Application advances of deep learning methods for de novo drug design and molecular dynamics simulationQifeng Bai, Xiaojun Yao, Junzhou Huang et al.|Wiley Interdisciplinary Reviews Computational Molecular Science|2021Cited by 151
WADDAICA: A webserver for aiding protein drug design by artificial intelligence and classical algorithmQifeng Bai, Xiaojun Yao, Horacio Pérez‐Sánchez et al.|Computational and Structural Biotechnology Journal|2021Cited by 39
Ligand induced change of β <sub>2</sub> adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analysisQifeng Bai, Xiaojun Yao, Horacio Pérez‐Sánchez et al.|Physical Chemistry Chemical Physics|2014Cited by 38
Geometric deep learning methods and applications in 3D structure-based drug designQifeng Bai, Horacio Pérez‐Sánchez, Tingyang Xu et al.|Drug Discovery Today|2024Cited by 30
Investigation of ECD conformational transition mechanism of GLP-1R by molecular dynamics simulations and Markov state modelJintu Zhang, Xiaojun Yao, Qifeng Bai et al.|Physical Chemistry Chemical Physics|2019Cited by 30