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...

Descripción completa

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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6983170/
https://www.ncbi.nlm.nih.gov/pubmed/31881785
http://dx.doi.org/10.3390/molecules25010091

Ejemplares similares