. 2014, 79 (2), 769-776.

39. Kangcai Wang, Yu Wang, Dingguo Xu*,   Daibing Luo and Zhien Lin*, New Lanthanide Sulfate-Oxalate Hybrid Solids   Containing Different Inorganic Building Blocks, Inorg. Chem. Comm., 2013, 36,   146-149.

40. Jingli Liu, Min Zheng, Chunchun Zhang*   and Dingguo Xu*, “Amide Resonance” in   the Catalysis of 1, 2-a-L-Fucosidase from Bifidobacterium bifidum, J.   Phys. Chem. B, 2013, 117 (35) 10080-10092.

41. Min Zheng, Dingguo Xu*, New Delhi   Metallo-b-Lactamase I: Substrate Binding and Catalytic Mechanism, J. Phys.   Chem. B, 2013, 117, 11596-11607

42. Min Zheng, Dingguo Xu*, Catalytic   Mechansim of Hyaluronate Lyase from Spectrococcus pneumonia: Quantum   Mechanical/Molecular Mechanical and Density Functional Theory Studies, J.   Phys. Chem. B, 2013, 117 (35) 10161-10172

43. Chunchun Zhang, Shanshan Wu and Dingguo   Xu*, Catalytic Mechanism of Angiotensin Converting Enzyme and Effects of   the Choloride Ion, J. Phys. Chem. B, 2013, 117 (22), 6635–6645.

44. Tingzhi Liu, Daibing Luo, Dingguo Xu*,   Hongmei Zeng, Zhien Lin*，Solvent induced structural variation in   magnesium carboxylate frameworks, Inorg. Chem. Comm., 2013, 29,   110-113

45. Tingzhi Liu, Daibing Luo, Dingguo Xu,*   Hongmei Zeng and Zhien Lin* ，An open-framework rutile-type magnesium   isonicotinate and its structural analogue with an anatase topology, Dalton   Transactions, 2013, 42, 368-371

46. Min Zheng, Hongling Zhang, and Dingguo   Xu*, Initial Events in the Degradation of Hyaluronan Catalyzed by Hyaluronate   Lyase from Spectrococcus pneumonia: QM/MM Simulation, J. Phys.   Chem. B, 2012, 116, 11166-11172.

47. Jingli Liu, Chunchun Zhang, Dingguo Xu*,   QM/MM study of catalytic mechanism of Xylanase Cex from Cellulomonas fimi,   J. Mol. Graph. Model., 2012, 137, 67-76

48. Ruyin Cao, Yongdong Jin, and Dingguo Xu*,   Recognition of Cello-Oligosaccharides by CBM17 from Clostridium cellulovorans:   molecular dynamics simulation, J. Phys. Chem. B, 2012, 116,   6087-6096

49. Jianyi Ma, Dingguo Xu, Hua Guo,   Vivian Tyan and Micheal E. Kellman, Isotope effect in normal-to-local   transition of acetylene bending modes, J. Chem. Phys. 2012,   136, 014304

50. Pei W. Thomas, Min Zheng, Shanshan Wu,   Hua Guo, Dali Liu, Dingguo Xu,* and Walter Fast*, Characterization of   Purified New Delhi Metallo-β-lactamase-1, Biochemistry,   2011, 50 (46), 10102–10113

51. Shanshan Wu, Chunchun Zhang, Ruyin   Cao, Dingguo Xu* and Hua Guo, pH-Dependent Reactivity for   Glycyl-l-tyrosine in Carboxypeptidase-A-Catalyzed Hydrolysis, J. Phys.   Chem. B 2011, 115 (34), 10360–10367

52. Xuemei Wang, Shanshan Wu, Dingguo Xu*,   Daiqian Xie and Hua Guo, Inhibitor and Substrate Binding by Angiotensin-converting   Enzyme: Quantum Mechanical/Molecular Mechanical Molecular Dynamics Studies, J.   Chem. Inf. Model. 2011, 51, 1074-1082.

