From October 24 to 26, 2025, the symposium on "2025 Frontier in Computational Chemistry, Biophysics, and Biological Sciences" was held at the Shenzhen Medical Academy of Research and Translation. This annual symposium series is jointly established by Chen Song (Peking University), Yuji SUGITA (Institute of Physical and Chemical Research, Japan), and Wonpil IM (Lehigh University, U.S.), rotating among China, Japan, and South Korea. It seeks to foster regional and international academic exchange and cooperation, providing young scientists a platform to showcase their scientific and technological achievements. This symposium focused on cutting-edge interdisciplinary approaches integrating computational chemistry and experimental biophysics, facilitating discussions on recent methodological advances and potential future directions in the field. Featuring 19 speakers from China, 9 from Japan, 8 from South Korea, and several from the United States, Australia, Singapore, and Europe, the symposium effectively fostered interdisciplinary dialogue and cross-regional academic exchange.

The symposium was held by Shenzhen Medical Academy of Research and Translation. The organizing committee consisted of Chen Song (Peking University), Yaoqi Zhou (Shenzhen Bay Laboratory), Yuji SUGITA (Institute of Physical and Chemical Research, Japan), Wonpil IM (Lehigh University, U.S.), Yi Wang (The Chinese University of Hong Kong), Guowei Yin (Sun Yat-sen University), and Chang Yun SON (Seoul National University). The symposium was structured around four main themes (41 presentations), focusing on computational biophysics, experimental biophysics, artificial intelligence & protein design, and structure-based drug design. These covered a wide range of topics, including complex biomembrane systems, structural and functional regulation of biological macromolecules, liquid-liquid phase separation, multiscale simulation methods, novel approaches for structure prediction and characterization, innovative drug design, and mechanism of drug action. 

The presentations were met with great enthusiasm and sparked lively discussions. In the field of theoretical and computational biophysics, Professor Alan Mark (The University of Queensland, Australia) highlighted several key methodological issues often overlooked in transmembrane transport research, offering important guidance for both experimental and simulation studies. Professor Kei-ichi OKAZAKI (Institute for Molecular Science, Japan) demonstrated how combining AI with multiscale simulations can reveal the functional mechanisms of complex biomolecular machines. Professor Huan-Xiang Zhou (University of Illinois Chicago) introduced a novel computational method developed in his lab for predicting the kinetics and phase separation of disordered proteins. Hahnbeom PARK (Korea Advanced Institute of Science and Technology) presented a structure- and mechanism-based AI model for drug discovery. Yaoqi Zhou (Researcher, Shenzhen Bay Laboratory) elaborated on structure prediction technologies for protein and RNA in the post AlphaFold era. Professor Kyogo KAWAGUCHI (Institute of Physical and Chemical Research, Japan & The University of Tokyo) explored the fundamental physical principles underlying aggregation of biological macromolecules. Gyu Rie LEE (Korea Advanced Institute of Science and Technology) described an AI-facilitated approach for designing interactions between proteins and small molecules. Pan Deng (Researcher, Zhongguancun Academy) shared her work on AI-facilitated drug discovery in virtual cells. Kai Huang (Researcher, Shenzhen Bay Laboratory) introduced how integrating theoretical computation with experiments can clarify the specificity of biomolecular interactions in phase-separated systems. Professor Suwen Zhao (ShanghaiTech University) provided a systematic overview of her work on the classification, annotation, mechanistic studies, and database development for olfactory receptors. Professor Ariane NUNES-ALVES (Technical University of Berlin) presented research combining simulations and AI to investigate gas diffusion pathways in hydrogenases. In the field of experimental biophysics, Sheng Wang (Researcher, Shanghai Institute of Biochemistry and Cell Biology, Chinese Academy of Sciences) explained the structure-based design of non-hallucinogenic antidepressant drugs targeting G protein-coupled receptors and shared validation results from animal models. Professor Jin Young Kang (Korea Advanced Institute of Science and Technology) detailed the application of time-resolved cryogenic electron microscopy to study the structural mechanisms of enzyme catalysis. Professor Chun Tang (Peking University) introduced a novel method combining crosslinking mass spectrometry with computational simulations to explore protein conformational space. Professor Yajun Jiang (Nanjing University) reported recent advances in using solution NMR to investigate the dynamic substrate recognition mechanisms of protein chaperones.

In addition to the invited presentations, the symposium also offered a dedicated session for selected oral presentations by postdoctoral researchers and graduate students. Among them were Dr. Tianjie Li (The Chinese University of Hong Kong), Dr. Weiwei He (New York University), Ms. Ruihan Dong (Peking University), Ms. Shanshan Wu (National Institute of Biological Sciences, Beijing), Dr. Cheng Shen (Tsinghua University), and Ms. Feitong Dong (Southern University of Science and Technology). Their excellent presentations showcased the talent of the next generation of outstanding scientists. 

The symposium also featured a poster session, with a total of 18 posters being presented. Among them, the posters by Tadsanee Awang, Lianxin Wang, and Yajing Qi were honored with the Best Poster Awards, which were presented by the Chinese organizing committee and keynote speakers during the closing ceremony. 

During the symposium, participants visited Shenzhen Medical Academy of Research and Translation and expressed their admiration for its worry-free environment. At the conclusion of the symposium, all participants highly commended the symposium and fully affirmed its success in fostering interdisciplinary and cross-regional exchange.