Identification and Validation of Novel PERK Inhibitors. - Qiantao Wang; Jihyun Park; Ashwini K. Devkota; Eun Jeong Cho; Kevin N. Dalby; Pengyu Y. Ren (J. Chem. Inf. Model., 2014)

Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. - Christophe Narth; Louis Lagardère; Étienne Polack; Nohad Gresh; Qiantao Wang; David R. Bell; Joshua A. Rackers; Jay W. Ponder; Pengyu Y. Ren; Jean-Philip Piquemal (J. Comput. Chem., 2016)

Estimating and modeling charge transfer from the SAPT induction energy. - Shi Deng; Qiantao Wang; Pengyu Y. Ren (J. Comput. Chem., 2017)

Filling the Gap in Understanding the Mechanism of GABAAR and Propofol Using Computational Approaches. - Xinghang Yuan; Di Zhang; Shengjun Mao; Qiantao Wang (J. Chem. Inf. Model., 2021)

Importance of Three-Body Problems and Protein-Protein Interactions in Proteolysis-Targeting Chimera Modeling: Insights from Molecular Dynamics Simulations. - Wenqing Li; Jiabin Zhang; Li Guo; Qiantao Wang (J. Chem. Inf. Model., 2022)

Molecular Dynamics Simulation-Driven Focused Virtual Screening and Experimental Validation of Inhibitors for MTDH-SND1 Protein-Protein Interaction. - Yadi Xu; Xiaoyu Guo; Dengjie Yan; Xihan Dang; Li Guo; Tao Jia; Qiantao Wang (J. Chem. Inf. Model., 2023)

Peptide Drug Design Using Alchemical Free Energy Calculation: An Application and Validation on Agonists of Ghrelin Receptor. - Qin Zeng; Guangpeng Meng; Bingyu Zhao; Haodian Lin; Yuqing Guan; Xiaobin Qin; Yu Yuan; Yuanbo Li; Qiantao Wang (J. Chem. Inf. Model., 2024)

Predicting the Brain-To-Plasma Unbound Partition Coefficient of Compounds via Formula-Guided Network. - Yurong Zou; Haolun Yuan; Zhongning Guo; Tao Guo; Zhiyuan Fu; Ruihan Wang; Dingguo Xu; Qiantao Wang; Taijin Wang; Lijuan Chen (J. Chem. Inf. Model., 2025)