O Vavra, J Filipovic, J Plhak, D Bednar, S M Marques, J Brezovsky, J Stourac, L Matyska, and J Damborsky (2019).
Bioinformatics (Oxford, England), 10.1093/bioinformatics/btz386.   (PubMed)

Protein tunnels and channels are key transport pathways that allow ligands to pass between proteins' external and internal environments. These functionally important structural features warrant detailed attention. It is difficult to study the ligand binding and unbinding process experimentally, while molecular dynamics simulations can be time-consuming and computationally demanding.

This work describes an example of using CaverDock in kinetic calculations.