简历：
学习经历：
1994.9-1998.6 澳门新莆京游戏大厅 化学系 获理学学士学位
1998.9-2003.6 澳门新莆京游戏大厅 澳门新莆京游戏大厅 获理学博士学位
工作经历：
2001.8-2003.3 新墨西哥大学化学系，研究助理
2003.8-2008.4 新墨西哥大学化学与化学生物系，博士后 （合作导师：郭华教授）
2008.5-现在 澳门新莆京游戏大厅 澳门新莆京游戏大厅 教授
学术兼职
中国化学会高级会员
主要研究方向 ：
复杂体系的多尺度计算模拟（即利用计算机的强大计算能力，构建相应的理论体系，用于化学过程以及与之相关的生命过程、材料功能以及其他领域的研究中。）具体的研究兴趣包括
1. 分子间相互作用的理论模拟：蛋白分子-小分子相互作用机制；超分子体系主客体相互作用机制；材料表面-蛋白分子相互作用机理
2. 化学反应机理的理论研究：酶催化反应动力学；有机化学反应机理；表面催化反应机理
3. 材料体系的智能计算和设计：人工智能辅助材料高通量筛选；融合数据挖掘和机器学习的材料智能设计；材料体系的机器学习势开发和微观动力学模拟
4. 新材料研发的高通量计算平台开发
主要工作业绩
“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，20803048，2009-2011，19万
“绿色荧光蛋白光异构机理的QM/MM研究 ”， 国家自然科学基金，21073125，2011-2013，33万
“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，31170675, 2012-2015，60万
“含锌水解酶的催化反应机理的理论研究”， 教育部留学回国人员启动经费，20091001-9-7, 2009-2011, 3万
教育部新世纪优秀人才支持计划，NCET-10-0606, 2011-2013, 50万
“纤维素酶的持续性催化机理理论研究”，国家自然科学基金，21473117， 2015-2018，80万
2016年国家重点研发计划“基于材料基因工程的组织诱导性骨和软骨修复材料研制”之课题一“骨/软骨诱导性材料的高通量计算模型、方法和软件开发”，课题负责人，2016-2021， 400万。
“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，21970364, 2020-2023，66万
“基于材料基因工程的特种聚酰胺逆向设计与算法开发”，科技部国家重点研发项目子课题，2023-2026，59.83万。
“高通量计算与数据融合的新材料设计平台”，广东省重点领域研发计划项目子课题，2019-2021，86.5万。
“磷酸钙的生物矿化机制多尺度理论模拟研究”，国家自然科学基金，22473080，2025-2028，50万。
“钩藤碱治疗阿尔兹海默症机制及核医学诊断研究”，核技术医学转化重点实验开发课题，2023HYX010, 2024-2026, 10万。
四川省自然科学基金重点项目子课题，2022-2024， 20万。
主要奖励和荣誉
2009年展虹奖一等奖
2010年教育部新世纪优秀人才
四川省学术与技术带头人后备人选
2012年澳门新莆京游戏大厅创先争优优秀共产党员
学术报告
1. 2024年 武汉 理论和高性能计算化学国际会议 邀请报告
报告题目：羟基磷灰石的第一性原理、分子动力学及机器学习研究
2. 2024年 华中科技大学邀请报告
报告题目：生物材料基因工程的高通量计算的挑战和思考
3. 2024年 重庆沃肯新材料科技股份有限公司 邀请报告
报告题目：材料高通量计算的挑战和思考
4. 2023年 青岛 中国化学会第33届年会 邀请报告
报告题目：胶原诱导磷酸钙聚集成核动力学模拟研究
5. 2023年 杭州 第六届材料基因工程高层论坛 邀请报告
报告题目：基于材料基因工程的骨诱导修复材料研究
6. 2023年 成都 国际分子模拟与人工智能应用学术会议 邀请报告
报告题目：高通量计算和深度学习在多孔材料气体吸附中的应用
代表性成果 （获奖成果、专著、论文、专利）
1.Zekun Jing, Yakun Guo, Qi Wang, Xinrong Yan, Guozong Yue, Zhengdong Li, Ruixuan Qin, Changyin Zhong, Hanwen Liu, Mingzhen Li, Dingguo Xu*, Yunxi Yao*, and Maobing Shuai*, Ambient Hydrogenation of Solid Aromatics Enabled by a High Entropy Alloy Nanocatalyst, submitted to Nat. Commun., 2024, 15, 5806.
