Dong Hao Lab
Kuang Yaming Honors School, Nanjing University

Computational work is felt to be more of art than science.

Just A Few Words

About us

The main research area of our group is to develop multi-scale computational simulation methods, combine them with machine learning algorithms, and study the physical and chemical properties of complex systems (such as proteins and other biological macromolecules, functional materials, self-organized structures, etc.).

Currently, our research mainly covers the following four aspects:
(1) The development of multi-scale simulation methods
(2) The study of structure, properties, and functions of biological macromolecules
(3) Calculation-driven design and application of functional materials
(4) Application of machine learning in complex systems.

Have A Look At The

Representative Publications

  • A Two-ended DAta-Driven Accelerated Sampling Method for Exploring the Transition Pathways between Two Known States of Protein
    J. Chem. Theory  Comput. 2020
  • Principles Governing Catalytic Activity of Self-assembled Short Peptides.
    J. Am. Chem. Soc. 2019
  • Towards a model for activation of Orai channel.
    iScience 2019

These Are

Our Members


Prof. Hao DONG


C210, Panqi Building
Kuang Yaming Honors School, Nanjing University.
163 Xianlin Ave, Qixia District, Nanjing, Jiangsu Province, China, 210023