Welcome to Dr. Chen BAI's group, in the Warshel Institute for Computational Biology at CUHKsz .

" I look up to the starry sky,
Finding it so boundless and profound.
Its infinite truth makes me try,
Try to seek it and follow by. "

We are a young team who aimed to create new drugs. The chemical space of drugs is as vast as the universe, with more than 10^60 molecules. We are looking for the really bright stars in the drug galaxy.


Postdoc Fellows are available immediately in Prof. Chen Bai's lab.

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.

To apply, please send cover letter, CV, names and contact details of three referees to: and

Review of applications/nominations will begin immediately and will continue until positions are filled.

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Sept. 4, 2023


晨伫科技凭借其创新的研发理念和尖端技术,自创立之初就备受各界瞩目。 近日,晨伫科技接受了浙江电视台的专访,该节目已在浙江电视台新闻频道——《科技新窗口》栏目正式播出。

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Aug. 30, 2023


2023年8月,晨伫 (杭州)生物科技有限责任公司("晨伫科技") 与深圳大学附属华南医院 ("华南医院")正式签署合作协议,双方将共同致力于开发针对PKDI靶标蛋白能够抑制 PKDI表 达的小分子和PROTAC药物。

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Aug. 10, 2023

白晨课题组与成贵娟课题组合作在International Journal Of Molecular Sciences杂志发表文章

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。

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Research Overview

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.

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Multi-scale Modeling

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.


Free-energy Calculation

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.

High-performance Computing

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.

Artificial Intelligence

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.

Recent Publications

Insights Into The Inhibitory Mechanisms Of The Covalent Drugs For Dnmt3a

Wei Yang, Jingyuan Zhuang, Chen Li, Chen Bai, Guijuan Cheng

I. J. Molecular Sciences 2023, 24(16), 12652

In Silico Optimization Of Sars-Cov-2 Spike Specific Nanobodies

Xiaohong Zhu, Ke An, Junfang Yan, Peiyi Xu, Chen Bai

Frontiers in Bioscience-Landmark 2023, 28(4), 67

Studies Of The Mechanism Of Nucleosome Dynamics: A Review On Multifactorial Regulation From Computational And Experimental Cases

Danfeng Shi,Yuxin Huang, Chen Bai

Polymers 2023, 15(7), 1763