NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions

J Chem Theory Comput. 2020 Jul 14;16(7):4150-4158. doi: 10.1021/acs.jctc.0c00063. Epub 2020 Jun 12.

Abstract

The NonCovalent Interaction index (NCI) enables identification of attractive and repulsive noncovalent interactions from promolecular densities in a fast manner. However, the approach remained up to now qualitative, only providing visual information. We present a new version of NCIPLOT, NCIPLOT4, which allows quantifying the properties of the NCI regions (volume, charge) in small and big systems in a fast manner. Examples are provided of how this new twist enables characterization and retrieval of local information in supramolecular chemistry and biosystems at the static and dynamic levels.