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

Roberto A Boto Francesca Peccati Milagros MedinaChaoyu QuanAlessandra Carbone Jean-Philip PiquemalYvon MadayJulia Contreras-García

Published in: Journal of chemical theory and computation (2020)

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.

Keyphrases

health information
epithelial mesenchymal transition
high resolution
psychometric properties
healthcare
drug discovery
machine learning
mass spectrometry
bioinformatics analysis
solar cells
energy transfer
artificial intelligence