Conformational dynamics of cathepsin D and binding to a small-molecule BACE1 inhibitor. - Christopher R. Ellis; Cheng-Chieh Tsai; Fang-Yu Lin; Jana Shen (J. Comput. Chem., 2017)

Structure-Kinetics Relationships of Opioids from Metadynamics and Machine Learning Analysis. - Paween Mahinthichaichan; Ruibin Liu; Quynh N. Vo; Christopher R. Ellis; Lidiya Stavitskaya; Jana Shen (J. Chem. Inf. Model., 2023)