Publications
] Proton Movement and Coupling in the POT Family of Peptide Transporters. Proc. Nat. Acad. Sci. USA . 2017 ;114(13182).
. Dynamic Protonation Dramatically Affects the Membrane Permeability of Drug-like Molecules. J. Am. Chem. Soc. 2019 ;141:13421-13433.
. Defining a New Paradigm for Water Assisted Proton Transport Through Confined Spaces via Water Network Connectivity Coupled to Explicit Charge Translocation. Proc. Nat. Acad. Sci. USA . Submitted .
. Key Computational Findings Reveal Proton Transfer as Driving the Functional Cycle in the Phosphate Transporter PiPT. Proc. Nat. Acad. Sci. USA . Submitted .
. Proton Transport in Perfluorosulfonic Acid Membranes Under External Electric Fields. J. Phys. Chem. C. . Submitted .
. Using Constrained Density Functional Theory to Formulate Accurate and Transferable Reactive Molecular Dynamics Models. J. Chem. Theory Comp. . Submitted .