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
- Computation-Driven Rational Design of Self-Assembled Short Peptides for Catalytic Hydrogen Production
J. Am. Chem. Soc., 2024, 146, 13488. - Retrosynthesis Zero: Self-Improving Global Synthesis Planning Using Reinforcement Learning
J. Chem. Theory Comput., 2024, 20, 4921. - Microscopic Mechanism of Proton Transfer in Pure Water under Ambient Conditions
J. Chem. Theory Comput., 2023, 19, 4243. - Principles Governing Catalytic Activity of Self-assembled Short Peptides.
J. Am. Chem. Soc. 2019, 141, 223. - Towards a model for activation of Orai channel.
iScience 2019, 16, 356.
These Are
Our Members
Contact
Prof. Hao DONG
+86-25-89681392
C210, Panqi Building
Kuang Yaming Honors School, Nanjing University.
163 Xianlin Ave, Qixia District, Nanjing, Jiangsu Province, China, 210023