The interdomain movements of the ligand binding domain (LBD) of mGluR1 in response to agonist or antagonist binding are studied by 2 ns molecular dynamics (MD) simulations. Our results indicate that MD is able to reproduce many of the experimentally determined features of the open and closed conformations of LBD. Analysis of the ligand behavior over time allows to delineate some of the molecular determinants responsible for the agonist-induced or antagonist-blocked LBD responses
Molecular Dynamic Simulation of the ligand binding domain of mGluR1 in response to agonist and antagonist binding / Costantino, Gabriele; A., Macchiarulo; M., Belenekin; R., Pellicciari. - In: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. - ISSN 0920-654X. - 16:(2002), pp. 779-784. [10.1023/A:1023876410800]
Molecular Dynamic Simulation of the ligand binding domain of mGluR1 in response to agonist and antagonist binding
COSTANTINO, Gabriele;
2002-01-01
Abstract
The interdomain movements of the ligand binding domain (LBD) of mGluR1 in response to agonist or antagonist binding are studied by 2 ns molecular dynamics (MD) simulations. Our results indicate that MD is able to reproduce many of the experimentally determined features of the open and closed conformations of LBD. Analysis of the ligand behavior over time allows to delineate some of the molecular determinants responsible for the agonist-induced or antagonist-blocked LBD responses| File | Dimensione | Formato | |
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