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INTERCAAT: identifying interface residues between macromolecules.

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.

SUBMITTER: Grudman S

PROVIDER: S-EPMC8722752 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature

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INTERCAAT: identifying interface residues between macromolecules.

Grudman Steven S Fajardo J Eduardo JE Fiser Andras A

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]

PMID: 34499117

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