DP4+App: Finding the Best Balance between Computational Cost and Predictive Capacity in the Structure Elucidation Process by DP4+. Factors Analysis and Automation
Abstract: 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...
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| Autores principales: | , , , |
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| Formato: | Artículo |
| Lenguaje: | Inglés |
| Publicado: |
ASC
2023
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| Materias: | |
| Acceso en línea: | https://repositorio.uca.edu.ar/handle/123456789/17239 |
| Aporte de: |
| Sumario: | Abstract: 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. |
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