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Efficiently Differentiating Agonists and Competitive Antagonists for Weak Allosteric Protein–Ligand Interactions with Linear Response Theory

[Image: see text] What makes an agonist and a competitive antagonist? In this work, we aim to answer this question by performing parallel tempering Monte Carlo simulations on the serotonin type 3A (5-HT(3A)) receptor. We use linear response theory to predict conformational changes in the 5-HT(3A) re...

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Detalles Bibliográficos
Autores principales:	Davolio, Anthony J., J. Jankowski, Wojciech, Várnai, Csilla, Irwin, Benedict W. J., Payne, Michael C., Chau, Pak-Lee
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10688131/ https://www.ncbi.nlm.nih.gov/pubmed/38046342 http://dx.doi.org/10.1021/acsomega.3c03503

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