Geometry-Based versus Small-Molecule Tracking Method for Tunnel Identification: Benefits and Pitfalls

J Chem Inf Model. 2022 Dec 26;62(24):6803-6811. doi: 10.1021/acs.jcim.2c00985. Epub 2022 Nov 14.

Abstract

Different methods for tunnel identification, geometry-based and small-molecule tracking approaches, were compared to provide their benefits and pitfalls. Results obtained for both crystal structures and molecular dynamics (MD) simulations were analyzed to investigate if a more computationally demanding method would be beneficial. Careful examination of the results is essential for the low-diameter tunnel description, and assessment of the tunnel functionality based only on their geometrical parameters is challenging. We showed that the small-molecule tracking approach can provide a detailed description of the system; however, it can also be the most computationally demanding.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Molecular Dynamics Simulation*