Dataset Information
INTERCAAT: identifying interface residues between macromolecules.
Ontology highlight
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
Source code is freely available at (https://gitlab.com/fiserlab.org/intercaat).Supplementary information
Supplementary data are available at Bioinformatics online.
SUBMITTER: Grudman S
PROVIDER: S-EPMC8722752 | biostudies-literature | 2021 Sep
REPOSITORIES: biostudies-literature
Publications
INTERCAAT: identifying interface residues between macromolecules.
Bioinformatics (Oxford, England) 20220101 2
<h4>Summary</h4>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 i ...[more]