Original Software

Simulating, predicting and gaining theoretical insight via computations relies on developing, applying and refining software. I've developed  two software tools so far: One is a script for the AMBER project that automates the setup of Constant Redox and pH Molecular Dynamics (C(E,pH)MD Setup), and the other automates and accelerates the computation of redox currents in cytochrome 'nanowires' (BioDC).