A comparison of the mechanism for the reductive half-reaction between pea seedling and other copper amine oxidases (CAOs). - Rajeev Prabhakar; Per E. M. Siegbahn (J. Comput. Chem., 2003)

A comparative study of various computational approaches in calculating the structure of pyridoxal 5r-phosphate (PLP)-dependent beta-lyase protein. The importance of protein environment. - Rajeev Prabhakar; Keiji Morokuma; Djamaladdin G. Musaev (J. Comput. Chem., 2005)

A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): Role of the active site cysteine-6 residue in the oxidative half-reaction. - Rajeev Prabhakar; Keiji Morokuma; Djamaladdin G. Musaev (J. Comput. Chem., 2006)

Insights into the mechanism of methionine oxidation catalyzed by metal (Cu2+, Zn2+, and Fe3+) - Amyloid beta (Abeta) peptide complexes: A computational study. - Arghya Barman; Woody Taves; Rajeev Prabhakar (J. Comput. Chem., 2009)

Protonation States of the Catalytic Dyad of β-Secretase (BACE1) in the Presence of Chemically Diverse Inhibitors: A Molecular Docking Study. - Arghya Barman; Rajeev Prabhakar (J. Chem. Inf. Model., 2012)

Effects of Ligand Environment in Zr(IV) Assisted Peptide Hydrolysis. - Tingting Zhang; Gaurav Sharma; Thomas J. Paul; Zachary Hoffmann; Rajeev Prabhakar (J. Chem. Inf. Model., 2017)

Hydrolysis of chemically distinct sites of human serum albumin by polyoxometalate: A hybrid QM/MM (ONIOM) study. - Vindi M. Jayasinghe-Arachchige; Qiaoyu Hu; Gaurav Sharma; Thomas J. Paul; Marcus Lundberg; David Quiñonero; Tatjana N. Parac-Vogt; Rajeev Prabhakar (J. Comput. Chem., 2019)

Degradation of a Main Plastic Pollutant Polyethylene Terephthalate by Two Distinct Proteases (Neprilysin and Cutinase-like Enzyme). - Qiaoyu Hu; Vindi M. Jayasinghe-Arachchige; Rajeev Prabhakar (J. Chem. Inf. Model., 2021)

Promiscuous Catalytic Activity of a Binuclear Metallohydrolase: Peptide and Phosphoester Hydrolyses. - Leonardo F. Serafim; Vindi M. Jayasinghe-Arachchige; Lukun Wang; Rajeev Prabhakar (J. Chem. Inf. Model., 2022)