Laboratoire de Chimie Théorique (LCT), Sorbonne Université, CNRS, 75005 Paris, France.
Materials Physics Center, CSIC-UPV/EHU, 20018 Donostia-San Sebastián, Spain.
J Chem Theory Comput. 2020 Jul 14;16(7):4150-4158. doi: 10.1021/acs.jctc.0c00063. Epub 2020 Jun 12.
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.
非共价相互作用指数（NCI）能够快速识别前分子密度中的吸引和排斥非共价相互作用。然而，到目前为止，该方法仍然是定性的，只能提供视觉信息。我们提出了 NCIPLOT 的新版本 NCIPLOT4，它允许快速定量小系统和大系统中 NCI 区域（体积、电荷）的性质。提供了一些示例，说明这种新方法如何能够在静态和动态水平上对超分子化学和生物系统中的局部信息进行特征描述和检索。
