Introduction
Welcome to Dr. Chen BAI's group, in the College of Pharmaceutical Sciences at Zhejiang Universtity .
" 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.
News
May 14, 2024
2024年5月，晨伫科技白晨团队与合作者在美国科学院院刊PNAS杂志在线发表了题为“Exploring the Activation Mechanism of Metabotropic Glutamate Receptor 2”的研究论文。这项研究不仅为我们深入理解中枢神经系统疾病的潜在治疗靶点mGlu2提供了新的视角，也为开发更有效的治疗方案开辟了新途径。
Read moreMay 13, 2024
2024年5月，四川大学生物医学工程学院吴冬冬教授与晨伫科技白晨团队在Angew. Chem. Int. Ed.上发表了题为“Multi-Responsive Peptide-Based Ultrathin Nanosheets Prepared by a Horizontal Monolayer Assembly”的研究论文。 这项研究这项工作不仅刷新了肽基纳米材料的厚度记录，也为2D材料的功能化和智能化提供了新的思路。
Read moreMay 6, 2024
最近，晨伫科技联合深圳大学吴松教授团队联合开发了基于热点残基和相互作用提示的分子生成模型InterDiff，发表于生物信息学领域顶尖杂志Briefings in bioinformatics。InterDiff以扩散模型为核心架构，并采用提示学习技术对分子的生成过程进行引导，并与蛋白口袋残基产生指定的相互作用。
Read moreResearch 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.
Read moreMulti-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
Yanmei He, Xiaohong Zhu, Lei Wang, Yue Zhang, chen Bai, Dongdong wu
Angewandte Chemie e202405765
Xiaohong Zhu, Mengqi Luo, Ke AN , Danfeng Shi, Tingjun Hou* , Arieh Warshel* , Chen Bai
Proc. Natl. Acad. Sci. U.S.A. 121 (21) e2401079121
Peng Wu, Huabin Du, Yingchao Yan, Tzong-Yi Lee, Chen Bai, Song Wu
Briefings in Bioinformatics 2024, 25(3)