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Accounting for Ligand Conformational Restriction in Calculations of Protein-Ligand Binding Affinities
The conformation adopted by a ligand on binding to a receptor may differ from its lowest-energy conformation in solution. In addition, the bound ligand is more conformationally restricted, which is associated with a configurational entropy loss. The free energy change due to these effects is often n...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
The Biophysical Society
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2830437/ https://ncbi.nlm.nih.gov/pubmed/20197044 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2009.11.018 |
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