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

Roberto A BotoFrancesca PeccatiMilagros MedinaChaoyu QuanAlessandra CarboneJean-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.
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