Titre
Ab initio modeling and molecular dynamics simulation of the alpha 1b-adrenergic receptor activation.
Type
article
Institution
UNIL/CHUV/Unisanté + institutions partenaires
Périodique
Auteur(s)
Fanelli, F.
Auteure/Auteur
Menziani, C.
Auteure/Auteur
Scheer, A.
Auteure/Auteur
Cotecchia, S.
Auteure/Auteur
De Benedetti, P.G.
Auteure/Auteur
Liens vers les personnes
Liens vers les unités
ISSN
1046-2023
Statut éditorial
Publié
Date de publication
1998
Volume
14
Numéro
3
Première page
302
Dernière page/numéro d’article
317
Langue
anglais
Résumé
This work describes the ab initio procedure employed to build an activation model for the alpha 1b-adrenergic receptor (alpha 1b-AR). The first version of the model was progressively modified and complicated by means of a many-step iterative procedure characterized by the employment of experimental validations of the model in each upgrading step. A combined simulated (molecular dynamics) and experimental mutagenesis approach was used to determine the structural and dynamic features characterizing the inactive and active states of alpha 1b-AR. The latest version of the model has been successfully challenged with respect to its ability to interpret and predict the functional properties of a large number of mutants. The iterative approach employed to describe alpha 1b-AR activation in terms of molecular structure and dynamics allows further complications of the model to allow prediction and interpretation of an ever-increasing number of experimental data.
PID Serval
serval:BIB_010485B66D7C
PMID
Date de création
2008-01-24T10:05:32.464Z
Date de création dans IRIS
2025-05-20T19:27:31Z