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A streamlined, general approach for computing ligand binding free energies and its application to GPCR-bound cholesterol
The theory of receptor-ligand binding equilibria has long been well-established in biochemistry, and was primarily constructed to describe dilute aqueous solutions. Accordingly, few computational approaches have been developed for making quantitative predictions of binding probabilities in environme...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6467757/ https://ncbi.nlm.nih.gov/pubmed/30358394 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00447 |
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