个人资料
教育经历工作经历
个人简介The first and greatest victory is to conquer yourself; to be conquered by yourself is of all things most shameful and vile!社会兼职中国化学会燃烧化学专业委员会委员 上海市生物物理学会会员 Biophysical Journal, ACS Omega, Scientific Reports, Journal of Computational Chemistry, RSC Advances, Molecular Simulation, Journal of Molecular Modeling, Journal of Chemical Information and Modeling, Journal of Chemical Theory and Computation, Journal of Physical Chemistry A/B, Physical Chemistry Chemical Physics, Chemical Physics Letters 等杂志审稿人。 研究方向课题组主页 (Group website)课题组最新动态 2022-06 祝贺王博、曹立群、张琪顺利通过博士和硕士论文答辩！ 2021-06 祝贺刘瑶顺利通过硕士论文答辩！祝贺顾双菲，黄兆荟顺利通过本科论文答辩！ 2020-06 祝贺高振梅顺利通过硕士论文答辩！祝贺肖进顺利通过本科论文答辩！ 2019-07 热烈祝贺曾晋哲，肖进荣获第十二届中国大学生计算机设计大赛一等奖！ 2019-05 祝贺赵培顺利通过硕士论文答辩！祝贺陈娱，杨颜萍，曾晋哲顺利通过本科论文答辩！ 2019-04 祝贺曾晋哲，肖进荣获第十一届上海市大学生计算机应用能力大赛一等奖！ 2019-02 恭喜陈娱和曾晋哲分别获得Rice和Rutgers大学研究生院(博士生项目)的录取通知！！ 2019-02 课题组开发的反应网络分析工具 ReacNetGenerator 正式上线！ 主要研究方向：复杂体系的化学反应动力学
研究组成员： 肖进 李博文 孙越前 沈强 黎娜 米思璇(本科生) 徐萌(本科生) 范恒宇(本科生) 已毕业学生： 赵 培 (2019年硕士毕业，国家知识产权专利局) 曹华丽 (2019年硕士毕业，上海市静安区实验中学) 曾晋哲 (2019年本科毕业，Rutgers University，博士生) 陈 娱 (2019年本科毕业，Rice University，博士生） 杨颜萍 (2019年本科毕业，龙岩中学) 高振梅 (2020年硕士毕业，国家知识产权专利局) 肖 进 (2020年本科毕业，保送华东师范大学，研究生) 顾双菲（2021年本科毕业，上海金山中学） 徐明远 (2021年博士毕业，晶泰科技&中科院广州生物医药与健康研究院） 刘 瑶 (2021年硕士毕业，中科院) 王 博 (2022年博士毕业，恒瑞医药） 曹立群 (2022年博士毕业，恒瑞医药） 张 琪 (2022年硕士毕业，常州中学） 汪 晨 (2023年硕士毕业，晶泰科技） 如果您对我们我们的研究领域有兴趣，欢迎加入我们科研小组实习、做本科毕业设计和读研。我们将为大家提供优厚的待遇和丰富的学术交流机会。有志出国的同学可获得有效的锻炼和实事求是的推荐。 招生与培养开授课程《物质结构》本科生 《Quantum chemistry》本科生 《Statistical physics》本科生 《量子化学与分子模拟在化学中的应用》研究生 《人工智能与分子科学》本科生 网上报告视频： Combustion simulation with DeePMD and DP-GEN https://www.koushare.com/video/videodetail/8362 基于深度势能实现碳氢燃料的燃烧模拟 https://www.koushare.com/home/searchRes?key=%E6%9C%B1%E9%80%9A Complex chemical reactions simulated by physics and machine learning "对称性与物质科学"-庆贺李政道先生九十五华诞学术研讨会 https://www.koushare.com/video/videodetail/19183 科研项目主持项目：
参与项目：
学术成果论文 2023 78. Jinzhe Zeng, Liqun Cao, Tong Zhu*, Neural network potentials, Quantum Chemistry in the Age of Machine Learning, 2023, 279.