2.Xuemei Wen, Jing Wang, Zhizhuan Zhang, Xiangyu Han, Hongmei Zeng, Guohong Zou, Dingguo Xu* and Zhien Lin*, A Three-Dimensional Open-Framework Tin(II) Sulfate with Near-Unity Photoluminescence Quantum Yield, Inorg. Chem., 2024, 63, 8521-8525.
3.Yitong Wang, Xiangyu Huo, Shuangli Yue, Dingguo Xu*, Li Zhang, Xian Wang, and Mingli Yang*, Effect of incorporated amide blocks on the glass transition in polyesteramides, Mater. Today Commun., 2024, 39, 109062.
4.Jing Xiong and Dingguo Xu*, Decarboxylation Mechanism of iso-Orotate Decarboxylase Revisited, J. Chem. Theory Comput. 2024, 20 (10), 4218-4228.
5.Jing Wang, Xin Wang, Mingli Yang* and Dingguo Xu*, Selective Activation of Methane on Hydroxyapatite Surfaces: Insights from Machine Learning and Density Functional Theory, Nano Energy, 2024, 127, 109762.
6.Jian Feng, Xia Ran, Yan Wang, Song Zhan, Li Wang, Yeshuang Zhong, Dingguo Xu, Guangwei Feng, Zeqin Dai, Modulation of Surface Oxygen Vacancies on Bismuth-rich Bi5O7I Nanoparticles for Efficiently Boosting Photocatalytic Overall Water Splitting, Appl. Surf. Sci., 2024, 655, 159517
7.Qiao Zhang, Xin Wang Mingli Yang* and Dingguo Xu*, Effects of Void Defects on the Mechanical Properties of Biphasic Calcium Phosphate Nanoparticles: A Molecular Dynamics Investigation, J. Mech. Behav. Biomed. Mat., 2024, 151, 106385.
8.Meng Du, Xinrong Yan, Nanrong Zhao, Xin Wang and Dingguo Xu*, Self-Assembly of Rigid Amphiphilic Graft Cyclic-Brush Copolymers to Nanochannels Using Dissipative Particle Dynamics Simulation, Soft Matter, 2024, 20, 2321-2330.
9.Xinrong Yan, Jiwei Li, Ying Xue, Yibo Wu, Hao Zhang, Xin Wang* and Dingguo Xu*, Theoretical Study of the Mechanism of Cationic Polymerization of Isobutylene Catalyzed by EtAlCl2/t-BuCl with Bis(2-chloroethyl) Ether in Hexanes, Phys. Chem. Chem. Phys., 2024, 26, 6763 - 6773.
10.Yao Cai, Xia Mu, Guohui Li* and Dingguo Xu*, Quantum Mechanic/Molecular Mechanic Elucidation of Catalytic Mechanism of Leukotriene A4 Hydrolase as an Epoxidase, J. Phys. Chem. B, 2023, 127, 10338-10350.
11.Jiaxu Zhang, Jing Wang, Jie Li, Tushar Debnath, Rui Zhou, Zhiqiang Wang, Liuhong Xu, Xiang Wang, Chaochao Qin*, Dingguo Xu* Sirui Yang, Ming-De Li, Dong-Sheng Li, and Tao Wu*, Atomic-Level Insights into Maganese-Environment-Related Photophysical Properties of II-III-VI Quantum Dots Using Well-Defined Nanofragments, J. Phys. Chem. C, 2023, 127, 15951-15961.
12.Dingguo Xu*, Qiao Zhang, Xiangyu Huo, Yitong Wang and Mingli Yang*, Advances in data-assisted high-throughput computations for materials design, Materials Genome Engneering Advances, 2023, e11. https://doi.org/10.1002/mgea.11.
13.Xiaohua Liu, Ruihan Wang, Xin Wang* and Dingguo Xu*, High-Throughput Computational Screening and Machine Learning Model for Accelerated Metal–Organic Frameworks Discovery in Toluene Vapor Adsorption, J. Phys. Chem. C, 2023, 127 (23) 11268-11282.
