A Computational Investigation of Small-Molecule Engagement of Hot Spots at Protein-Protein Interaction Interfaces. - David Xu 004; Yubing Si; Samy O. Meroueh (J. Chem. Inf. Model., 2017)

Theoretical studies on thermally activated delayed fluorescence mechanism of a series of organic light-emitting diodes emitters comprising 2, 7-diphenylamino-9, 9-dimethylacridine as electron donor. - Songyan Feng; Keke Wen; Yubing Si; Xugeng Guo; Jinglai Zhang 001 (J. Comput. Chem., 2018)

Systematic Improvement of the Performance of Machine Learning Scoring Functions by Incorporating Features of Protein-Bound Water Molecules. - Xiaoyang Qu; Lina Dong; Jinyan Zhang; Yubing Si; Binju Wang (J. Chem. Inf. Model., 2022)

Water Network-Augmented Two-State Model for Protein-Ligand Binding Affinity Prediction. - Xiaoyang Qu; Lina Dong; Ding Luo; Yubing Si; Binju Wang (J. Chem. Inf. Model., 2024)