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Calculation of Absolute Protein-Ligand Binding Affinity Using Path and Endpoint Approaches

A comparative analysis is provided of rigorous and approximate methods for calculating absolute binding affinities of two protein-ligand complexes: the FKBP protein bound with small molecules 4-hydroxy-2-butanone and FK506. Our rigorous approach is an umbrella sampling technique where a potential of...

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Detalhes bibliográficos
Main Authors: Lee, Michael S., Olson, Mark A.
Formato: Artigo
Idioma:Inglês
Publicado em: Biophysical Society 2006
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC1367111/
https://ncbi.nlm.nih.gov/pubmed/16284269
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1529/biophysj.105.071589
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