2022 77. Xiewei Xiong+, Tong Zhu+, Yun Zhu, Mengyao Cao, Jin Xiao, Li Li, Fei Wang, Chunhai Fan, Hao Pei*, Molecular convolutional neural networks with DNA regulatory circuits, Nature Machine Intelligence, 2022, 4, 625.
76. Ya Gao, Bo Wang, Shiyu Hu, Tong Zhu*, John ZH Zhang*，An efficient method to predict protein thermostability in alanine mutation, Physical Chemistry Chemical Physics, 2022，24, 29629. 75. Liqun Cao, Jinzhe Zeng, Bo Wang, Tong Zhu*, John ZH Zhang*，Ab initio neural network MD simulation of thermal decomposition of a high energy material CL-20/TNT，Physical Chemistry Chemical Physics, 2022，24, 11801. 74. Xiaoniu Fang, Ya Gao*, Chen Wang, Huimin Chen, Tong Zhu*, Exploring the selective mechanism of inhibitors towards different subtypes of class I PI3K, Chemical Physics Letters, 2022, 786, 139174. 73. Chuchu Li, Yuqiao Han, Zhengyang Wang, Yanan Yu, Chen Wang, Ziwei Ren, Yanzhi Guo, Tong Zhu, XuWen Li*, Suzhen Dong*, Mingliang Ma*, Function-oriented synthesis of Imidazo[1,2-a]pyrazine and Imidazo[1,2-b]pyridazine derivatives as potent PI3K/mTOR dual inhibitors. European Journal of Medicinal Chemistry 2022, 247, 115030. 2021 72. Xu, M.; Zhu T.*; Zhang, J. Z.*, Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method. J. Chem. Inf. Model 2021, 61, 5425.
71. Na Li, Ya Gao, Feng Qiu, Tong Zhu, Benchmark Force Fields for the Molecular Dynamic Simulation of G-Quadruplexes, Molecules 2021, 26, 5379. 70. Zhiwen Liu, Fanglong Zhao, Boyang Zhao, Jie Yang, Joseph Ferrara, Banumathi Sankaran, BV Venkataram Prasad, Biki Bapi Kundu, George N Phillips, Yang Gao, Liya Hu, Tong Zhu.*, Xue Gao*, Structural basis of the stereoselective formation of the spirooxindole ring in the biosynthesis of citrinadins, Nature communications 2021,12, 4158.
69. Xu, M.; Zhu T.*; Zhang, J. Z.*, Automatically Construct Neural Network Potentials for Molecular Dynamics Simulation of Zinc Proteins. Frontiers in Chemistry 2021,9, 385. 68. Liu, Y.; Cong, Y.; Zhang, C.; Fang, B.; Pan, Y.; Li, Q.; You, C.; Gao, B.; Zhang, J. Z.; Zhu T.*, Zhang LJ*, Engineering the biomimetic cofactors of NMNH for cytochrome P450 BM3 based on binding conformation refinement. RSC Advances 2021,11 (20), 12036-12042. 67. Chin, C.-H.; Zhu, T.; Zhang, J. Z. H., Cyclopentadienyl radical formation from the reaction of excited nitrogen atoms with benzene: a theoretical study. Physical Chemistry Chemical Physics 2021,23 (21), 12408-12420. 66. Chen, J.; Li, N.; Wang, X.; Chen, J.*; Zhang, J. Z.; Zhu T.*, Molecular mechanism related to the binding of fluorophores to Mango-II revealed by multiple-replica molecular dynamics simulations. Physical Chemistry Chemical Physics 2021,23 (17), 10636-10649. 65. Cao, L.; Zeng, J.; Xu, M.; Chin, C.-H.; Zhu T.*, Zhang, J. Z.*, Fragment-Based Ab Initio Molecular Dynamics Simulation for Combustion. Molecules 2021,26 (11), 3120. 64. Zeng, J.; Zhang, L.*; Wang, H.*; Zhu T.* Exploring the Chemical Space of Linear Alkane Pyrolysis via Deep Potential GENerator. Energy & Fuels 2020.
