Computational prediction of alanine scanning and ligand binding energetics in G-protein coupled receptors.

Autor: Lars Boukharta, Hugo Gutiérrez-de-Terán, Johan Aqvist

Publikováno v: PLoS Computational Biology, Vol 10, Iss 4, p e1003585 (2014)

Site-directed mutagenesis combined with binding affinity measurements is widely used to probe the nature of ligand interactions with GPCRs. Such experiments, as well as structure-activity relationships for series of ligands, are usually interpreted w

Externí odkaz: https://doaj.org/article/ad9c8b7c7b9a4a5eb841bf423e044df6

Phe369(7.38) at human 5-HT(7) receptors confers interspecies selectivity to antagonists and partial agonists

Autor: Thibault, Varin, Hugo, Gutiérrez-de-Terán, Marián, Castro, José, Brea, Frederic, Fabis, François, Dauphin, Johan, Aqvist, Alban, Lepailleur, Pilar, Perez, Javier, Burgueño, José Miguel, Vela, Maria Isabel, Loza, Jordi, Rodrigo

Publikováno v: British Journal of Pharmacology
British Journal of Pharmacology, Wiley, 2010, 159 (5), pp.1069-81. ⟨10.1111/j.1476-5381.2009.00481.x⟩
British Journal of Pharmacology, Wiley, 2010, 159 (5), pp.1069-81. 〈10.1111/j.1476-5381.2009.00481.x〉

International audience; BACKGROUND AND PURPOSE: Human and rat 5-HT(7) receptors were studied with a particular emphasis on the molecular interactions involved in ligand binding, searching for an explanation to the interspecies selectivity observed fo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid_dedup__::781f4005c77497f9be51ad27c827b9d7
https://hal.archives-ouvertes.fr/hal-00863249

Binding affinity prediction with different force fields: examination of the linear interaction energy method

Autor: Martin, Almlöf, Bjørn O, Brandsdal, Johan, Aqvist

Publikováno v: Journal of computational chemistry. 25(10)

A systematic study of the linear interaction energy (LIE) method and the possible dependence of its parameterization on the force field and system (receptor binding site) is reported. We have calculated the binding free energy for nine different liga

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::cb08d51bc9e78baf99c56d6be1a072d4
https://pubmed.ncbi.nlm.nih.gov/15139037