计算化学与计算生物学，含量子化学、分子动力学模拟、计算机辅助药物设计。我们发展和使用这些领域的方法，研究化学和生物大分子之间以及与小分子的相互作用。探索功能分子设计，如催化剂的理性设计。研究调控生物体系过程的途径，包含机理研究、新药设计等。

研究方向:

1、生物大分子之间以及与小分子的相互作用

2、量子化学精确计算与分块化计算

3、计算机辅助药物设计

4、环境治理催化材料的理性设计和数据库建设

1.Chu, Y.; Sun, L.; Zhong, S., How Y357F, Y276F mutants affect the methylation activity of PRDM9: QM/MM MD and free energy simulations. J Mol Model 2015, 21, (5), 125.

2. Li, T.; Yang, D.; Zhong, S.; Thomas, J. M.; Xue, F.; Liu, J.; Kong, L.; Voulalas, P.; Hassan, H. E.; Park, J. S.; MacKerell, A. D., Jr.; Smith, W. W., Novel LRRK2 GTP-binding inhibitors reduced degeneration in Parkinson's disease cell and mouse models. Hum Mol Genet 2014, 23, (23), 6212-22.

3. Zhong, S.; Zhang, Y.; Xiu, Z., Rescoring ligand docking poses. Curr Opin Drug Discov Devel 2010, 13, (3), 326-34.

4. Vanommeslaeghe, K.; Hatcher, E.; Acharya, C.; Kundu, S.; Zhong, S.; Shim, J.; Darian, E.; Guvench, O.; Lopes, P.; Vorobyov, I.; Mackerell, A. D., Jr., CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields. J Comput Chem 2010, 31, (4), 671-90.

5. Cerchietti, L. C.; Ghetu, A. F.; Zhu, X.; Da Silva, G. F.; Zhong, S.; Matthews, M.; Bunting, K. L.; Polo, J. M.; Fares, C.; Arrowsmith, C. H.; Yang, S. N.; Garcia, M.; Coop, A.; Mackerell, A. D., Jr.; Prive, G. G.; Melnick, A., A small-molecule inhibitor of BCL6 kills DLBCL cells in vitro and in vivo. Cancer Cell 2010, 17, (4), 400-11.

6. Zhong, S.; MacKerell, A. D., Jr., Pose scaling: Geometricla assessment of ligand binding poses. J. Theor. Comput. Chem. 2008, 7, (4), 833-53.

7. Zhong, S.; Chen, X.; Zhu, X.; Dziegielewska, B.; Bachman, K. E.; Ellenberger, T.; Ballin, J. D.; Wilson, G. M.; Tomkinson, A. E.; MacKerell, A. D., Jr., Identification and validation of human DNA ligase inhibitors using computer-aided drug design. J Med Chem 2008, 51, (15), 4553-62.

8. Zhong, S.; Barnes, E. C.; Petersson, G. A., Uniformly convergent n-tuple-zeta augmented polarized (nZaP) basis sets for complete basis set extrapolations. I. Self-consistent field energies. J Chem Phys 2008, 129, (18), 184116.

9. Zhong, S.; MacKerell, A. D., Jr., Binding response: a descriptor for selecting ligand binding site on protein surfaces. J Chem Inf Model 2007, 47, (6), 2303-15.

10. Zhong, S.; Macias, A. T.; MacKerell, A. D., Jr., Computational identification of inhibitors of protein-protein interactions. Curr Top Med Chem 2007, 7, (1), 63-82.

11. Zhong, S.; Dadarlat, V. M.; Glaeser, R. M.; Head-Gordon, T.; Downing, K. H., Modeling chemical bonding effects for protein electron crystallography: the transferable fragmental electrostatic potential (TFESP) method. Acta Crystallogr A 2002, 58, (Pt 2), 162-70.

12. Zhong, S. J.; Wang, Y. G.; Zhang, Q. E., Analogy between real irreducible tensor operator and molecular two-particle operator. Theoretical Chemistry Accounts 1997, 96, (2), 135-139.

13. Zhong, S. J.; Liu, C. W., Possible binding modes for dinitrogen activation by the FeMo-cofactor in nitrogenase. Polyhedron 1997, 16, (4), 653-661.

14. Zhong, S. J.; Liu, C. W., Stability of X4Y24q (X=C, Si; Y=B, Al, C, Si, N, P; q=-4 to 4) and C28X4 (X=H, F, Cl, Br, I). Theochem-Journal of Molecular Structure 1997, 392, 125-136.

15. Zhong, S. J.; Wang, Y. G.; Zhang, Q. E., Real irreducible tensorial sets. International Journal of Quantum Chemistry 1996, 59, (3), 173-182.

16. Zhong, S. J.; Wang, Y. G.; Zhang, Q. E., Symmetry reduction of the matrix elements of a two-particle operator. International Journal of Quantum Chemistry 1996, 60, (4), 833-841.

17. Zhong, S.-J.; Wang, Y.-G.; Zheng, L.-S.; Zhang, Q.-E., Topology of novel boranes produced by laser ablation. Chinese Sci. Bull. (Kexue Tongbao) 1994, 39, (7), 609.

18. Zhong, S.-J.; Wang, Y.-G.; Zhang, Q.-E., Bridge bonds in boranes with chain structure. Xiamen Daxue Xuebao 1994, 33, (1), 74.

19. Zhong, S.-J.; Wang, Y.-G.; Zhang, Q.-E., Quatum chemical studies of the geometries of small boranes. Chinese J. Struc. Chem. 1994, 13, (1), 60.

20. Zhong, S.-J.; Wang, Y.-G.; Zhang, Q.-E., Bonding in the chain structures for the centipedo-boranes. Chinese J. Chem. 1994, 12, (4), 289.

21. Zhong, S.-J.; Wang, Y.-G.; Jiang, Y.-S., Stability of tetranuclear early transition-metal clusters. Chinese J. Struc. Chem 1993, 12, (4), 320.

22. Zhong, S.-J.; Wang, Y.-G.; Jiang, Y.-S., Theoretical study of variation of molecular orbitals in tetranuclear early transition-metal clusters. Jiegou Huaxue 1992, 11, (3), 179.

23. Zhong, S.-J.; Wang, Y.-G., Bonding modes in early transition-metal clusters. Xiamen Daxue Xuebao 1991, 30, (6), 589.

Patent.: US 8,445,537 B2, Date of Patent: May 21, 2013.

解昭,钟世钧.探究Pd掺杂Au、Ag、Cu、Ni团簇的稳定性[A],第十一届全国环境催化与环境材料学术会议,2018,1

钟世钧.Assessment of The Peptide-Protein Binding Performances[A],第二届世界华人计算生物和分子模拟大会,2018

钟世钧.分子间静电相互作用能的计算:用分子静电势还是原子电荷[A],中国化学会第31届学术年会,2018

卢晓琴,钟世钧.分子间相互作用计算:重新参数化的B3LYP杂化泛函[A],2017,75-75

刘权,钟世钧.絮凝蛋白柔性loop运动的分步模拟方法[A],2017,1-1

巩梦雪,钟世钧.分子静电势计算以及对分子间静电相互作用能的影响[A],2017,1-1

Book Chapter: Zhong, S. et al, Protein-Ligand Interactions, Wiley-VCH, 2012, ch15, p295-329.