2020 63. Zeng, J.; Cao, L.; Xu, M.; Zhu, T.*; Zhang, J. Z., Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation. Nature communications 2020,11 (1), 1-9.
62. Wang, H.; Chen, Y.; Gu, X.; Xi, J.; Ren, Z.; Wang, S.; Duan, Y.; Li, H.; Zhu T.; Du, Y., Design, synthesis, and structure activity relationship (SAR) studies of novel imidazo [1, 2-a] pyridine derivatives as Nek2 inhibitors. Bioorganic & Medicinal Chemistry 2020,28 (23), 115775. 61. Wang, B.; Li, C.; Xiangyu, J.; Zhu T.*; Zhang, J. Z.*, An Approach to Computing Solvent Reorganization Energy. Journal of Chemical Theory and Computation 2020,16 (10), 6513-6519. 60. Li, C.; Chin, C.-H.; Zhu T..; Zhang, J. Z. H., An ab initio/RRKM study of the reaction mechanism and product branching ratios of CH3OH+ and CH3OH++ dissociation. Journal of Molecular Structure 2020,1217, 128410. 59. Han, Y.; Ren, Z.; Wu, Y.; Chen, Y.; Cui, Z.; Zhu T.; Ma, M.; Du, Y.; Dong, S., Pharmacological activation of the p53 pathway by a new compound CYZ2017 exerts anti-tumor effects. Biochemical and Biophysical Research Communications 2020,533 (4), 1069-1075. 58. Chin, C.-H.; Zhu T.; Zhang, J. Z.-H., Reaction mechanism and product branching ratios of OH+ C2H3F reaction: A theoretical study. Chinese Journal of Chemical Physics 2020,33 (2), 203-209. 57. Z Gao, J Bao, S Shi, X Zhang, Y Gao, Zhu T.*,Effect of Mutations on Drug Resistance of Smoothened Receptor Toward Inhibitors Probed by Molecular Modeling. Chem. Phys. Lett. 2020, 741, 137126. 56. Xianli Hu, Bo Hou, Zhiai Xu, Madiha Saeed, Fang Sun, Zhenmei Gao, Yi Lai, Zhu T, Fan Zhang, Wen Zhang, Haijun Yu*.Supramolecular Prodrug Nanovectors for Active Tumor Targeting and Combination Immunotherapy of Colorectal Cancer. Adv. Sci. 2020, 7, 1903332 55. Zeng, J. Z.; Cao, L. Q.; Xu, M. Y.; Zhu T.*; Zhang, J. Z. H.*, Neural Network Based in Silico Simulation of Combustion Reactions. arXiv:1911.12252. 54. Zeng, J. Z.,‡ Cao, L. Q., ‡ Chin, C. H.;* Ren, H. S.;* Zhang, J. Z. H.; Zhu T.*, ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations. Phys. Chem. Chem. Phys.,2020, 22, 683-691.
2019 53. Chin, C. H.*; Zhu, T.*; Zhang, J. Z. H.,Formation mechanism and spectroscopy of C6H radicals in extreme environments: a theoretical study.Phem. Chem. Chem. Phys., 2019, 21, 23044-23055. 52. Tian, S. Z.; Zeng, J. Z.; Liu, X.*; Chen, J. Z.; Zhang, J. Z. H.; Zhu, T.*, Understanding the selectivity of inhibitors toward PI4KIIIa and PI4KIIIb based molecular modeling. Phem. Chem. Chem. Phys., 2019, 21, 22103-22112. 51. Chen, J. Z.*; Pang, L. X.; Wang, W.; Wang, L. F.; Zhang, J. Z. H.; Zhu T.*, Binding modes and conformational changes of FK506-binding protein 51 induced by inhibitor bindings: insight into molecular mechanisms based on multiple simulation technologies. J. Biomol. Struct. Dyn.,2019, 21, 22103-22112. J. Biomol. Struct. Dyn., 2019, DOI: 10.1080/07391102.2019.1624616. 50. Xu, M.Y.; Zhu, T.*; Zhang J. Z. H.*,Molecular Dynamics Simulation of Zinc Ion in Water with an Ab Initio Based Neural Network Potential. J. Phys. Chem. A, 2019, 123, 6587-6595.
