Federal University of Rio Grande do Norte (UFRN), Institute of Chemistry, Av. Senador Salgado Filho, 3000, Central Campus, Natal, CEP:59078-970, Brazil.
J Mol Graph Model. 2024 Dec;133:108879. doi: 10.1016/j.jmgm.2024.108879. Epub 2024 Oct 9.
A recently developed method, so-called local potential energy density, LPED, provides the binding energy density of intra/intermolecular interactions. The LPED cannot directly give the binding energy of intra/intermolecular interactions. However, it can indirectly give the binding energy through the linear equation between LPED and supramolecular binding energy, SME. In addition, the LPED can be used to obtain the SME of local or individual interactions indirectly for the case of complexes with multiple interactions, which cannot be obtained for any other method to our knowledge. The calculation of the LPED was evaluated with three different levels of theory using density functional methods. The linearity of LPED and SME between the reference level of theory (ωB97X-D/aug-cc-pVTZ) and the other levels of theory are similar among the studied levels of theory. In addition, LPED was used indirectly to obtain the local binding energy of intermolecular interactions of complexes with multiple interactions, such as the EDTA-Ca and the fosfomycin-Ca.
最近开发的一种方法，即所谓的局域势能密度（LPED），提供了分子内/分子间相互作用的结合能密度。LPED 不能直接给出分子内/分子间相互作用的结合能。然而，它可以通过 LPED 和超分子结合能（SME）之间的线性方程间接给出。此外，对于具有多种相互作用的复合物，LPED 可以用于间接获得局部或单个相互作用的 SME，据我们所知，没有其他方法可以做到这一点。使用密度泛函方法在三个不同的理论水平上计算了 LPED。在所研究的理论水平中，参考理论水平（ωB97X-D/aug-cc-pVTZ）与其他理论水平之间的 LPED 和 SME 的线性关系相似。此外，LPED 被间接用于获得具有多种相互作用的复合物的分子间相互作用的局域结合能，例如 EDTA-Ca 和 fosfomycin-Ca。
