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Absolute FKBP binding affinities obtained via nonequilibrium unbinding simulations

We compute the absolute binding affinities for two ligands bound to the FKBP protein using nonequilibrium unbinding simulations. The methodology is straightforward requiring little or no modification to many modern molecular simulation packages. The approach makes use of a physical pathway, eliminat...

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Detalhes bibliográficos
Autor principal: Ytreberg, F. Marty
Formato: Artigo
Idioma:Inglês
Publicado em: American Institute of Physics 2009
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2905451/
https://ncbi.nlm.nih.gov/pubmed/19405629
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3119261
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