14.Jing Wang, Xin Wang, Hua Zhu and Dingguo Xu*, Investigating the Hydroxyl Reorientation in Hydroxyapatite Using Machine Learning Potentials, J. Phys. Chem.C., 2023, 127 (23) 11369-11377.
15.Wei Wang, Dengjie Yan, Yao Cai, Dingguo Xu, Jianyi Ma, Qiangtao Wang*, General Charge Transfer Dipole Model for AMOEBA-Like Force Fields, J. Chem. Theor Comput., 2023, 19, 2518-2534.
16.Mingsong Shi, Yan Zhou, Haoche Wei, Xinyu Zhang, Meng Du, Yanting Zhou, Yuan Yin, Xinghui Li, Xinyi Tang, Liang Sun, Dingguo Xu* and Xiaoan Li*, Interactions between curcumin and human salt-induced kinase 3 elucidated from computational tools and experimental methods, Front. Pharmacol., 2023, 14, 1116098.
17.Bo Ma, Ruihan Wang, Baoquan Chen, Wenqiang Liu, Sen Zhou, Xue Li, Jinyuan Gong, Shiying Shang, Yaohao Li,* Dingguo Xu*, Zhongping Tan*, Insights into the Effect of Protein Glycosylation on Carbohydrate Substrate Binding, Int. J. Biol. Marcromol., 2023, 235,123833.
18.Ruihan Wang#, Yeshuang Zhong#, Xuehua Dong, Meng, Du, Haolun Yuan, Yurong Zou, Xin Wang, Zhien Lin* and Dingguo Xu*, Data Mining and Graph Network Deep Learning for Band Gap Prediction in Crystalline Borates, Inorg. Chem., 2023, 62, 4716-4726.
19.Dengxue Qin, Zhiyu Xue, Xin Wang, Ying Xue and Dingguo Xu*, Molecular Dynamics Exploration of Ion Association Mechanism of Apatite Controlled by a Nanogrooved Hydroxyapatite Surface, Appl. Surf. Sci., 2023, 617, 156580.
20.Yurong Zou, Ruihan Wang, Xin Wang and Dingguo Xu*, Interpretable Structural Graph Neural Networks Based on Designed Inter-graph Attention Mechanisms for Predicting Protein-Ligand Interactions, J. Phys. Chem. B, 2023, 127, 899-911.
21.Penghui Li, Xin Wang, Chunchun Zhang* and Dingguo Xu*, Metadynamics Simulation for the Processive Binding Mechanism of Endoglucanase Cel9G from Clostridium cellulovorans, Phys. Chem. Chem. Phys., 2023, 25, 646-657.
22.Ruihan Wang, Qiang Gao, Yeshuang Zhong, Xin Wang and Dingguo Xu*, Molecular insights into the role of O2 in reversed C2H6/C2H4 separation on metal–organic frameworks, Sep. Purif. Technol., 2023, 304, 122332.
23.Qiao Zhang, Zhiyu Xue, Xin Wang and Dingguo Xu*, Moelcular Dynamic Investigations of the Biphasic Calcium Phosphate Ceramics, J. Phys. Chem. B, 2022, 126, 9726-9736.
24.Zhang Zhang, Qiuhong Zhu, Shuanglong Wang, Ling He, Dingguo Xu, Hongmei Jian, Yihong Shen, Xiaohua Wang, Guohong Tao, Aminotriazolate Ionic Liquids: Synthesis, Characterization and Application as a Probe for the Detection of H2O2, J. Mol. Struct., 2022, 1266, 133511.
25.Jianhong Yang, Yong Li, Qiang Qiu, Ruihan Wang, Wei Yan , Yamei Yu , Lu Niu, Heying Pei, Haoche Wei, Liang Ouyang, Haoyu Ye, Dingguo Xu, Yuquan Wei , Qiang Chen*, Lijuan Chen*,Small molecules promote selective denaturation and degradation of tubulin heterodimers through a low barrier hydrogen bond, J. Med. Chem., 2022, 65, 13, 9159–9173.
