Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory

We selected 145 reference organic molecules that include model fragments used in computer-aided drug design. We calculated 158 conformational energies and barriers using force fields, with wide applicability in commercial and free softwares and extensive application on the calculation of conformatio...

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Detalles Bibliográficos
Autores principales: Stylianakis, Ioannis, Zervos, Nikolaos, Lii, Jenn-Huei, Pantazis, Dimitrios A., Kolocouris, Antonios
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10618395/
https://www.ncbi.nlm.nih.gov/pubmed/37597063
http://dx.doi.org/10.1007/s10822-023-00513-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10618395/
https://www.ncbi.nlm.nih.gov/pubmed/37597063
http://dx.doi.org/10.1007/s10822-023-00513-5

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