Nicholls has worked mainly in molecular biophysics, designing software that is used in
drug discovery uses. While at
Columbia University, he re-wrote the
electrostatics program named
DelPhi. DelPhi took input from a coordinate file format of a molecule and calculated the electrostatic potential in and around the system, using a
finite difference solution to the
Poisson–Boltzmann equation. Nicholls later wrote the graphics software Graphical Representation and Analysis of Structural Properties (GRASP). GRASP was a graphics program written for
Silicon Graphics computers that was used by the
structural biology community to visualize macromolecules. It was the most widely used software for computing and displaying polyhedral molecular surfaces during the 1990s. ==Business==