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NCIPLOT4: fast, robust and quantitative analysis of noncovalent interactions

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.
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https://hal.archives-ouvertes.fr/hal-02377999
Contributor : Jean-Philip Piquemal <>
Submitted on : Sunday, November 24, 2019 - 6:41:45 PM
Last modification on : Wednesday, November 11, 2020 - 9:26:03 AM

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Roberto Boto, Francesca Peccati, Rubén Laplaza, Chaoyu Quan, Alessandra Carbone, et al.. NCIPLOT4: fast, robust and quantitative analysis of noncovalent interactions. Journal of Chemical Theory and Computation, American Chemical Society, 2020, ⟨10.1021/acs.jctc.0c00063⟩. ⟨hal-02377999⟩

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