Improving the Scoring of Protein-Ligand Binding Affinity by Including the Effects of Structural Water and Electronic Polarization. - Jinfeng Liu 004; Xiao He 004; John Z. H. Zhang (J. Chem. Inf. Model., 2013)

PBSA_E: A PBSA-Based Free Energy Estimator for Protein-Ligand Binding Affinity. - Xiao Liu; Jinfeng Liu 004; Tong Zhu; Lujia Zhang; Xiao He 004; John Z. H. Zhang (J. Chem. Inf. Model., 2016)

Fragment-based quantum mechanical calculation of protein-protein binding affinities. - Yaqian Wang; Jinfeng Liu 004; Jinjin Li; Xiao He 004 (J. Comput. Chem., 2018)

Deep Learning with Geometry-Enhanced Molecular Representation for Augmentation of Large-Scale Docking-Based Virtual Screening. - Lan Yu; Xiao He 004; Xiaomin Fang; Lihang Liu; Jinfeng Liu 004 (J. Chem. Inf. Model., 2023)

Pushing the Limit of Quantum Mechanical Simulation to the Raman Spectra of a Biological System with 100 Million Atoms. - Honghui Shang; Ying Liu 055; Zhikun Wu; Zhenchuan Chen; Jinfeng Liu 004; Meiyue Shao; Yingzhou Li; Bowen Kan; Huimin Cui; Xiaobing Feng 002; Yunquan Zhang; Donald G. Truhlar; et al. (SC, 2024)