53. Christopher R. Smith, Gregory K. Smith,   Zhenxiao Yang, Dingguo   Xu and Hua Guo*, Quantum mechanical/molecular mechanical study of   anthrax lethal factor catatalysis, Theo. Chem. Acc. 2011, 128,   83-90

54. Shanshan Wu, Dingguo   Xu* and Hua Guo*, QM/MM studies of mono-zinc beta-lactamase CphA suggest   that the crystal structure of an enzyme-intermediate complex represents a   minor pathway, J. Am. Chem. Soc. 2010, 132, 17986-17988

55. Shanshan Wu, Chunchun Zhang, Dingguo Xu*   and Hua Guo*, Catalysis of Carboxypeptidase A: Promoted Water versus   Nucleophilic Pathways, J. Phys. Chem. B, 2010, 114(28), 9259-9267

56. Jingli Liu, Xuemei Wang and Dingguo   Xu*, QM/MM study on the catalytic mechanism of cellulose hydrolysis   catalyzed by cellulase Cel5A from Acidothermus cellulolyticus, J.   Phys. Chem. B, 2010,114(3),1462-1470.

57. Gregory K. Smith, Zhihong Ke, Alvan C. Hengge, Dingguo   Xu, Daiqian   Xie,and Hua Guo, Active-site   dynamics of SpvC virulence factor from Salmonella Typhimurium and density   functional theory study of phosphothreonine lyase catalysis, J. Phys.   Chem. B, 2009, 113(46), 15327-15333

58. Dingguo Xu*,   Hua Guo, Quantum mechanical/molecular mechanical and density functional   theory studies of a prototypical zinc peptidase (carboxypeptidase A) suggest   a general acid-general base mechanism, J. Am. Chem. Soc. 2009, 131(28), 9780–9788

59. 徐定国*，鄢国森，L1 b-Lactamase催化反应机理研究，高等学校化学学报，2008,   29(12),2453-2456

60. Ling Li, Zhimin Li, Canhui Wang, Dingguo   Xu, P. S. Mariano, Hua Guo, and D. Dunaway-Mariano, The electrostatic   driving force for covalent catalysis in L-arginine deiminase: A combined   experimental and theoretical study, Biochem., 2008, 47(16), 4721–4732

61. Linsen Pei, Jie Zhang, Wei Kong, Dingguo   Xu, Hua Guo, Polarization spectroscopy of aluminum phthalocyanine   hydroxide embedded in superfluid helium droplets, Chem. Phys. Lett., 2008, 462(4-6),173–177

62. Sulan Zhou, Daiqian Xie, Dingguo Xu,   Hua Guo, Robert W. Field, Theoretical Emission Spectra of HNC(A¹A”) on   a New Ab Initio Potential Energy Surface. Chem. Phys. Lett., 2008,   455(4-6),145–150

63. Dingguo   Xu, Hua Guo, Ab initio QM/MM Studies of the Phosphoryl Transfer   Reaction Catalyzed PEP Mutase Suggest a Dissociative Metaphosphate Transition   State. J. Phys. Chem. B, 2008, 112(13), 4102-4108.

64. Dingguo   Xu, Hua Guo and Qiang Cui, Deactivation of Penicillin by Dizinc b-Lactamase:   Mechanistic Insights from QM/MM and DFT Studies. J. Am. Chem. Soc.,   2007, 129(35), 10814-10822

65. Dingguo   Xu, Hua Guo and Qiang Cui, Antibiotic Binding to Dizinc b-Lactamase   L1 from Stenotrophomonas maltophilia: SCC-DFTB/CHARMM and DFT studies, J.   Phys. Chem. A, 2007, 111(26), 5630-5636.

66. Canhui   Wang, Dingguo Xu, Lidong Zhang, Daiqian Xie and Hua Guo, Molecular Dynamics   Functional Studies of Substrate Binding and Catalysis of Arginine Deiminase. J.   Phys. Chem. B, 2007, 111(12), 3267-3273.

