Bringing Clarity to the Prediction of Protein–Ligand Binding Free Energies via “Blurring”

[Image: see text] We present a method to evaluate the free energies of ligand binding utilizing a Monte Carlo estimation of the configuration integrals concomitant with uncertainty quantification. Ensembles for integration are built through systematically perturbing an initial ligand conformation in...

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Detalles Bibliográficos
Autores principales: Ucisik, Melek N., Zheng, Zheng, Faver, John C., Merz, Kenneth M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4006398/
https://www.ncbi.nlm.nih.gov/pubmed/24803861
http://dx.doi.org/10.1021/ct400995c

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4006398/
https://www.ncbi.nlm.nih.gov/pubmed/24803861
http://dx.doi.org/10.1021/ct400995c

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