Adapting free energy perturbation simulations for large macrocyclic ligands: how to dissect contributions from direct binding and free ligand flexibility

Large and flexible ligands gain increasing interest in the development of bioactive agents. They challenge the applicability of computational ligand optimization strategies originally developed for small molecules. Free energy perturbation (FEP) is often used for predicting binding affinities of sma...

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Detalles Bibliográficos
Autores principales: Wallraven, Kerstin, Holmelin, Fredrik L., Glas, Adrian, Hennig, Sven, Frolov, Andrey I., Grossmann, Tom N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7057854/
https://www.ncbi.nlm.nih.gov/pubmed/32180932
http://dx.doi.org/10.1039/c9sc04705k

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7057854/
https://www.ncbi.nlm.nih.gov/pubmed/32180932
http://dx.doi.org/10.1039/c9sc04705k

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