26.Mingsong Shi, Lun Wang, Kongjun Liu, Yong Chen, Mengshi Hu, Linyu Yang, Jun He, Lijuan Chen* and Dingguo Xu*, Molecular Dynamics Simulations of the Conformational Plasticity in the Active Pocket of Salt-Inducible Kinase 2 (SIK2) Multi-State Binding with Bosutinib, Comput. Struct. Biotechnol. J., 2022, 20, 2574-2586.
27.Xin Zhou, Mingsong Shi, Xin Wang* and Dingguo Xu*, Exploring the Binding Mechanism of a Supramolecular Tweezer CLR01 to 14-3-3σ Protein via Well-tempered Metadynamics, Front. Chem., 2022, 10, 921695.
28.Zhiyu Xue, Xin Wang and Dingguo Xu*, Molecular Investigations of the Prenucleation Mechanism of Bone-like Apatite Assisted by Type I Collagen Nanofibrils: Insights into Intrafibrillar Mineralization, Phys. Chem. Chem. Phys., 2022, 24, 18931-18942.
29.Penghui Li, Mingsong Shi, Xin Wang and Dingguo Xu*, QM/MM Investigations of Catalytic Mechanism for the Processive Endoglucanase Cel9G from Clostridium cellulovorans, Phys. Chem. Chem. Phys., 2022, 24, 11919-11930.
30.Zhiyu Xue, Xin Wang and Dingguo Xu*, Molecular Dynamic Simulation of Prenucleation of Apatite at a Type I Collagen Template: Ion Association and Mineralization Control, Phys. Chem. Chem. Phys., 2022, 24, 11370-11381.
31.Yuyi Tang, Ruihan Wang, Xuehua Dong, Meng Yang, Ling Huang, Hongmei Zeng, Guohong Zou, Dingguo Xu*, and Zhien Lin*, Enhanced Interlayer Interaction and Second-Harmonic-Generation Response in a KBe2BO3F2‑Type Inorganic−Organic Hybrid Zinc Borate, Inorg. Chem., 2022, 61, 6720-6724
32.Jing Wang, Ruihan Wang, Mingli Yang and Dingguo Xu*, Understanding Zinc-Doped Hydroxyapatite Structures Using the First-Principles Calculations and Convolutional Neural Network Algorithm, J. Mater. Chem. B, 2022, 10, 1281-1290
33.Mingsong Shi, Jun He, Tiantian Weng, Na Shi, Wenyan Qi, Yong Guo, Tao Chen, Lijun Chen* and Dingguo Xu*, The binding mechanism of NHWD-870 to bromodomain-containing protein 4 based on molecular dynamics simulations and free energy calculation, Phys. Chem. Chem. Phys., 2022, 24, 5125-5137.
34.Ruihan Wang, Yurong Zou, Chunchun Zhang, Xin Wang, Mingli Yang and Dingguo Xu*, Combining Crystal Graphs and Domain Knowledge in Machine Learning to Predict Metal-Organic Frameworks Performance in Methane Adsorption, Micropor. Mesopor. Mat. 2022, 331, 111666
35.Mingsong Shi, Xin Zhou, Yao Cai, Penghui Li, Dengxue Qin, Xinrong Yan, Meng Du, Shuo Li and Dingguo Xu*, Inhibition Mechanism of Hydroxyproline-like Small Inhibitors to Disorder HIF-VHL Interaction by Molecular Dynamic Simulations and Binding Free Energy Calculations, Chin. J. Chem. Phys., 2021, 34, 814-824.
36.Mingsong Shi, Min Zhao, Lun Wang, Kongjun Liu, Penghui Li, Jiang Liu, Xiaoying Cai, Lijuan Chen* and Dingguo Xu*, Exploring the Stability of Inhibitor Binding to SIK2 Using Molecular Dynamics Simulation and Binding Free Energy Calculation, Phys. Chem. Chem. Phys., 2021, 23, 13216-13227.
