1. Li M, Song K, He J, Zhao M, You G, Zhong J, Zhao M, Li A, Chen Y, Li G, Kong Y, Wei J, Wang Z, Zhou J, Yang H, Ma S, Zhang H, Mélita IL, Lin W, Lu Y, Yu Z, Lu X, Zhao Y, Zhang J*. Electron-density informed effective and reliable de novo molecular design and optimization with ED2Mol. Nat Mach Intell. 2025, 7(8): 1355-1368.   [HTML][PDF]
(Cover Story, News & Views in Nat Mach Intell )

2. Li M, Lan X, Shi X, Zhu C, Lu X, Pu J, Lu S*, Zhang J*. Delineating the stepwise millisecond allosteric activation mechanism of the class C GPCR dimer mGlu5. Nat Commun. 2024, 15: 7519.   [HTML][PDF]

3. Zha J, He J, Wu C, Zhang M, Liu X, Zhang J*. Designing drugs and chemical probes with the dualsteric approach. Chem Soc Rev. 2023, 52: 8651-8677.   [HTML][PDF]

4. Zhong J, Guo Y, Lu S, Song K, Wang Y, Feng L, Zheng Z, Zhang Q, Wei J, Sang P, Shi Y, Cai J, Chen G, Liu C*, Yang X*, Zhang J*. Rational design of a sensitivity-enhanced tracer for discovering efficient APC–Asef inhibitors. Nat Commun. 2022, 13(1): 4961.   [HTML][PDF]

5. Lu S*, He X, Yang Z, Chai Z, Zhou S, Wang J, Rehman AU, Ni D, Pu J, Sun J*, Zhang J*. Activation pathway of a G protein-coupled receptor uncovers conformational intermediates as novel targets for allosteric drug design. Nat Commun. 2021, 12(1): 4721.   [HTML][PDF]
(ESI Top1% highly cited paper)

6. Ni D, Wei J, He X, Rehman AU, Li X, Qiu Y, Pu J, Lu S*, Zhang J*. Discovery of cryptic allosteric sites using reversed allosteric communication by a combined computational and experimental strategy. Chem Sci. 2021, 12: 464 - 476.   [HTML][PDF]
(Editor’s Choice & ESI Top1% highly cited paper)

7. Lu S, Shen Q, Zhang J*. Allosteric methods and their Applications: Facilitating the Discovery of Allosteric Drugs and the Investigation of Allosteric Mechanisms. Acc Chem Res. 2019, 52(2): 492-500.   [HTML][PDF]
(ESI Top1% highly cited paper)

8. Huang Z, Zhao J, Deng W, Chen Y, Shang J, Song K, Zhang L, Wang C, Lu S, Yang X, He B, Min J, Hu H, Tan M, Xu J, Zhang Q, Zhong J, Sun X, Mao Z, Lin H, Xiao M, Chin YE, Jiang H, Xu Y*, Chen G*, Zhang J*. Identification of a cellularly active SIRT6 allosteric activator. Nat Chem Biol. 2018, 14(12): 1118-1126.   [HTML][PDF]
(This paper was recommended by BioCentury )

9. Jiang H, Deng R, Yang X, Shang J, Lu S, Zhao Y, Song K, Liu X, Zhang Q, Chen Y, Chinn YE, Wu G, Li J, Chen G, Yu J*, Zhang J*. Peptidomimetic inhibitors of APC-Asef interaction block colorectal cancer migration. Nat Chem Biol. 2017, 13: 994 - 1001.   [HTML][PDF]
(Recommended by "Research Watch" in , 2017)

10. Lu S, Jang H, Muratcioglu S, Gursoy A, Keskin O, Nussinov R*, Zhang J*. Ras conformational ensembles, allostery and signaling. Chem Rev. 2016, 116, 6607 - 6665.   [HTML][PDF]
(This paper is highlighted with the cover )