A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions

Fast and accurate calculation of intermolecular interaction energies is desirable for understanding many chemical and biological processes, including the binding of small molecules to proteins. The Splinter [“Symmetry-adapted perturbation theory (SAPT0) protein-ligand interaction”] dataset has been...

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Detalles Bibliográficos
Autores principales: Spronk, Steven A., Glick, Zachary L., Metcalf, Derek P., Sherrill, C. David, Cheney, Daniel L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10497680/
https://www.ncbi.nlm.nih.gov/pubmed/37699937
http://dx.doi.org/10.1038/s41597-023-02443-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10497680/
https://www.ncbi.nlm.nih.gov/pubmed/37699937
http://dx.doi.org/10.1038/s41597-023-02443-1

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