杜利凯 【副教授】
姓名 杜利凯 性别
职称 副教授 学位 博士
电话 027-87280877 邮箱 dulikai@mail.hzau.edu.cn
工作单位 华中农业大学信息学院
研究方向 生物信息学
教育经历

2008年-2013年,山东大学,计算生物化学,理学博士 
     2004年-2008年,山东大学,化学,理学学士

主要职历

2016年-至今,华中农业大学,信息学院,副教授,硕士生导师 
     2016年9月,台湾交通大学,应用化学系,访问学者 
     2013年-2015年,中国科学院青岛生物能源与过程研究所,助理研究员、副研究员 

科研成果 主要围绕复杂生物大分子的动态行为和光动力学现象结合高性能计算平台展开研究。我们侧重于发展包括新一代的分子间相互作用力场、动力学方案,并结合高性能计算与数据挖掘突破现有理论模拟的瓶颈;发展适合的理论模拟方法,实现对生物大分子光激发过程的实时模拟,目前作为主要作者之一,设计编写了JADE 程序包,完成了面向复杂分子体系激发态过程的动力学方法的设计和改进(https://github.com/jade-package),为复杂分子体系的激发态光化学研究提供了有效的研究工具。 
近年主持的科研项目: 
1. 国家自然科学基金青年基金,从头算-插值的面跳跃动力学方法及其在双氧分子活化中的应用,24.8万,2016.1-2018.12 
2. 省自然科学基金,卤键及氢键在蛋白激酶抑制剂理性设计中的应用研究,13万,2015.9-2018.9 
3. 华中农业大学新进教师启动基金, 若干重要蛋白激酶抑制剂分子作用机制研究,20万,2016.1-2018.12 
开发的部分开源程序包:https://github.com/dulikai 
完整论文列表:https://www.researchgate.net/profile/Likai_Du 
部分代表性论文(*为通讯作者) 
Likai Du, Zhenggang Lan*, An on-the-fly surface-hopping program JADE for nonadiabatic molecular dynamics of poly-atomic systems: implementation and applications; J. Chem. Theory Comput., 2015, 11, 1360 
Likai Du*, Cuihuan Geng, Dongju Zhang*, Zhenggang Lan*, and Chengbu Liu, Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids; J. Phys. Chem. B, 2016, 120, 6721 
Likai Du, Zhenggang Lan*, Ultrafast Structural Flattening Motion in Photoinduced Excited State Dynamics of a Bis(dimine) Copper(I) Complex; Phys. Chem. Chem. Phys., 2016, 18, 7641-7650 
Fang Liu, Likai Du*, Dongju Zhang, Jun Gao*, Performance of density functional theory on the anisotropic halogen•••halogen interactions and potential energy surface: Problems and possible solutions; 2016, 116, 710 
Fang Liu, Likai Du*, Lili Wang, Jun Gao*, Chengbu Liu, Application of polarizable ellipsoidal force field model to pnicogen bonds; J. Comput. Chem., 2015 , 36, 441 
Likai Du, Jun Gao*, Chengbu Liu*; A Polarizable Ellipsoidal Force Field for Halogen Bonds; J. Comput. Chem. 2013, 34, 2032 Likai Du, Jun Gao*, Yongjun Liu, Chengbu Liu*; Water-Dependent Reaction Pathways: An Essential Factor for the Catalysis in HEPD Enzyme; J. Phys. Chem. B, 2012, 116, 11837 
Likai Du, Jun Gao*, Yongjun Liu, Dongju Zhang, Chengbu Liu*; The Reaction Mechanism of Hydroxyethylphosphonate Dioxygenase: a QM/MM Study; Org. Biomol. Chem., 2012, 10, 1014 
Jing Huang, Likai Du, Jun Wang, Zhenggang Lan*, Photoinduced Excited-State Energy-Transfer Dynamics of a Nitrogen-Cored Symmetric Dendrimer: From the Perspective of the Jahn–Teller Effect, J. Phys. Chem. C, 2015, 119, 7578 
Jing Huang, Likai Du, De-Ping Hu, Zhenggang Lan*, Theoretical Analysis of Excited States and Energy Transfer Mechanism in Conjugated Dendrimers; J. Comput. Chem. 2015, 36, 151 
Cuihuan Geng, Likai Du, Fang Liu, Rongxiu Zhu*, Chengbu Liu*, Theoretical study on the mechanism of selective fluorination of aromatic compounds with Selectfluor, RSC Adv., 2015, 5, 33385 
Yanwei Li, Ruiming Zhang, Likai Du, Qingzhu Zhang, Wenxing Wang, Insights into the catalytic mechanism of chlorophenol 4-monooxygenase: a quantum mechanics/molecular mechanics study; RSC Adv., 2015; 5, 13871 
Yanwei Li, Likai Du, Yueming Hu, Xiaomin Sun, Jingtian Hu*; Theoretical Study on the Aging and Reactivation Mechanism of Tabun-Inhibited Acetylcholinesterase by Using the Quantum Mechanical/Molecular Mechanical Method; Can. J. Chem., 2012,90, 376 
Yang Wang, Likai Du, Jie Zhang, Shengyu Feng*; A Thermosensitive Supramolecular Aggregation from Linear Telechelic Polydimethylsiloxane with Self-assembly Units; J. Polym. Res., 2011, 18, 1635 
Qianqian Hou, Likai Du , Jun Gao , Yongjun Liu *, and Chengbu Liu; QM/MM Study on the Reaction Mechanism of O6-Alkylguanine DNA lkyltransferase; J. Phys. Chem. B, 2010, 114, 15296 
Jinghua Li, Likai Du, Lushan Wang*; Glycosidic-bond hydrolysis mechanism catalyzed by cellulase Cel7A from Trichoderma reesei: a comprehensive theoretical study by performing MD, QM, and QM/MM calculations; J. Phys. Chem. B, 2010, 114, 15261 
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