NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions.,Journal of Chemical Theory and Computation

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NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions.
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2020-05-29 , DOI: 10.1021/acs.jctc.0c00063
Roberto A Boto _{1,

2} , Francesca Peccati ₁ , Rubén Laplaza _{1,

3} , Chaoyu Quan _{4,

5} , Alessandra Carbone _{6,

7} , Jean-Philip Piquemal _{1,

7} , Yvon Maday _{7,

8} , Julia Contreras-Garcı A ₁

Affiliation

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.

中文翻译：

NCIPLOT4：非共价相互作用的快速，稳健和定量分析。

非共价相互作用指数（NCI）能够从分子密度快速识别出有吸引力的和排斥的非共价相互作用。但是，该方法直到现在仍是定性的，仅提供视觉信息。我们提供了NCIPLOT4的新版本NCIPLOT4，它可以在大型系统中快速量化NCI区域的性质（体积，电荷）。提供了有关这种新扭曲如何在静态和动态水平上实现超分子化学和生物系统中局部信息的表征和检索的示例。

更新日期：2020-07-14

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