Protein Structure Computation

The field of protein structure representation and manipulation has received a great amount of interest during the past fifteen years. Research has come from the biochemical, medical, and physical sciences, in particular for the development of rational drug discovery methods. One of the most significant problems is that of docking: identifying automatically whether two molecules might bind to each other is of central importance to the development of novel medicinal compounds. We present a summary of protein computation principles in the context of an implementation of the well-established FFT docking algorithm.