KVFinder-web

KVFinder-web detects and characterizes cavities in biomolecular structures, including proteins, nucleic acids, and supramolecular cages, to quantify geometric and physicochemical properties relevant to molecular interactions and host–guest design.

Key Features:

• Cavity detection and characterization: Implements a geometric grid-and-sphere-based method with a dual-probe system to detect cavities and report shape, volume, area, depth, constitution, and hydropathy.

Scientific Applications:

• Biomolecular interactions: Analysis of cavity geometry and physicochemical complementarity to study interactions that modulate catalytic processes and receptor binding.
• Supramolecular cage design: Quantification of cavity shape and size to support the design and evaluation of artificial hosts in supramolecular chemistry.

Methodology:

Uses a geometric grid-and-sphere algorithm with a dual-probe system to identify cavities and compute shape, volume, area, depth, constitution, and hydropathy; methodology validated by comparative studies with other cavity characterization software.