Dong Hao



Room 210, Kuang Yaming Honors School, Nanjing University 163 Xianlin Street, Qixia District, Nanjing, Jiangsu Province


Research field

Theoretical/computational simulations on life-related physical and chemical nature of the protein systems.

Educational background

2003-2008, Ph. D., physical chemistry, Nanjing University

1999-2003, B. E., biological engineering, Nanjing University of Science and Technology

Working experience

2015-, Professor, Nanjing University

2012-2014, Postdoctoral Fellow, Temple University

2009-2011, Postdoctoral Research Associate, Florida State University



Major papers

1. A two-ended data-driven accelerated sampling method for exploring the transition pathways between two known states of protein. Yuan, Yigao, Zhu, Qiang, Song, Ruiheng, Ma, Jing, & Dong, Hao. J. Chem. Theory Comput. 2020.

2. Accurate and efficient prediction of NPROF. parameters of condensed–phase systems with the generalized energy-based fragmentation method. Zhao, Dongbo, Shen, Xiaolin, Cheng, Zheng, Li, Wei, Dong, Hao, & Li, Shuhua. J. Chem. Theory Comput. 2020.

3. Towards a model for activation of Orai channel. Dong, Hao, Zhang, Yiming, Song, Ruiheng, Xu, Jingjie, Yuan, Yigao, Liu, Jindou, Li, Jia, Zheng, Sisi, Liu, Tiantian, Lu, Benzhuo, Wang, Youjun, & Klein, Michael L. iScience 2019.

4. A data-driven accelerated sampling method for searching functional states of proteins. Zhu, Qiang, Yuan, Yigao, Ma, Jing, & Dong, Hao. Adv. Theory Simul. 2019.

5. Principles governing catalytic activity of self-assembled short peptides. Song, Ruiheng, Wu, Xialian, Xue, Bin, Yang, Yuqin, Huang, Wenmao, Zeng, Guixiang, Wang, Jian, Li, Wenfei, Cao, Yi, Wang, Wei, Lu, Junxia, & Dong, Hao. J. Am. Chem. Soc. 2019.

6. 'Proton Release from the Histidine-tetrad in the M2    Channel of the Influenza A Virus.'
Dong H, Fiorin G, Degrado WF, &    Klein ML*. J. Phys. Chem. B, 2014, 118, 12644.

7. 'Pore Waters Regulate Ion Permeation in a Calcium    Release-activated Calcium Channel.'
Dong H*, Fiorin G, Carnevale V, Treptow W, &    Klein ML*
Proc. Natl. Acad.    Sci. USA2013, 110, 17332.

8. 'Atomistic    Mechanism for the Activation and Desensitization of an AMPA-subtype Glutamate    Receptor.'
Dong H, & Zhou H-X*
Nature Commun. 2011, 2, 354.

9. 'Estimation    on the Individual Hydrogen-bond Strength in Molecules with Multiple Hydrogen    Bonds.'
Dong H, Hua WJ, & Li SH*. J. Phys. Chem. A2007, 111, 2941.