Shukai Gu

Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning?

Huanxiang Liu, Tingjun Hou, Lei Xu, 2023, Briefings Bioinform..

Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems.

Yaoquan Tu, Tingjun Hou, Yu Kang, 2023, The journal of physical chemistry letters.

Artificial intelligence methods in kinase target profiling: advances and challenges.

Yu Kang, Huanxiang Liu, Shukai Gu, 2023, Drug discovery today.

Evaluation of AlphaFold2 Structures for Hit Identification across Multiple Scenarios.

Yu Kang, Xiaorui Wang, Huanxiang Liu, 2024, Journal of chemical information and modeling.