Software

Simulating, predicting and gaining theoretical insight via computations relies on developing, applying and refining software that supplies answers in hours, not weeks . I've developed five software tools so far: 

C(E,pH)MD Setup is a script for the AMBER project that automates the setup of Constant Redox and pH Molecular Dynamics 

BioDC is a program that automates and accelerates the computation of redox currents in cytochrome 'nanowires'

ETAnalysis V1.0, is a program to compute standard Marcus theory rates, charge diffusion constants, and protein-limited, steady-state multi-particle electron fluxes 

EFieldAnalysis V1.0 is a program to compute the electric field at multiple probe atoms in a protein over the course of molecular dynamics (MD) trajectories

 PolReorg v1.0 is a program to compute the effect of active site polarizability on outer-sphere reorganization energy for electron transfer