Molecular dynamic simulation of mGluR5 amino terminal domain : essential dynamics analysis captures the agonist or antagonist behaviour of ligands
Articolo
Data di Pubblicazione:
2013
Citazione:
Molecular dynamic simulation of mGluR5 amino terminal domain : essential dynamics analysis captures the agonist or antagonist behaviour of ligands / A. Casoni, F. Clerici, A. Contini. - In: JOURNAL OF MOLECULAR GRAPHICS & MODELLING. - ISSN 1093-3263. - 41(2013 Feb), pp. 72-78. [10.1016/j.jmgm.2013.02.002]
Abstract:
We describe the application of molecular dynamics followed by principal component analysis to study
the inter-domain movements of the ligand binding domain (LBD) of mGluR5 in response to the binding of
selected agonists or antagonists. Our results suggest that the method is an attractive alternative to current
approaches to predict the agonist-induced or antagonist-blocked LBD responses. The ratio between the
eigenvalues of the first and second eigenvectors (R1,2) is also proposed as a numerical descriptor for
discriminating the ligand behavior as a mGluR5 agonist or antagonist.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Essential dynamics; Glutamate metabotropic receptor; Molecular dynamic simulations; Principal component analysis
Elenco autori:
A. Casoni, F. Clerici, A. Contini
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