49.Tang, Q.; Plank, T. N.; Zhu, T.; Yu H. Z.; Ge Z. L.; Li Q.; Li L.; Davis J. T.*; Pei H.*, Self-Assembly of Metallo-Nucleoside Hydrogels for Injectable Materials That Promote Wound Closure. ACS Appl. Mater. Interfaces. 2019, 11, 19743−19750 48. Zhao, P.; Han, S.; Li, X. X.*; Zhu, T.*; Tao, X. F.; Guo, L., Comparison of RP-3 Pyrolysis Reactions Between Surrogates and 45-component Model by ReaxFF MD Simulations. ACS Energy Fuels., 2019, 33, 7176-7187. 47. Sun, Z. X.*; Wang, X. H.; Zhao, Q. Q.; Zhu, T., Understanding Aldose Reductase-Inhibitors interactions with free energy simulation. J. Mol. Graph. Model., 2019, 91, 10-21. 46. Chen, J. Z.*; Wang, X. Y.; Pang, L. X.; Zhang, J. Z. H.; Zhu, T.*, Effect of mutations on binding of ligands to guanine riboswitch probed by free energy perturbation and molecular dynamics simulations. Nucleic Acids Res., 2019, 47,6618-6631.
45. Zhao, P.; Cao, H. L.; Chen, Y.; Zhu, T.*, Insights into the binding mechanisms of inhibitors of MDM2 based on molecular dynamics simulations and binding free energy calculations. Chem. Phys. Lett., 2019, 728, 94-101. 44. Chen, J. Z.*; Pang, L. X.; Wang, W.; Wang, L. F.; Zhang, J. Z. H.; Zhu, T.*, Decoding molecular mechanism of inhibitor bindings to CDK2 using molecular dynamics simulations and binding free energy calculations. J. Biomol. Struct. Dyn., 2019, 8, 1-12. 43. Zhu, M. F.; Wang, H.; Wang, C. L.; Fang, Y. F.; Zhu, T.; Zhao, W. L.; Dong, X. C.*; Zhang, X. W.*, L-4, a Well-Tolerated and Orally Active Inhibitor of Hedgehog Pathway, Exhibited Potent Anti-tumor Effects Against Medulloblastoma in vitro and in vivo. Front. Pharm., 2019, 10, 1-13. 42. Xu, M. Y.; Zhu, T.*; Zhang, J. Z. H.*, A Fragment Quantum Mechanical Method for Metalloproteins. J. Chem. Theory Comput., 2019, 15, 1430–1439. 2018 41. Chen, J. Z.*; Wang, X. Y.; Zhang, J. Z. H.; Zhu, T.*, Effect of Substituents in Different Positions of Aminothiazole Hinge-Binding Scaffolds on Inhibitor–CDK2 Association Probed by Interaction Entropy Method. ACS Omega, 2018, 3, 18052–18064. 40. Gao, Y.; Zhu, T.*; Zhang, C. M.; Zhang, J. Z. H.; Mei, Y.*, Comparison of the Unfolding and Oligomerization of Human Prion Protein under acidic and neutral environments by Molecular Dynamics Simulations. Chem. Phys. Lett., 2018, 706, 594-600. 39. Gao, Y.; Zhu, T.*; Chen, J. Z.*,Exploring Drug-resistant Mechanisms of I84V Mutation in HIV-1 Protease toward Different Inhibitors by Thermodynamics Integration and Solvated Interaction Energy Method. Chem. Phys. Lett., 2018, 706, 400-408. 38. Yang, Q.; Hu, Z.; Zhu, S.; Ma, R.; Ma, H.; Ma, Z.; Wan, H.; Zhu, T.; Jiang, Z.; Liu, W.; Jiao, L.; Sun, H. T.*; Liang, Y. Y.*; Dai, H. J.