67. Lidong   Zhang, Daiqian Xie, Dingguo Xu and Hua Guo, Supermolecule density functional calculations suggest a key role   for solvent in alkaline hydrolysis of p-nitrophenyl phosphate. Chem.   Comm., 2007, 16, 1638-1640.

68. Demian   Riccardi, Patricia Schaefer, Yang Yang, Haibo Yu, Nilanjan Ghosh, Xavier Prat-Resina,   Peter König, Guohui Li, Dingguo Xu, Hua Guo, Marcus Elstner, and Qiang   Cui, (feature article) Development of Effective Quantum Mechanical/Molecular   Mechanical (QM/MM) Methods for Complex Biological Processes, J. Phys.   Chem. B, 2006, 110(13), 6458-6469.

69. Dingguo   Xu, Daiqian Xie, and Hua Guo, Catalytic Mechanism of Class B2   Metallo-b-Lactamase, J. Biol. Chem., 2006, 281(13), 8740-8747.

70. Lidong   Zhang, Daiqian Xie, Dingguo Xu and Hua Guo, Reactivity of Metaphosphate   and Thiometaphosphate in water: a DFT study, J. Phys. Chem. A,   2005, 109(49), 11295-11303.

71. Jingbo   Wu, Dingguo Xu, Xuefeng Lu, Canhui Wang, Hua Guo and Debra Dunaway-Mariano,   Contributions of Long-Range Electrostatic Interactions to 4-Chlorobenzoyl-CoA   Dehalogenase Catalysis: A Combined Theoretical and Experimental Study, Biochem.,   2006 45(1), 102-112.

72. Dingguo   Xu, Yanzi Zhou, Daiqian Xie, and Hua Guo, QM/MM and density   functional theory studies of monozinc CphA-Lactamase from A. hydropila   and its binding with biapenem, J. Med. Chem.,2005,   48(21), 6679-6689.

73. Dingguo   Xu, Hua Guo, Electrostatic Influence of Active-site Waters on   the Nucleophilic Aromatic Substitution Catalyzed by 4-Chlorobenoyl-CoA   Dehalogenase: a QM/MM Simulation, FEBS Lett., 2005, 579(20),   4249-4253.

74. Jian   Wang, Hao Li, Yujiang Mei, Bihshow Lou, Dingguo Xu, Daiqian   Xie, Hua Guo and Wei Wang, Direct,   Facile Aldehyde and Ketone a-Selenenylation Reactions Promoted by L-Prolinamide and   Pyrrolidine Sulfonamide Organocatalysts, J. Org. Chem., 2005, 70(14), 5678-5687.

75. Dingguo   Xu, Hua Guo, Yun Liu and Darrin York, Theoretical Studies of   Dissociative Phosphoryl Transfer in Interconversion of Phosphoenolpyruvate to   Phosphonopyruvate: Solvent and Thio Effects, J. Phys. Chem. B,   2005, 109(28), 13827-13834.

76. Daiqian   Xie, Yanzi Zhou, Dingguo Xu, and Hua Guo, Solvent Effect on   Concertedness of Transition State for Hydrolysis of p-Nitrophenyl   Acetate, Org. Lett., 2005, 7(11), 2093-2095

77. Daiqian   Xie, Dingguo Xu, Lidong Zhang and Hua Guo, Theoretical Study of General   Base-catalyzed Hydrolysis of Aryl-esters and Implications for Enzymatic   Reaction, J. Phys. Chem. B, 2005, 109(11), 5259-5266.

78. Dingguo   Xu, Yanshen Wei, Jingbo Wu, Debra Dunaway-Mariano, Hua Guo, Jiali   Gao and Qiang Cui, QM/MM Studies of Enzyme Catalyzed Dechlorination of   4-Chlorobenzoyl-CoA and Their Implications to Kinetic Model, J. Am.   Chem. Soc., 2004, 126(42), 13649-13658.

