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Standard binding free energies from computer simulations: What is the best strategy?
Accurate prediction of standard binding free energies describing protein:ligand association remains a daunting computational endeavor. This challenge is rooted to a large extent in the considerable changes in conformational, translational and rotational entropies underlying the binding process that...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2012
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3685508/ https://ncbi.nlm.nih.gov/pubmed/23794960 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct3008099 |
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