*, Donor Engineering for NIR-II Molecular Fluorophores with Enhanced Fluorescent Performance. J. Am. Chem. Soc. 2018, 140, 1715-1724. 37. Xu, M.; Zhu, T.*; Zhang, J. Z. H.*, A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein.Front. Chem., 2018, 6, 189. 36. Wang, X. W.*; Li, Y.; Gao, Y.; Yang, Z.; Lu, C.; Zhu, T.*, A quantum mechanical computational method for modeling electrostatic and solvation effects of protein. Sci. Rep. 2018, 8, 5475. 35. Jin, X.; Zhu, T.; Zhang, J. Z. H.; He, X.*, Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes. Front. Chem., 2018, 6, 150. 2017 34. Xi, J. B.; Fang, Y.-F.; Frett, B.; Zhu, M. L.; Zhu, T.; Kong, Y.-N.; Guan, F.-J.; Zhao, Y.; Zhang, X. W.*; Li, H. Y.*; Ma, M. L.*; Hu, W. H.*, Structure-based design and synthesis of imidazo 1,2-a pyridine derivatives as novel and potent Nek2 inhibitors with in vitro and in vivo antitumor activities. Eur. J. Med. Chem., 2017, 126, 1083-1106. 33. Sun, Z. X.*; Zhu, T.; Wang, X. H.; Mei, Y.; Zhang, J. Z. H.*, Optimization of convergence criteria for fragmentation methods. Chem. Phys. Lett., 2017, 687, 163-170. 32. Luo, Z. J.; Gao, Y.; Zhu, T.*; Zhang, J. Z.; Xia, F.*, Origins of Protons in C-H Bond Insertion Products of Phenols: Proton-Self-Sufficient Function via Water Molecules. J. Phys. Chem. A, 2017, 121, 6523-6529. 31. Liu, L.; Zhao, F.; Liu, W.; Zhu, T.; Zhang, J. Z. H.; Chen, C.; Dai, Z.; Peng, H.; Huang, J. L.; Hu, Q.; Bu, W.; Tian, Y.*, An Electrochemical Biosensor with Dual Signal Outputs: Toward Simultaneous Quantification of pH and O-2 in the Brain upon Ischemia and in a Tumor during Cancer Starvation Therapy. Angew. Chem. Int. Edit., 2017, 56, 10471-10475. 30. Li, S.; Zhu, A. W.*; Zhu, T.; Zhang, J. Z. H.; Tian, Y.*, Single Biosensor for Simultaneous Quantification of Glucose and pH in a Rat Brain of Diabetic Model Using Both Current and Potential Outputs. Anal. Chem., 2017, 89, 6656-6662. 29. Jing, C.; Li, Z.; Jia, K.; Chen, C.; Liu, X.; Wang, B.; Hu, W.; Li, J.; Zhu, T*.; Dong, S.*, Discovery of Bisindole as a Novel Scaffold for Protein Tyrosine Phosphatase 1B Inhibitors. Arch. Pharm., 2017, 350, e1600173. 28. Huang, M. M.; Luo, Z. J.; Zhu, T.; Chen, J.*; Zhang, J. Z.; Xia, F.*, A theoretical study of the substituent effect on reactions of amines, carbon dioxide and ethylene oxide catalyzed by binary ionic liquids. RSC Adv., 2017, 7, 51521-51527. 27. Gao, Y.*; Zhang, C. M.; Wang, X. W.; Zhu, T.*, A test of AMBER force fields in predicting the secondary structure of alpha-helical and beta-hairpin peptides. Chem. Phys. Lett., 2017, 679, 112-118. 26. Duan, L. L.*; Zhu, T.; Li, Y. C.; Zhang, Q. G.; Zhang, J. Z. H.