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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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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Biophysical Society
2006
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| 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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