INTERCAAT: identifying interface residues between macromolecules

Abstract

Abstract Summary The Interface Contact definition with Adaptable Atom Types (INTERCAAT) was developed to determine the atomic interactions between molecules that form a known three dimensional structure. First, INTERCAAT creates a Voronoi tessellation where each atom acts as a seed. Interactions are defined by atoms that share a hyperplane and whose distance is less than the sum of each atoms’ Van der Waals radii plus the diameter of a solvent molecule. Interacting atoms are then classified and interactions are filtered based on compatibility. INTERCAAT implements an adaptive atom classification method; therefore, it can explore interfaces between a variety macromolecules. Availability and implementation Source code is freely available at: https://gitlab.com/fiserlab.org/intercaat. Supplementary information Supplementary data are available at Bioinformatics online.