Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)

We have tried to calculate the free energy for the binding of six small ligands to two variants of the octa-acid deep cavitand host in the SAMPL5 blind challenge. We employed structures minimised with dispersion-corrected density-functional theory with small basis sets and energies were calculated u...

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Detalles Bibliográficos
Autores principales: Caldararu, Octav, Olsson, Martin A., Riplinger, Christoph, Neese, Frank, Ryde, Ulf
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5239813/
https://www.ncbi.nlm.nih.gov/pubmed/27600554
http://dx.doi.org/10.1007/s10822-016-9957-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5239813/
https://www.ncbi.nlm.nih.gov/pubmed/27600554
http://dx.doi.org/10.1007/s10822-016-9957-5

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