Binding free energies for the SAMPL8 CB8 “Drugs of Abuse” challenge from umbrella sampling combined with Hamiltonian replica exchange

Umbrella sampling along a one-dimensional order parameter in combination with Hamiltonian replica exchange was employed to calculate the binding free energy of five guest molecules with known affinity to cucurbit[8]uril. A simple empirical approach correcting for the overestimation of the affinity b...

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Detalles Bibliográficos
Autores principales: Markthaler, Daniel, Kraus, Hamzeh, Hansen, Niels
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8831271/
https://www.ncbi.nlm.nih.gov/pubmed/34978001
http://dx.doi.org/10.1007/s10822-021-00439-w

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8831271/
https://www.ncbi.nlm.nih.gov/pubmed/34978001
http://dx.doi.org/10.1007/s10822-021-00439-w

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