*, Effect of polarization on HIV-1protease and fluoro-substituted inhibitors binding energies by large scale molecular dynamics simulations. Sci. Rep., 2017, 7, 42223. 25. Duan, L.; Zhu, T.; Ji, C. G.; Zhang, Q. G.; Zhang, J. Z. H.*, Direct folding simulation of helical proteins using an effective polarizable bond force field. Phys. Chem. Chem. Phys., 2017, 19, 15273-15284. 24. Dong, S. Z.*; Lei, Y. B.*; Jia, S.*; Gao, L. X.*; Li, J.*; Zhu, T.*; Liu, S. Y.*; Hu, W. H.*, Discovery of core-structurally novel PTP1B inhibitors with specific selectivity containing oxindole-fused spirotetrahydrofurochroman by one-pot reaction. Bioorg. Med. Chem. Lett., 2017, 27, 1105-1108. 2016 23. Wang, Y.; Liu, J. F.; Zhu, T.; Zhang, L. J.; He, X.*; Zhang, J. Z. H.*, Predicted PAR1 inhibitors from multiple computational methods. Chem. Phys. Lett., 2016, 659, 295-303. 22. Lv, F.; Chen, C.; Tang, Y.; Wei, J.; Zhu, T.*; Hu, W. H.*., New peptide deformylase inhibitors design, synthesis and pharmacokinetic assessment. Bioorg. Med. Chem. Lett., 2016, 26, 3714-3718. 21. Liu, X.; Liu, J. F.; Zhu, T.; Zhang, L. J.; He, X.*; Zhang, J. Z. H.*, PBSA_E: A PBSA-Based Free Energy Estimator for Protein-Ligand Binding Affinity. J. Chem. Inf. Model., 2016, 56, 854-861. 20. Liu, W.; Lu, Y.; Chai, X.; Liu, X.; Zhu, T.; Wu, X.; Fang, Y. F.*; Liu, X.*; Zhang, X. W.*, Antitumor activity of TY-011 against gastric cancer by inhibiting Aurora A, Aurora B and VEGFR2 kinases. J. Exp. Clin. Canc. Res., 2016, 35, 183. 19. Jin, X.; Zhu, T.; Zhang, J. Z. H.; He, X.*, A systematic study on RNA NMR chemical shift calculation based on the automated fragmentation QM/MM approach. Rsc Adv., 2016, 6, 108590-108602. 18. Fang, Y. F.; Kong, Y. Y.; Xi, J. B.; Zhu, M. L.; Zhu, T.; Jiang, T. T.; Frett, B., Hu, W.; Li, H. Y.*, Ma, M. L.*; Zhang, X. W.*, Preclinical activity of MBM-5 in gastrointestinal cancer by inhibiting NEK2 kinase activity. Oncotarget, 2016, 7, 79313-79327. 2015 17. Zhu, T.; Zhang, J. Z. H.; He, X.*, Quantum Calculation of Protein NMR Chemical Shifts Based on the Automated Fragmentation Method. In Advance in Structural Bioinformatics, Wei, D.; Xu, Q.; Zhao, T.; Dai, H., Eds. 2015; Vol. 827, pp 49-70. 16. Swails, J.; Zhu, T.; He, X.*; Case, D. A.*, AFNMR: automated fragmentation quantum mechanical calculation of NMR chemical shifts for biomolecules. J. Biomol. NMR, 2015, 63, 125-139. 15. Liu, J.; Zhu, T*.; Wang, X.; He, X.*; Zhang, J. Z. H*., Quantum Fragment Based ab Initio Molecular Dynamics for Proteins. J. Chem. Theory Comput., 2015, 11, 5897-5905. 14. Chen, J. Z.*; Wang, X.; Zhu, T.*; Zhang, Q. G.; Zhang, J. Z. H., A Comparative Insight into Amprenavir Resistance of Mutations V32I, G48V, I50V, I54V, and I84V in HIV-1 Protease Based on Thermodynamic Integration and MM-PBSA Methods. J. Chem. Inf. Model., 2015, 55, 1903-1913. 