華中農(nóng)業(yè)大學

主要圍繞復雜生物大分子的動態(tài)行為和光動力學現(xiàn)象結合高性能計算平臺展開研究。我們側(cè)重于發(fā)展包括新一代的分子間相互作用力場、動力學方案，并結合高性能計算與數(shù)據(jù)挖掘突破現(xiàn)有理論模擬的瓶頸；發(fā)展適合的理論模擬方法，實現(xiàn)對生物大分子光激發(fā)過程的實時模擬，目前作為主要作者之一，設計編寫了JADE 程序包，完成了面向復雜分子體系激發(fā)態(tài)過程的動力學方法的設計和改進（https://github.com/jade-package），為復雜分子體系的激發(fā)態(tài)光化學研究提供了有效的研究工具。

近年主持的科研項目：

1. 國家自然科學基金青年基金，從頭算-插值的面跳躍動力學方法及其在雙氧分子活化中的應用，24.8萬，2016.1-2018.12

2. 省自然科學基金，鹵鍵及氫鍵在蛋白激酶抑制劑理性設計中的應用研究，13萬，2015.9-2018.9

3. 華中農(nóng)業(yè)大學新進教師啟動基金，若干重要蛋白激酶抑制劑分子作用機制研究，20萬，2016.1-2018.12

開發(fā)的部分開源程序包：https://github.com/dulikai

完整論文列表：https://www.researchgate.net/profile/Likai_Du

部分代表性論文（*為通訊作者）

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