37.Wentian Wang, Zhiyu Xue, Xin Wang* and Dingguo Xu*, Molecular Dynamics Exploration of the Growth Mechanism of Hydroxyapatite Nanoparticles Regulated by Glutamic Acid, J. Phys. Chem. B, 2021, 125, 5078-5088
38.Mingsong Shi, Lun Wang, Penghui Li, Jiang Liu, Lijuan Chen* and Dingguo Xu*, The Binding Mechanism of Dasatinib in the Human Salt-Inducible Kinase 2 by Homology Modeling, Molecular Docking and Molecular Dynamics Simulations, ACS Omega, 2021, 6, 11025-11038
39.Zhanrong Jia, Xuanhan Lv, Yue Hou, Kefeng Wang, Fuzeng Ren, Dingguo Xu, Qun Wang, Kelong Fan, and Xiong Lu, Mussel-inspired nanozyme catalyzed conductive and self-setting hydrogel for adhesive and antibacterial bioelectronics, Bioactive Materials, 2021, 6, 2676-2687
40.Jing Xiong* and Dingguo Xu*, Mechanistic Insights into the Hydrolysis of O-GlcNAcylation Catalyzed by Human O-GlcNAcase, J. Phys. Chem. B, 2020, 124, 9310-9320.
41.Ruihan Wang, Yeshuang Zhong, Leming Bi, Mingli Yang and Dingguo Xu*, Accelerating Discovery of Metal-Organic Frameworks for Methane Adsorption with Hierarchical Screening and Deep Learning, ACS Appl. Mater. Interfaces, 2020, 12, 52797-52807.
42.Qingyu Liu#, Zhiyu Xue#, and Dingguo Xu*, Molecular Dynamic Characteraizations of Si-Doped Biomemetic Hydroxyapatite Nanoparticle, J. Phys. Chem. C, 2020, 124, 36, 19704-19715
43.Yeshuang Zhong, Ruihan Wang, Zhien Lin, Xin Wang, Gang Jiang, Mingli Yang and Dingguo Xu*, First Principle Mechanistic Investigations of A Ti-MOF Decorated with Pt Nano Clusters Cocatalyst for Efficient Photocatalytic H2 Evolution, Front. Chem., 2020, 8, 660.
44.Jiaxu Zhang#, Chaochao Qin#, Yeshuang Zhong#, Xiang Wang, Wei Wang, Dandan Hu, Xiaoshuang Liu, Chaozhuang Xue, Rui Zhou, Lei Shen, Yinglin Song, Dingguo Xu, Zhien Lin, Jun Guo, Haifeng Su, Dong-Sheng Li, and Tao Wu*, Atomically precise metal-chalcogenide semiconductor molecular nanoclusters with high dispersibility: Designed synthesis and intracluster photocarrier dynamics, Nano Res., 2020, 13(10), 2828–2836.
45.Xiaoyu Zhao, Zhiyu Xue, Xin Wang*, Kefeng Wang* and Dingguo Xu, Molecular Docking and Molecular Dynamics Simulation Studies on Adsorption/Desorption Behavior of Bone Morphogenetic Protein-7 on β-Tricalcium Phosphate Surface, Phys. Chem. Chem. Phys., 2020, 22 (29) 16747-16759.
46.Bing Han#, Jing Wang#, Yong Liu, Xiang Wang, Chaozhuang Xue, Jing Lv, Zhou Wu, Rui Zhou, Dingguo Xu,* Dong-Sheng Li, and Tao Wu*, Two Copper-Rich Open-Framework Chalcogenides Built from Unusual [Cu5(SnxM1-x)Se10] Cluster and [(SnxM1-x)2Se6] Dimeric Linker (M = In and Ga), Inorg. Chem., 2020, 59(12) 7919-7923.
47.Xiaohui Tan, Zhiyu Xue, Hua Zhu, Xin Wang and Dingguo Xu*, How Charged Amino Acids Regulate Nucleation of Biomimetic Hydroxyapatite Nanoparticles on the Surface of Collagen Mimetic Peptides: Molecular Dynamics and Free Energy Investigations, Cryst. Growth & Des., 2020, 20, 7, 4561-4572.
48.Xia Mu and Dingguo Xu*, QM/MM Investigation of Substrate Binding and Catalytic Mechanism of Subcalss B3 Metallo--Lactamase SMB-1 from Serratia marcescents, J. Mol. Model., 2020, 26, 71
49.Ruihan Wang and Dingguo Xu*, Molecular Dynamics Investigations of Oligosaccharides Recognized by Family 16 and 22 Carbohydrate Binding Modules, Phys. Chem. Chem. Phys., 2019, 21, 21485-21496.
