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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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| Autor principal: | |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2009
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| 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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