A visualizable and widely applicable steric repulsion descriptor for guiding experimental chemistry.

ABSTRACT: While steric effects fundamentally shape molecular behavior and are experiencing renewed interest across chemistry, visualizing where they occur remains challenging. Indeed, steric interactions have traditionally been depicted in a qualitative, often sketchy manner. We present SELF (Steric Exclusion Localization Function), which enables the quantification, atomic resolution, and visualization of steric repulsion in three dimensions (whether between molecules or between fragments of a single molecule) directly from quantum-mechanical calculations. Accessible through the user-friendly IGMPlot software, SELF transforms abstract quantum-mechanical concepts into visual insights that chemists can immediately interpret and apply. We illustrate SELF's versatility across diverse chemical systems: f

SUBMITTER: Just GH 

PROVIDER: S-EPMC12853102 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature