Professor Guohui Li has long been engaged in theoretical and computational chemistry, dedicating his efforts to the development of multiscale theoretical models and efficient dynamical simulation methods for complex biological systems. His work has yielded a series of significant research achievements, and, in collaboration with experimental groups, has led to major breakthroughs. Since embarking on independent research, he has authored over 180 SCI-indexed papers, which have been cited more than 3,000 times. As corresponding author, he has published three articles in Nature and Science, and more than ten in Cell/Nature/Science sub-journals. Many of these results have been highlighted in invited expert commentaries in Nature, Science, and Molecular Cell. In addition, he has contributed over ten papers on methodological developments to leading American Chemical Society journals such as Journal of Chemical Theory and Computation and Journal of Physical Chemistry Letters. In recognition of his outstanding achievements and international impact, he was elected a Fellow of the Royal Society of Chemistry, and his work was selected as one of the “2019 Major Advances in Chinese Medicine”. He has served repeatedly as session chair at international conferences and holds advisory and executive editorial positions on multiple international journals.

Professor Li’s research spans theoretical and computational method development and applications for complex biological and chemical systems relevant to life sciences, biomedicine, energy chemistry, and catalytic materials. In theoretical method development, he has:

1. Introduced the concept of molecular models balancing computational speed and accuracy, and established the novel high-precision coarse-grained model GBEMP, opening new avenues for theoretical simulation of ultra-large complex biological systems.

2. Developed enhanced sampling techniques tightly integrated with GPU acceleration, achieving a hardware–software co-accelerated simulation framework for biomolecular systems.

3. Pioneered the first all-atom polarizable force field for cell membranes internationally. By combining this with his high-efficiency simulation methods, he resolved a decade-long challenge in accurately computing the ion conductance of the membrane channel protein Gramicidin A to experimental precision, thereby laying a firm foundation for high-accuracy theoretical studies of membrane proteins.

In applied research, he has:

4. Employed multiscale computational approaches to elucidate in panoramic detail the microscopic mechanisms of diverse proteases and nucleases (Science 2018; Nature 2016); these findings were spotlighted in dedicated commentaries in Science and Cancer Discovery.

5. Revealed the molecular mechanism by which the glucuronidating enzyme UGDH modulates the mRNA-binding protein HuR to activate EGFR-driven lung cancer metastasis, and identified UDP-Glc as the first biochemical marker of lung cancer metastasis (Nature 2019); this work was also highlighted in a focused Nature commentary and represents a major advance in theoretical simulation of complex systems under physiological conditions.

6. Successfully predicted the three-dimensional structures of key protein complexes and novel functions of bioactive small molecules, guiding experimental validation and leading to the discovery of compounds with promising therapeutic activity.