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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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Publicat a:J Chem Theory Comput
Autors principals: Salari, Reza, Joseph, Thomas, Lohia, Ruchi, Hénin, Jérôme, Brannigan, Grace
Format: Artigo
Idioma:Inglês
Publicat: 2018
Matèries:
Accés en línia: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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