Voronota‐LT: Efficient, Flexible, and Solvent‐Aware Tessellation‐Based Analysis of Atomic Interactions

Abstract

Understanding molecular interactions is essential in computational chemistry, structural biology, and bioinformatics. Current methods for describing interatomic contacts are often simplistic, neglecting full structural context, or computationally demanding, limiting their practical utility. With rapidly growing structural datasets, there is an urgent need for more descriptive and efficient interaction analysis tools. We present Voronota‐LT, a highly efficient method for computing Voronoi tessellation‐based atom‐atom contact areas within molecular solvent‐accessible surfaces. Voronota‐LT differs fundamentally from the original Voronota method by directly constructing each interatomic contact surface without precomputing global Voronoi diagrams or Delaunay triangulations. This enables fast, parallelizable computations with linear scalability and a possibility for targeted analysis of molecular interfaces. In addition to its high performance, Voronota‐LT comprehensively describes interatomic interactions with full structural context. Voronota‐LT software is open‐source and available as a standalone command‐line application, a web application, a Python library, and a C++ header‐only library at https://www.voronota.com/expansion_lt/ .