Instituto de Investigaciones en Ingeniería Ambiental, Química y Biotecnología Aplicada (INGEBIO), Facultad de Química e Ingeniería del Rosario, Pontificia Universidad Católica Argentina, Av. Pellegrini 3314, Rosario 2000, Argentina.
Instituto de Química Rosario (CONICET), Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531, Rosario 2000, Argentina.
J Nat Prod. 2023 Oct 27;86(10):2360-2367. doi: 10.1021/acs.jnatprod.3c00566. Epub 2023 Sep 18.
DP4+ is one of the most popular methods for the structure elucidation of natural products using NMR calculations. While the method is simple and easy to implement, it requires a series of procedures that can be tedious, coupled with the fact that its computational demand can be high in certain cases. In this work, we made a substantial improvement to these limitations. First, we deeply explored the effect of molecular mechanics architecture on the DP4+ formalism (MM-DP4+). In addition, a Python applet (DP4+App) was developed to automate the entire process, requiring only the Gaussian NMR output files and a spreadsheet containing the experimental NMR data and labels. The script is designed to use the statistical parameters from the original 24 levels of theory (employing B3LYP/6-31G* geometries) and the new 36 levels explored in this work (over MMFF geometries). Furthermore, it enables the development of customizable methods using any desired level of theory, allowing for a free choice of test molecules.
DP4+ 是使用 NMR 计算进行天然产物结构解析的最流行方法之一。虽然该方法简单易用，但它需要一系列繁琐的步骤，并且在某些情况下计算需求可能很高。在这项工作中，我们对这些限制进行了重大改进。首先，我们深入探讨了分子力学结构对 DP4+形式主义（MM-DP4+）的影响。此外，还开发了一个 Python 小程序（DP4+App）来自动化整个过程，只需要高斯 NMR 输出文件和一个包含实验 NMR 数据和标签的电子表格。该脚本旨在使用原始 24 个理论水平的统计参数（采用 B3LYP/6-31G*几何形状）和在此工作中探索的新的 36 个水平（超过 MMFF 几何形状）。此外，它允许使用任何所需的理论水平开发可定制的方法，允许自由选择测试分子。
