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NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient

Abstract : Noncovalent interactions are of utmost importance. However, their accurate treatment is still difficult. This is partially induced by the coexistence of many types of interactions and physical phenomena, which hampers generality in simple treatments. The NCI index has been successfully used for nearly over 10 years in order to identify, analyze, and understand noncovalent interactions in a wide variety of systems, ranging from proteins to molecular crystals. In this work, the development and implications of the method will be reviewed, and modern implementations will be presented. Afterward, some sophisticated examples will be given that showcase the current advances toward the fast, robust, and intuitive identification of noncovalent interactions in real space. We review the developments of NCI since its introduction 10 years ago paying attention to the identification, analysis and quantification of noncovalent interactions in a wide variety of systems, from proteins to molecular crystals.
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https://hal.archives-ouvertes.fr/hal-02921299
Contributor : Jean-Philip Piquemal <>
Submitted on : Monday, May 10, 2021 - 12:01:46 PM
Last modification on : Sunday, May 30, 2021 - 4:22:03 PM

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Rubén Laplaza, Francesca Peccati, Roberto A. Boto, Chaoyu Quan, Alessandra Carbone, et al.. NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient. WIREs Computational Molecular Science, 2021, 11 (2), pp.e1497. ⟨10.1002/wcms.1497⟩. ⟨hal-02921299⟩

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