Bai's lab focuses on CADD/AADD and computational biology and has papers published on journals such as Nature Chemistry, JACS, PNAC, ACS Central Science, etc.
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Aug. 10, 2023
白晨教授与香港中文大学（深圳）成贵娟老师课题组合作，在International Journal of Molecular Sciences杂志发表文章，揭示共价药物对DNA甲基转移酶3α（DNMT3A）蛋白的抑制机制。DNMT3A的表达失控可能导致癌症发生。现有的抑制剂对DNMT家族缺乏特异性，因此容易产生副作用。这一文章从原子水平上深入了解了现有药物在DNMT3A中的作用机制，有助于下一代药物的设计。Read more
Our research focuses on understanding functional mechanisms of various biological macromolecular systems, sequentially promoting developments in related fields, such as drugs discovery and methodological creation.
We excogitated an innovative drugs research and development platform which driven by mechanism research, followed by AI-aided drug molecule design and final biochemical experimental verification. The kinetic properties of protein function process were creatively added into drugs R&D, which were neglected by current AI pharmaceutical enterprises due to technical difficulty.
The methods we used mainly include multi-scale modeling, free-energy calculation, high-performance computing, and artificial intelligence.Read more
Studying a macromolecular system is an enormous challenge for fully atomistic models. Multi-scale modeling for different tasks is a perfect solution which compromises between accuracy and efficiency.
To explain the energetic/structural mechanisms, all forms of free energy of biological molecule system would be calculated, such as folding free energy, binding free energy, solvation free energy, etc.
The Warshel Institute has constructed a powerful platform for high-performance computing, which has more than 3500 cpu cores and 190 gpu cards. Bai group also has dedicated servers with more than 400 cpu cores and ongoing expansion.
Combining mechanism researches and the cutting-edge artificial intelligence technologies to design new molecule entity, capture molecular features, generate chemical space, and predict chemical properties, etc.
Wei Yang, Jingyuan Zhuang, Chen Li, Chen Bai, Guijuan Cheng
I. J. Molecular Sciences 2023, 24(16), 12652
Xiaohong Zhu, Ke An, Junfang Yan, Peiyi Xu, Chen Bai
Frontiers in Bioscience-Landmark 2023, 28(4), 67
Danfeng Shi,Yuxin Huang, Chen Bai
Polymers 2023, 15(7), 1763