Computer-Aided Drug Design of Falcipain Inhibitors: Virtual Screening, Structure-Activity Relationships, Hydration Site Thermodynamics, and Reactivity Analysis. - Falgun Shah; Jiri Gut; Jennifer Legac; Devleena Shivakumar; Woody Sherman; Philip J. Rosenthal; Mitchell A. Avery (J. Chem. Inf. Model., 2012)

Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. - Janet L. Paulsen; Haoyu S. Yu; Dan Sindhikara; Lingle Wang; Todd Appleby; Armando G. Villaseñor; Uli Schmitz; Devleena Shivakumar (J. Chem. Inf. Model., 2020)

Accurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting Ligands. - Ara M. Abramyan; Anna Bochicchio; Chuanjie Wu; Wolfgang Damm; David R. Langley; Devleena Shivakumar; Dmitry Lupyan; Lingle Wang; Edward Harder; Eliud O. Oloo (J. Chem. Inf. Model., 2025)