Unlocking the Binding and Reaction Mechanism of Hydroxyurea Substrates as Biological Nitric Oxide Donors. - Sai Lakshmana Vankayala; Jacqueline C. Hargis; H. Lee Woodcock III (J. Chem. Inf. Model., 2012)

How Does Catalase Release Nitric Oxide? A Computational Structure-Activity Relationship Study. - Sai Lakshmana Vankayala; Jacqueline C. Hargis; H. Lee Woodcock III (J. Chem. Inf. Model., 2013)

Can Molecular Dynamics and QM/MM Solve the Penicillin Binding Protein Protonation Puzzle? - Jacqueline C. Hargis; Justin K. White; Yu Chen; H. Lee Woodcock III (J. Chem. Inf. Model., 2014)