Statistical Analysis on the Performance of Molecular Mechanics Poisson–Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study

[Image: see text] Binding free energy calculations that make use of alchemical pathways are becoming increasingly feasible thanks to advances in hardware and algorithms. Although relative binding free energy (RBFE) calculations are starting to find widespread use, absolute binding free energy (ABFE)...

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Detalles Bibliográficos
Autores principales: Aldeghi, Matteo, Bodkin, Michael J., Knapp, Stefan, Biggin, Philip C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5615372/
https://www.ncbi.nlm.nih.gov/pubmed/28786670
http://dx.doi.org/10.1021/acs.jcim.7b00347

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5615372/
https://www.ncbi.nlm.nih.gov/pubmed/28786670
http://dx.doi.org/10.1021/acs.jcim.7b00347

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