2010-2014 13. Zhu, T.; Zhang, J. Z. H.; He, X.*, Correction of erroneously packed protein's side chains in the NMR structure based on ab initio chemical shift calculations. Phys. Chem. Chem. Phys., 2014, 16, 18163-18169. 12. He, X.*; Zhu, T.; Wang, X.; Liu, J.; Zhang, J. Z. H.*, Fragment Quantum Mechanical Calculation of Proteins and Its Applications. Accounts Chem. Res., 2014, 47, 2748-2757. 11. Duan, L. L.; Zhu, T.; Zhang, Q. G.; Tang, B.*; Zhang, J. Z. H.*, Electronic polarization stabilizes tertiary structure prediction of HP-36. J. Mol. Model., 2014, 20. 10. Chen, J.; Chen, H.; Zhu, T.; Zhou, D.; Zhang, F.; Lao, X.*; Zheng, H.*, Asp120Asn mutation impairs the catalytic activity of NDM-1 metallo-beta-lactamase: experimental and computational study. Phys. Chem. Chem. Phys., 2014, 16, 6709-6716. 9. Zhu, T.; Zhang, J. Z. H.; He, X.*, Automated Fragmentation QM/MM Calculation of Amide Proton Chemical Shifts in Proteins with Explicit Solvent Model. J. Chem. Theory Comput., 2013, 9, 2104-2114. 8. Zhu, T.; Xiao, X.; Ji, C. G.*; Zhang, J. Z. H.*, A New Quantum Calibrated Force Field for Zinc-Protein Complex. J. Chem. Theory Comput., 2013, 9, 1788-1798. 7. Duan, L. L.; Zhu, T.; Mei, Y.*; Zhang, Q. G.; Tang, B.; Zhang, J. Z. H.*, An implementation of hydrophobic force in implicit solvent molecular dynamics simulation for packed proteins. J. Mol. Model., 2013, 19, 2605-2612. 6. Zhu, T.; He, X.*; Zhang, J. Z. H.*, Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation. Phys. Chem. Chem. Phys., 2012, 14, 7837-7845. 5. Zhu, T.; Hu, G. D.; Zhang, Q. G.*, Quasi-classical Trajectory Study of Reaction O (P-3) plus HCl (v=2; j=1, 6, 9) -> OH plus Cl. Chinese Phys. Lett., 2010, 27. 4. Zhu, T.; Hu, G. D.; Chen, J. Z.; Liu, X. G.; Zhang, Q. G.*, Theoretical study of stereodynamics for reaction O(P-3)+HCl. Chinese Phys. B, 2010, 19. 3. Zhu, T.; Hu, G.; Zhang, Q. G.*, Quasi-classical trajectory study of the reaction O(P-3) plus HCl -> OH + Cl and O(P-3) plus DCl -> OD plus Cl: Vector and scalar properties. J. Mol. Struc-Theochem, 2010, 948, 36-42. 2. Liu, H.; Liu, X.; Zhu, T.; Sun, H.; Zhang, Q. G.*, THE EFFECT OF VIBRATIONAL EXCITATION OF THE REACTION O(P-3)+HCl -> OH plus Cl FOR THE (3)A '' ELECTRONIC STATES. J. Theor. Comput. Chem., 2010, 9, 1033-1042. 1. Hu, G.-D.; Zhu, T.; Zhang, S. L.; Wang, D.; Zhang, Q. G.*, Some insights into mechanism for binding and drug resistance of wild type and I50V V82A and I84V mutations in HIV-1 protease with GRL-98065 inhibitor from molecular dynamic simulations. Eur. J. Med. Chem., 2010, 45, 227-235. 专利
软件著作权
荣誉及奖励
|
|
朱通 |