50.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
51.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.
52.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.
53.Mingsong Shi and Dingguo Xu*, Molecular Dynamics Exploration of Tweezer-Binding Sites of 14-3-3 Protein: Implication for the Inhibition Mechanism, Front. Chem. 2019, 7, 237.
54.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.
55.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
56.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.
57.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.
58.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.
59.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.
60.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
61.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.
62.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.
63.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.
64.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.
65.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.
66.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.
67.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.
68.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
69.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.
70.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.
71.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]
72.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.
73.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.
74.Hong Wu, Dingguo Xu*, Mingli Yang* and Xindong Zhang, Surface Structure of Hydroxyapatite from Simulated Annealing Molecular Dynamics Simulations, Langmuir, 2016, 32, 4643-4652
75.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
76.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
77.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.
78.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
79.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.
80.Mingsong Shi, Chunchun Zhang*, Yani Xie and Dingguo Xu*, Stereoselective Recognition Mechanism of -Cyclodextrion complex with Ketoprofen: Molecular Dynamics Study, Theo. Chem. Acc., 2014, 133, 1556.
81.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.
82.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.
83.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.
84.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.
85.Dingguo Xu,* Qiang Cui and Hua Guo,* Quantum Mechanical/Molecular Mechanical Studies of Zinc Hydrolases, Int. Rev. Phys. Chem. 2014, 33(1), 1-41.
86.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.
87.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.
88.Jingli Liu, Min Zheng, Chunchun Zhang* and Dingguo Xu*, “Amide Resonance” in the Catalysis of 1, 2--L-Fucosidase from Bifidobacterium bifidum, J. Phys. Chem. B, 2013, 117 (35) 10080-10092.
89.Min Zheng, Dingguo Xu*, New Delhi Metallo--Lactamase I: Substrate Binding and Catalytic Mechanism, J. Phys. Chem. B, 2013, 117, 11596-11607
90.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
91.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.
92.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
93.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
94.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.
95.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
96.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
97.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
98.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
99.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
100.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.
101.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
102.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
103.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
104.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
105.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
106.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
107.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
108.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
109.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
110.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
111.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.
112.Dingguo Xu, Hua Guo and Qiang Cui, Deactivation of Penicillin by Dizinc -Lactamase: Mechanistic Insights from QM/MM and DFT Studies. J. Am. Chem. Soc., 2007, 129(35), 10814-10822
113.Dingguo Xu, Hua Guo and Qiang Cui, Antibiotic Binding to Dizinc -Lactamase L1 from Stenotrophomonas maltophilia: SCC-DFTB/CHARMM and DFT studies, J. Phys. Chem. A, 2007, 111(26), 5630-5636.
114.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.
115.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.
116.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.
117.Dingguo Xu, Daiqian Xie, and Hua Guo, Catalytic Mechanism of Class B2 Metallo--Lactamase, J. Biol. Chem., 2006, 281(13), 8740-8747.
118.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.
119.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.
120.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.
121.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.
122.Jian Wang, Hao Li, Yujiang Mei, Bihshow Lou, Dingguo Xu, Daiqian Xie, Hua Guo and Wei Wang, Direct, Facile Aldehyde and Ketone -Selenenylation Reactions Promoted by L-Prolinamide and Pyrrolidine Sulfonamide Organocatalysts, J. Org. Chem., 2005, 70(14), 5678-5687.
123.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.
124.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
125.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.
126.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.
127.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.
128.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.
129.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.
130.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.
131.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.
132.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.
133.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.
134.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.
135.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.
136.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.
137.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.
138.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.
139.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.
专著
1. Dingguo Xu*, Min Zheng, Shanshan Wu, Principles and Applications of Hybrid Quantum Mechanical and Molecular Mechanical Methods, J. Zeng et al. (eds.), Quantum Simulations of Materials and Biological Systems, DOI 10.1007/978-94-007-4948-1_9, © Springer Science+Business Media Dordrecht 2012, Page155-168
专利：
1.薛志宇，左劼，徐定国：掺杂羟基磷灰石生物材料的骨诱导性高通量筛选的方法。专利号：ZL 202110621718.2。授权公告日：2022年8月5日。授权公告号：CN113284564B
