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The Significance of Halogen Bonding in Ligand–Receptor Interactions: The Lesson Learned from Molecular Dynamic Simulations of the D(4) Receptor

Recently, a computational approach combining a structure–activity relationship library containing pairs of halogenated ligands and their corresponding unsubstituted ligands (called XSAR) with QM-based molecular docking and binding free energy calculations was developed and used to search for amino a...

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Detalles Bibliográficos
Autores principales:	Kurczab, Rafał, Kucwaj-Brysz, Katarzyna, Śliwa, Paweł
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2019
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6983170/ https://www.ncbi.nlm.nih.gov/pubmed/31881785 http://dx.doi.org/10.3390/molecules25010091

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