The Good, the Bad, and the Ugly: “HiPen”, a New Dataset for Validating (S)QM/MM Free Energy Simulations

Indirect (S)QM/MM free energy simulations (FES) are vital to efficiently incorporating sufficient sampling and accurate (QM) energetic evaluations when estimating free energies of practical/experimental interest. Connecting between levels of theory, i.e., calculating [Formula: see text] , remains to...

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Detalles Bibliográficos
Autores principales: Kearns, Fiona L., Warrensford, Luke, Boresch, Stefan, Woodcock, H. Lee
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6413162/
https://www.ncbi.nlm.nih.gov/pubmed/30769826
http://dx.doi.org/10.3390/molecules24040681

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