Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches

Accurately predicting free energy differences is essential in realizing the full potential of rational drug design. Unfortunately, high levels of accuracy often require computationally expensive QM/MM Hamiltonians. Fortuitously, the cost of employing QM/MM approaches in rigorous free energy simulati...

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Detalles Bibliográficos
Autores principales: Hudson, Phillip S., Aviat, Félix, Meana-Pañeda, Rubén, Warrensford, Luke, Pollard, Benjamin C., Prasad, Samarjeet, Jones, Michael R., Woodcock, H. Lee, Brooks, Bernard R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9148874/
https://www.ncbi.nlm.nih.gov/pubmed/35597880
http://dx.doi.org/10.1007/s10822-022-00443-8

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