79. Lihua   Yuan, Wen Feng, Kazuhiro Yamato, Adam Sanford, Dingguo Xu, Hua Guo   and Bing Gong, Highly Efficient, One Step Macrocyclizations Assisted by Backbone-Preorganization,   J. Am. Chem. Soc., 2004, 126(36), 11120- 11121.

80. Dingguo   Xu, Hua Guo, Jiali Gao, and Qiang Cui, A QM/MM study of   Nucleophilic Aromatic Substitution Reaction Catalyzed by 4-Chlorobenzoyl-CoA   Dehalogenase, Chem. Comm., 2004(7) 892-893.

81. Dingguo   Xu, Hua Guo, Shengli Zou and J. M. Bowman, A Scaled Ab Initio   Potential Energy Surface for Acetylene and Vinylidene, Chem. Phys. Lett.,   2003, 377(5-6), 582-588.

82. Dingguo   Xu, Daiqian Xie, Hua Guo, Theoretical Studies   of  Resonance   Emission Spectra of HCN/DCN Using Single Lanczos Propagation Method, J. Theo. Comput. Chem.,   2003, 2(4), 639-648.

83. Dingguo   Xu, Rongqing Chen, Daiqian Xie, Hua Guo, Calculation of Resonance   Emission Spectra Using a Single Lanczos Propagation Method, ABSTRACTS OF   PAPERS OF THE AMERICAN CHEMICAL SOCIETY 225 2003, pt.2, p.U435-U435

84. Dingguo   Xu, Ronqing Chen, Hua Guo, Probing Highly Excited Vibrational   Eigenfunctions Using a Modified Lanczos Propagation Method: Application to   Acetylene (HCCH), J. Chem. Phys., 2003, 118(16), 7273-7282.

85. Dingguo   Xu, Guohui Li, Daiqian Xie, Hua Guo, Full Dimensional Quantum   Calculations of Vibrational Energy Levels of Acetylene (HCCH) up to 13000 cm^-1,   Chem. Phys. Lett.,2002, 365(5-6), 480-486.

86. Dingguo   Xu, Daiqian Xie, Hua Guo, Predissociation of HCN/DCN in Two   Lowest-lying Singlet Excited States: Effect of Fermi Resonances on Spectra   and Dynamics, J. Phys. Chem. A, 2002, 106(43), 10174-10183.

87. Dingguo   Xu, Daiqian Xie, Hua Guo, Theoretical Study of Predissociation   Dynamics of HCN/DCN in Their First Absorption Bands, J. Chem. Phys.,   2002, 116(24), 10626- 10635.

88. Dingguo   Xu, Daiqian Xie, Hua Guo, A New Ab Initio Potential Energy Surface   of HCN(1¹A'') and the Predissociative Resonances of HCN and DCN, Chem.   Phys. Lett., 2001, 345(5-6), 517-524.

89. Daiqian   Xie, Yuhui Lu, Dingguo Xu, Guosen Yan, Theoretical Studies on the Potential   Energy Surface and Rovibrational States for the Electronic Ground State of   Carbonyl Sulfide, Chem. Phys., 2001, 270(3), 415-428.

90. Dingguo   Xu, Yuhui Lu, Daiqian Xie, Guosen Yan, Theoretical Studies on the   Potential Energy Surface and Rovibrational States for the Electronic Ground   State of SO₂ , Chem. J. Chin. Univ., 2000, 21(12),   1884-1887.

91. Ying   Xue, Dingguo Xu, Daiqian Xie, Guosen Yan, Density Functional Theory   Studies on Tautomeric Stability and Infrared Spectra of 2-Chloroadenine, Spectrochimica   Acta A, 2000, 56(10), 1929-1938.

92. Ying   Xue, Dingguo Xu, Daiqian Xie, Guosen Yan, Density Functional Theory   Studies on Molecular Structure and IR Spectra of Guanine - A Scaled Quantum Mechanical   Force Field Approach, Chem. J. Chin. Univ., 2000, 21(8), 1293-1298.