A fast computer algorithm for finding an optimum geometrical interaction of two macromolecules

Abstract A computer algorithm that finds an optimum interaction of two rigid bodies made up of many hard spheres is reported. The interaction is considered optimal if the bodies have a maximum interface area. The algorithm is very fast and depends only slightly on the size of the interacting bodies so that it can be used, for example, to scan the acceptability of 105–108 relative positions of very large biomacromolecules.