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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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Detalhes bibliográficos
Publicado no:J Chem Inf Model
Main Authors: Aldeghi, Matteo, Bodkin, Michael J., Knapp, Stefan, Biggin, Philip C.
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2017
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5615372/
https://ncbi.nlm.nih.gov/pubmed/28786670
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.7b00347
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